Lovastatin
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Basic Info
| FADB-China ID | C0399 |
| Substance Name | Red yeast rice |
| Substance Chinese Name | 红米 |
| Molecular Name | Lovastatin |
| Molecular Chinese Name | 洛伐他汀 |
| 2D Structure | |
| CAS Number | 75330-75-5 |
| PubChem CID | 53232 |
| Formula | C24H36O5 |
| IUPAC Name | [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate |
| InChI Key | PCZOHLXUXFIOCF-BXMDZJJMSA-N |
| InChI | InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 |
| Canonical SMILES | CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C |
| Isomeric SMILES | CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Improve color, Reduce cost |
| Molecular Synonyms |
Lovastatin
Mevinolin
Mevacor
Lovalip
Monacolin K
Altoprev
Lovalord
Mevinacor
Nergadan
75330-75-5
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 404.5 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 7 |
| Complexity | 666 |
| Monoisotopic Mass | 404.25627426 |
| Exact Mass | 404.25627426 |
| XLogP | 4.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Defined Atom Stereocenter Count | 8 |
| 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+ | 0.9287 |
| Human Intestinal Absorption | HIA+ | 0.9452 |
| Caco-2 Permeability | Caco2- | 0.5484 |
| P-glycoprotein Substrate | Substrate | 0.7861 |
| P-glycoprotein Inhibitor | Inhibitor | 0.7046 |
| Inhibitor | 0.8388 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8299 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6141 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8333 |
| CYP450 2D6 Substrate | Non-substrate | 0.9116 |
| CYP450 3A4 Substrate | Substrate | 0.6868 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9045 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9291 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9230 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.7960 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8682 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7272 |
| Non-inhibitor | 0.7484 | |
| AMES Toxicity | Non AMES toxic | 0.8475 |
| Carcinogens | Non-carcinogens | 0.9519 |
| Fish Toxicity | High FHMT | 0.9919 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9997 |
| Honey Bee Toxicity | High HBT | 0.8405 |
| Biodegradation | Not ready biodegradable | 0.8819 |
| Acute Oral Toxicity | III | 0.6226 |
| Carcinogenicity (Three-class) | Non-required | 0.7315 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -5.9475 | LogS |
| Caco-2 Permeability | 0.8127 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.0554 | LD50, mol/kg |
| Fish Toxicity | 0.2268 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3330 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0111 |
| Food Image |  |
| Food Name | Rice |
| Food Chinese Name | 大米 |
| Food Type | Processed food |
| References | Quality and Authenticity Control of Functional Red Yeast RiceA Review |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Simvastatin |
DrugBank, ToxinDB, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Mevastatin |
DrugBank |
Link |
||
Pravastatin |
DrugBank, ToxinDB, |
Link |
||
(3r,5r)-7-((1r,2r,6s,8r,8as)-2,6-Dimethyl-8-{[(2r)-2-Methylbutanoyl]Oxy}-1,2,6,7,8,8a-Hexahydronaphthalen-1-Yl)-3,5-Dihydroxyheptanoic Acid |
DrugBank |
Link |
||
(1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL |
DrugBank |
Link |
||
Pravastatin |
DrugBank, ToxinDB, |
Link |
||
Pravastatin sodium |
ToxCast & Tox21 Chemicals |
Link |
||
Mevastatin |
ToxCast & Tox21 Chemicals |
Link |
||
Rechol |
DrugBank, ToxinDB, T3DB, ToxCast & Tox21 Chemicals |
Link |