Petrovin B
PubChem CID: 10704987
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Petrovin B, (+)-7-Hydroxycostol, 7-Hydroxycostol, (+)-, GY36FVC24F, 7-Hydroxycostol, 86703-05-1, (2S,4aR,8aS)-2-(1-(Hydroxymethyl)vinyl)-4a-methyl-8-methylene-decalin-2-ol, UNII-GY36FVC24F, DTXSID601131412, (2S,4aR,8aS)-Decahydro-2-hydroxy-4a-methyl-beta,8-bis(methylene)-2-naphthaleneethanol, (2S,4aR,8aS)-Decahydro-2-hydroxy-4a-methyl-I(2),8-bis(methylene)-2-naphthaleneethanol, 2-Naphthaleneethanol, decahydro-2-hydroxy-4a-methyl-beta,8-bis(methylene)-, (2S,4aR,8aS)-, (2S,4AR,8AS)-DECAHYDRO-2-HYDROXY-4A-METHYL-.BETA.,8-BIS(METHYLENE)-2-NAPHTHALENEETHANOL, 2-NAPHTHALENEETHANOL, DECAHYDRO-2-HYDROXY-4A-METHYL-.BETA.,8-BIS(METHYLENE)-, (2S,4AR,8AS)-, 2-NAPHTHALENEETHANOL, DECAHYDRO-2-HYDROXY-4A-METHYL-.BETA.,8-BIS(METHYLENE)-, (2S-(2.ALPHA.,4A.BETA.,8A.ALPHA.))-, 2-Naphthaleneethanol, decahydro-2-hydroxy-4a-methyl-beta,8-bis(methylene)-, (2S-(2alpha,4abeta,8aalpha))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | OCC=C)[C@]O)CC[C@@][C@@H]C6)C=C)CCC6)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4aR,8aS)-2-(3-hydroxyprop-1-en-2-yl)-4a-methyl-8-methylidene-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CCCCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SDWGOFYIBUYAQT-ZNMIVQPWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.4 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.984 |
| Synonyms | 7-hydroxycostol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | Petrovin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| 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 |
| Esol | -3.126401 |
| Inchi | InChI=1S/C15H24O2/c1-11-5-4-6-14(3)7-8-15(17,9-13(11)14)12(2)10-16/h13,16-17H,1-2,4-10H2,3H3/t13-,14+,15-/m0/s1 |
| Smiles | C[C@]12CCCC(=C)[C@@H]1C[C@@](CC2)(C(=C)CO)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Gilvescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bryophyllum Calycinum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ipomoea Arachnosperma (Plant) Rel Props:Reference:ISBN:9788185042138 - 5. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 6. Outgoing r'ship
FOUND_INto/from Ipomoea Dichroa (Plant) Rel Props:Reference:ISBN:9788185042138 - 7. Outgoing r'ship
FOUND_INto/from Oenanthe Fistulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all