Withaperuvin
PubChem CID: 333470
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| Compound Synonyms | WITHAPERUVIN, 78285-97-9, NSC334387, DTXSID60318734, (2R)-2-[(1S)-1-hydroxy-1-[(4S,5S,6S,8R,9S,10R,13S,14R,17S)-4,5,6,14,17-pentahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one, (2R)-2-((1S)-1-hydroxy-1-((4S,5S,6S,8R,9S,10R,13S,14R,17S)-4,5,6,14,17-pentahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta(a)phenanthren-17-yl)ethyl)-4,5-dimethyl-2,3-dihydropyran-6-one, CHEMBL1984607, DTXCID00269857, NSC-334387, NCI60_002929, 17S,20S,22R-4beta,5beta,6alpha,14alpha,17beta,20alpha-hexahydroxy-1-oxo-ergosta-2,24-dienolide |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| 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@]O)CC[C@@][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=C[C@@H]6O))))))O))O))))))))O)))))O)C |
| Heavy Atom Count | 37.0 |
| 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 | 1110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R)-2-[(1S)-1-hydroxy-1-[(4S,5S,6S,8R,9S,10R,13S,14R,17S)-4,5,6,14,17-pentahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H40O9 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(CC2CCC3C2CCC2C3CCC3CC=CC(=O)C32)O1 |
| Inchi Key | XLUKITCTLVOOAW-VQDSAXESSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | withaperuvin |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C(=O)OCC1, CC=CC(C)=O, CO |
| Compound Name | Withaperuvin |
| Exact Mass | 520.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 520.6 |
| 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 |
| Inchi | InChI=1S/C28H40O9/c1-14-12-21(37-22(32)15(14)2)25(5,33)27(35)11-10-26(34)17-13-20(31)28(36)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30-31,33-36H,8-13H2,1-5H3/t16-,17+,19-,20-,21+,23-,24-,25-,26+,27-,28+/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]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)O)C)O)O)O)C |
| 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 Physalis Peruviana (Plant) Rel Props:Reference:ISBN:9788185042114