Carpesterol
PubChem CID: 21155918
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| Compound Synonyms | Carpesterol, CHEMBL447731, [(3S,4S,5S,9R,10R,13R,14R,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-4,10,13-trimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21)C1CCCCC1 |
| Np Classifier Class | Ecdysteroids |
| Deep Smiles | CC[C@@H]CC)C))C[C@H][C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC=O)[C@@H][C@]6C)CC[C@@H][C@H]6C))OC=O)cccccc6))))))))))))))))))))))))C))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C3CCCC3CCC2C2CCC(OC(O)C3CCCCC3)CC12 |
| Classyfire Subclass | Stigmastanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 993.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(3S,4S,5S,9R,10R,13R,14R,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-4,10,13-trimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H54O4 |
| Scaffold Graph Node Bond Level | O=C(OC1CCC2C(C1)C(=O)C=C1C3CCCC3CCC12)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQWWCRLPWBAFIP-PRQOAQHDSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.7297297297297297 |
| Logs | -6.116 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.974 |
| Synonyms | (22r),22-hydroxy-6-oxo-4α-methyl-5α-stigmast-7-en-3β-yl benzoate (carpesterol), carpesterol |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)C=C(C)C, CO, cC(=O)OC |
| Compound Name | Carpesterol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.402 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 562.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -8.728069682926831 |
| Inchi | InChI=1S/C37H54O4/c1-8-25(22(2)3)20-31(38)23(4)28-14-15-29-27-21-32(39)34-24(5)33(41-35(40)26-12-10-9-11-13-26)17-19-37(34,7)30(27)16-18-36(28,29)6/h9-13,21-25,28-31,33-34,38H,8,14-20H2,1-7H3/t23-,24+,25+,28+,29-,30-,31+,33-,34+,36+,37+/m0/s1 |
| Smiles | CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)OC(=O)C5=CC=CC=C5)C)C)O)C(C)C |
| Nring | 5.0 |
| 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 Carpesium Abrotanoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Solanum Anguivi (Plant) Rel Props:Reference:ISBN:9788172361150 - 3. Outgoing r'ship
FOUND_INto/from Solanum Ferox (Plant) Rel Props:Reference:ISBN:9788172361150 - 4. Outgoing r'ship
FOUND_INto/from Solanum Incanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Solanum Indicum (Plant) Rel Props:Reference:ISBN:9788185042145 - 6. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Reference:ISBN:9788185042138 - 7. Outgoing r'ship
FOUND_INto/from Solanum Stramoniifolium (Plant) Rel Props:Reference:ISBN:9788185042053 - 8. Outgoing r'ship
FOUND_INto/from Solanum Surattense (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042084 - 9. Outgoing r'ship
FOUND_INto/from Solanum Virginianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Solanum Xanthocarpum (Plant) Rel Props:Source_db:npass_chem_all