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Basic Info
| FADB-China ID | C0377 |
| Substance Name | Turmeric |
| Substance Chinese Name | 姜黄 |
| Molecular Name | - |
| Molecular Chinese Name | - |
| 2D Structure | |
| CAS Number | 458-37-7 |
| PubChem CID | 969516 |
| Formula | C21H20O6 |
| IUPAC Name | (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione |
| InChI Key | VFLDPWHFBUODDF-FCXRPNKRSA-N |
| InChI | InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ |
| Canonical SMILES | COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O |
| Isomeric SMILES | COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Reduce cost |
| Molecular Synonyms |
Curcumin
458-37-7
Diferuloylmethane
Natural yellow 3
Turmeric yellow
Curcuma
Turmeric
Indian saffron
Gelbwurz
Kacha haldi
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 368.4 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 8 |
| Complexity | 507 |
| Monoisotopic Mass | 368.12598836 |
| Exact Mass | 368.12598836 |
| XLogP | 3.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.6162 |
| Human Intestinal Absorption | HIA+ | 0.9539 |
| Caco-2 Permeability | Caco2+ | 0.7093 |
| P-glycoprotein Substrate | Substrate | 0.5460 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5261 |
| Inhibitor | 0.6782 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8691 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8299 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7679 |
| CYP450 2D6 Substrate | Non-substrate | 0.8815 |
| CYP450 3A4 Substrate | Non-substrate | 0.5425 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9106 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6796 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.6715 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8994 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5392 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5716 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9421 |
| Non-inhibitor | 0.9040 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.8689 |
| Fish Toxicity | High FHMT | 0.9830 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9993 |
| Honey Bee Toxicity | High HBT | 0.6810 |
| Biodegradation | Not ready biodegradable | 0.9412 |
| Acute Oral Toxicity | III | 0.6349 |
| Carcinogenicity (Three-class) | Non-required | 0.7130 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.3641 | LogS |
| Caco-2 Permeability | 0.6485 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.5468 | LD50, mol/kg |
| Fish Toxicity | -0.3779 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.0319 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0135 |
| Food Image |  |
| Food Name | Saffron |
| Food Chinese Name | 藏红花 |
| Food Type | Non-processed food |
| References | Recombinase polymerase amplification |