Withacoagin
PubChem CID: 14236709
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| Compound Synonyms | Withacoagin, (+)-Withacoagin, UNII-P6T7X0Q5M9, P6T7X0Q5M9, 119539-81-0, Ergosta-2,6,24-trien-26-oic acid, 5,20,22-trihydroxy-1-oxo-, delta-lactone, (5alpha,22R)-, ERGOSTA-2,6,24-TRIEN-26-OIC ACID, 5,20,22-TRIHYDROXY-1-OXO-, .DELTA.-LACTONE, (5.ALPHA.,22R)-, (2R)-2-((1R)-1-hydroxy-1-((5S,8S,9S,10R,13S,14S,17S)-5-hydroxy-10,13-dimethyl-1-oxo-8,9,11,12,14,15,16,17-octahydro-4H-cyclopenta(a)phenanthren-17-yl)ethyl)-4,5-dimethyl-2,3-dihydropyran-6-one, (2R)-2-[(1R)-1-hydroxy-1-[(5S,8S,9S,10R,13S,14S,17S)-5-hydroxy-10,13-dimethyl-1-oxo-8,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one, SCHEMBL26323835, Q27286291 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | CC=CC)C=O)O[C@H]C6)[C@@][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C=C[C@@][C@]6C)C=O)C=CC6)))))O)))))))))))))O)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 992.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R)-2-[(1R)-1-hydroxy-1-[(5S,8S,9S,10R,13S,14S,17S)-5-hydroxy-10,13-dimethyl-1-oxo-8,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H38O5 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(CC2CCC3C4C=CC5CC=CC(=O)C5C4CCC23)O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UYRXFMXVVKNLDH-VHXUWDKCSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.439 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.394 |
| Synonyms | withacoagin |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=C(C)C(=O)OCC1, CC=CC, CC=CC(C)=O, CO |
| Compound Name | Withacoagin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 454.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 454.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.996163400000002 |
| Inchi | InChI=1S/C28H38O5/c1-16-15-23(33-24(30)17(16)2)27(5,31)21-9-8-19-18-10-14-28(32)12-6-7-22(29)26(28,4)20(18)11-13-25(19,21)3/h6-7,10,14,18-21,23,31-32H,8-9,11-13,15H2,1-5H3/t18-,19-,20-,21-,23+,25-,26-,27+,28-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C=C[C@@]5([C@@]4(C(=O)C=CC5)C)O)C)O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Withania Coagulans (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Withania Sommifera (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all