Withaperuvin D
PubChem CID: 101293639
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| Compound Synonyms | Withaperuvin D, 87749-17-5, CHEBI:186293, DTXSID401317460, (1S,3R,4R,7S,8S,11S,12R,15R,16S,17R)-7-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadecan-13-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(CC2CCC3C2CCC2C3CC3CC4CC(C)C2C3C4)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@@H]O7)[C@@H]6O))))))O)))))))))O)))))O)C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC(CC2CCC3C2CCC2C3CC3OC4CC(O)C2C3C4)O1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,3R,4R,7S,8S,11S,12R,15R,16S,17R)-7-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadecan-13-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H40O9 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(CC2CCC3C2CCC2C3CC3OC4CC(=O)C2C3C4)O1 |
| Inchi Key | DMAZCUJZFYKTRY-AURYBRBTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | withaperuvin d |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC1=C(C)C(=O)OCC1, CO, COC |
| Compound Name | Withaperuvin D |
| 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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H40O9/c1-13-10-19(37-22(31)14(13)2)25(5,32)27(34)9-8-26(33)16-11-20-28(35)21(30)17(36-20)12-18(29)24(28,4)15(16)6-7-23(26,27)3/h15-17,19-21,30,32-35H,6-12H2,1-5H3/t15-,16+,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]5[C@]6([C@@]4(C(=O)C[C@H]([C@@H]6O)O5)C)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