(1R,10R,12S)-3,12-dihydroxy-4-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-trien-8-one
PubChem CID: 101335609
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCC2(CC3)C2CCCCC12 |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | COccO)cccc6CC)C))))C=O)C[C@@H][C@]6CC[C@]OC6))C6C)C))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CC3CCC2(CO3)C2CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,10R,12S)-3,12-dihydroxy-4-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-trien-8-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H28O5 |
| Scaffold Graph Node Bond Level | O=C1CC2CC3CCC2(CO3)c2ccccc21 |
| Inchi Key | SUDWEJIYLMEIED-RVHYNSKXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | taxamairein c |
| Esol Class | Moderately soluble |
| Functional Groups | CO[C@](C)(C)O, cC(C)=O, cO, cOC |
| Compound Name | (1R,10R,12S)-3,12-dihydroxy-4-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-trien-8-one |
| Exact Mass | 360.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 360.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H28O5/c1-11(2)12-8-13-14(22)9-15-19(3,4)21(24)7-6-20(15,10-26-21)16(13)17(23)18(12)25-5/h8,11,15,23-24H,6-7,9-10H2,1-5H3/t15-,20+,21-/m0/s1 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@]24CC[C@@](C3(C)C)(OC4)O)O)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Reference:ISBN:9788171360536