Morphine
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Basic Info
| FADB-China ID | C0036 |
| Substance Name | Pericarpium Papaveris |
| Substance Chinese Name | 罂粟壳 |
| Molecular Name | Morphine |
| Molecular Chinese Name | 吗啡 |
| 2D Structure | |
| CAS Number | None |
| PubChem CID | 5288826 |
| Formula | C17H19NO3 |
| IUPAC Name | (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol |
| InChI Key | BQJCRHHNABKAKU-KBQPJGBKSA-N |
| InChI | InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 |
| Canonical SMILES | CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O |
| Isomeric SMILES | CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Improve taste |
| Molecular Synonyms |
Morphine
Morphia
Morphinum
Morphium
Morphina
Morphin
(-)-Morphine
Duromorph
MS Contin
DepoDur
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 06, 2019 10:55 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 285.34 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Complexity | 494 |
| Monoisotopic Mass | 285.13649348 |
| Exact Mass | 285.13649348 |
| XLogP | 0.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Defined Atom Stereocenter Count | 5 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9882 |
| Human Intestinal Absorption | HIA+ | 0.9971 |
| Caco-2 Permeability | Caco2+ | 0.8867 |
| P-glycoprotein Substrate | Substrate | 0.8787 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8782 |
| Non-inhibitor | 0.9560 | |
| Renal Organic Cation Transporter | Inhibitor | 0.6221 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5027 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7451 |
| CYP450 2D6 Substrate | Substrate | 0.8919 |
| CYP450 3A4 Substrate | Substrate | 0.7375 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5191 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9046 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6470 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8155 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9176 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7503 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8367 |
| Non-inhibitor | 0.8740 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.9634 |
| Fish Toxicity | High FHMT | 0.8786 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8762 |
| Honey Bee Toxicity | Low HBT | 0.6069 |
| Biodegradation | Not ready biodegradable | 0.9944 |
| Acute Oral Toxicity | II | 0.7376 |
| Carcinogenicity (Three-class) | Non-required | 0.6614 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.9929 | LogS |
| Caco-2 Permeability | 1.2429 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.8989 | LD50, mol/kg |
| Fish Toxicity | 0.9920 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8131 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0037 |
| Food Image |  |
| Food Name | Hot pot |
| Food Chinese Name | 火锅 |
| Food Type | Processed food |
| References | List of non-edible substances that may be illegally added in food (first batch) |
| FADB-China ID | F0038 |
| Food Image |  |
| Food Name | Hotpot condiment |
| Food Chinese Name | 火锅底料 |
| Food Type | Processed food |
| References | List of non-edible substances that may be illegally added in food (first batch) |
| FADB-China ID | F0039 |
| Food Image |  |
| Food Name | Snack |
| Food Chinese Name | 小吃 |
| Food Type | Processed food |
| References | List of non-edible substances that may be illegally added in food (first batch) |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Codeine |
DrugBank, FRCD, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
Cyprenorphine |
DrugBank |
Link |
||
Codeine-N-oxide |
DrugBank |
Link |
||
Dihydromorphine |
DrugBank, ToxCast & Tox21 Chemicals |
Link |
||
Ethylmorphine |
DrugBank, ToxCast & Tox21 Chemicals |
Link |
||
Acetorphine |
DrugBank |
Link |
||
Heroin |
DrugBank, FRCD, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Hydromorphinol |
DrugBank |
Link |
||
Desomorphine |
DrugBank |
Link |
||
Acetyldihydrocodeine |
DrugBank |
Link |
||
Dihydrocodeine |
DrugBank, , ToxCast & Tox21 Chemicals |
Link |
||
Buprenorphine |
DrugBank, , T3DB |
Link |
||
Benzylmorphine |
DrugBank |
Link |
||
Nalbuphine |
DrugBank, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Codeine methylbromide |
DrugBank |
Link |
||
Dihydroetorphine |
DrugBank |
Link |
||
Etorphine |
DrugBank |
Link |
||
Diacetylmorphine |
DrugBank, FRCD, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Cocinic Acid |
FRCD |
Link |
||
Nalorphine hydrochloride |
ToxCast & Tox21 Chemicals |
Link |
||
Dihydrocodeine |
DrugBank, , ToxCast & Tox21 Chemicals |
Link |
||
Codeine-6-glucuronide |
FRCD |
Link |
||
Norcodeine |
ToxCast & Tox21 Chemicals |
Link |
||
14-Hydroxycodeinone |
FRCD |
Link |
||
Fatty acids, coco |
FRCD |
Link |
||
Normorphine |
ToxCast & Tox21 Chemicals |
Link |
||
Y-Morphine |
FRCD |
Link |
||
6-beta Naltrexol |
FRCD |
Link |
||
Morphine-3-glucuronide |
FRCD |
Link |
||
Morphine-6-glucuronide |
FRCD |
Link |
||
Nalorphine |
FRCD |
Link |
||
Nicocodeine |
FRCD |
Link |
||
Nicomorphine |
FRCD |
Link |
||
Pholcodine |
FRCD |
Link |
||
Thebacon |
FRCD |
Link |
||
Buprenorphine hydrochloride |
ToxCast & Tox21 Chemicals |
Link |
||
N-Norcodeine hydrochloride |
ToxCast & Tox21 Chemicals |
Link |
||
Dihydroisocodeine |
DrugBank, , ToxCast & Tox21 Chemicals |
Link |
||
(-)-Heroin hydrochloride |
ToxCast & Tox21 Chemicals |
Link |
||
Morphine sulfate pentahydrate |
ToxCast & Tox21 Chemicals |
Link |
||
N-Normorphine hydrochloride |
ToxCast & Tox21 Chemicals |
Link |
||
Codeinone |
FRCD |
Link |
||
Diprenorphine |
DrugBank |
Link |
||
AC1L23NL |
DrugBank, , T3DB |
Link |