Campestanol
PubChem CID: 119394
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| Compound Synonyms | Campestanol, 474-60-2, 5alpha-campestan-3beta-ol, Ergostan-3-ol, (3.beta.,5.alpha.,24R)-, Plant Sterols/Stanols, 24beta-Ethylcholestanol, 5alpha-Dihydrocampesterol, 24beta-Methyl cholestanol, Dihydrocampesterin, 5alpha-Campestanol, UNII-5J08LF99N1, 5J08LF99N1, (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol, Ergostan-3-ol, (3beta,5alpha,24R)-, DTXSID3040988, CHEBI:36799, NEOSPONGOSTEROL, DIHYDRO-, 24.BETA.-METHYLCHOLESTANOL, 5.ALPHA.-DIHYDROCAMPESTEROL, 24alpha-Methyl-5alpha-cholestan-3beta-ol, Chalinastanol, 5.ALPHA.-ERGOSTAN-3.BETA.-OL, (24R)-, 5alpha-Ergostan-3beta-ol, 5.alpha.-Ergostan-3.beta.-ol, 5alpga-Ergostan-3-beta-ol, (24R)-5alpha-ergostan-3beta-ol, (3.beta.,5.alpha.)-Ergostan-3-ol, Ergostan-3-ol, (3.beta.,5.alpha.)-, (3S,5S,8R,9S,10S,13R,14S,17R)-17-((2R,5R)-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-ol, 24S-Methyl-5-.alpha.-cholestan-3-.beta.-ol, 5 alpha (H)-Campestanol, 5alpha-Ergostan-3-beta-ol, SCHEMBL167154, 24BETA-METHYLCHOLESTANOL, DTXCID301436322, LMST01030103, AKOS040744794, FC19642, DA-62021, 1ST000521, HY-113288, 5ALPHA-ERGOSTAN-3BETA-OL, (24R)-, CS-0059519, NS00077009, 24 alpha-methyl-5 alpha-cholestan-3 beta-ol, Q15410858, 5a-Cholestan-24(RS)-methyl-3b-ol, (3b,5a,24R)-Ergostan-3-ol, 24b-Ethylcholestanol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Cholestane steroids, Ergostane steroids |
| Deep Smiles | O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@H]CC)C))C))))C))))))C)))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Ergostane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H50O |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ARYTXMNEANMLMU-ATEDBJNTSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 1.0 |
| Logs | -6.88 |
| Rotatable Bond Count | 5.0 |
| Logd | 7.154 |
| Synonyms | campestanol, ergostanol |
| Esol Class | Poorly soluble |
| Functional Groups | CO |
| Compound Name | Campestanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 402.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.9081834 |
| Inchi | InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Reference:ISBN:9788172362140 - 3. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788172362140; ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Reference:ISBN:9788172362089 - 5. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Calendula Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 8. Outgoing r'ship
FOUND_INto/from Conocephalum Conicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Dioscorea Deltoidea (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12118511 - 10. Outgoing r'ship
FOUND_INto/from Dioscorea Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Melodorum Oldhamii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Solanum Lycopersicum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all