Ashwagandhanolide
PubChem CID: 16099532
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| Compound Synonyms | ashwagandhanolide, 919478-81-2, CHEMBL507211, AT41652 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(CC2CCC3C2CCC2C3CC(CC3CC4C5CCC(CC6CCCC(C)C6)C5CCC4C4C(C)CCCC34)C3CCCC(C)C32)C1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=C[C@@H]6O))))))O))S[C@H]C[C@H][C@@H]CC[C@@H][C@@]5C)CC[C@@H]9[C@@][C@@]%13O)[C@@H]O)C=CC6=O))))))C))))))[C@@H][C@H]CC=CC=O)O6))CO)))C))))C)))))))))))))))))))))C |
| Heavy Atom Count | 69.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC(CC2CCC3C2CCC2C3CC(SC3CC4C5CCC(CC6CCCC(O)O6)C5CCC4C4C(O)CCCC34)C3CCCC(O)C32)O1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2150.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Uniprot Id | n.a., P23219, P35354 |
| Iupac Name | (2R)-2-[(1S)-1-[(4S,5R,6S,8S,9S,10R,13S,14S,17R)-6-[[(4S,5R,6S,8S,9S,10R,13S,14S,17R)-4,5-dihydroxy-17-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-6-yl]sulfanyl]-4,5-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C56H78O12S |
| Scaffold Graph Node Bond Level | O=C1C=CCC(CC2CCC3C2CCC2C3CC(SC3CC4C5CCC(CC6CC=CC(=O)O6)C5CCC4C4C(=O)C=CCC34)C3CC=CC(=O)C32)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCURLCGFNKYNMO-DHHZIUIOSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -5.081 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.87 |
| Synonyms | ashwagandhanolide |
| Functional Groups | CC1=C(C)C(=O)OCC1, CC=CC(C)=O, CO, CSC |
| Compound Name | Ashwagandhanolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 974.521 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 974.521 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 975.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -10.058628999999998 |
| Inchi | InChI=1S/C56H78O12S/c1-27-21-41(67-49(63)33(27)25-57)29(3)35-9-11-37-31-23-47(55(65)45(61)15-13-43(59)53(55,7)39(31)17-19-51(35,37)5)69-48-24-32-38-12-10-36(30(4)42-22-28(2)34(26-58)50(64)68-42)52(38,6)20-18-40(32)54(8)44(60)14-16-46(62)56(48,54)66/h13-16,29-32,35-42,45-48,57-58,61-62,65-66H,9-12,17-26H2,1-8H3/t29-,30-,31-,32-,35+,36+,37-,38-,39-,40-,41+,42+,45-,46-,47-,48-,51+,52+,53-,54-,55+,56+/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@]5([C@@]4(C(=O)C=C[C@@H]5O)C)O)S[C@H]6C[C@H]7[C@@H]8CC[C@@H]([C@]8(CC[C@@H]7[C@@]9([C@]6([C@H](C=CC9=O)O)O)C)C)[C@H](C)[C@H]1CC(=C(C(=O)O1)CO)C)C)CO |
| Nring | 10.0 |
| 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 Withania Somnifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all