Substance B
PubChem CID: 433154
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| Compound Synonyms | Substance B, 86851-61-8, DTXSID70330861, NSC324048, NSC-324048 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCC3C(C4CCCC4)CC4CC43C2C)C2CC(C)CCC2C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O=COCCOC=O)CCCC))C))O))))CC)CCCC5C=C)C9CC)COC=O)C)))CC=O)OCC7CC=O)OC6)))))C)))))))))O3))))cccoc5 |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | CC1C(C2CCC(O)OC3COC(O)CC32)CCC2C(C3CCOC3)CC3OC312 |
| Classyfire Subclass | Pentacarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-(4-acetyloxy-5,9a-dimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3H-pyrano[3,4-b]oxepin-5-yl)-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-hydroxy-3-methylpentanoate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H44O13 |
| Scaffold Graph Node Bond Level | C=C1C(C2CCC(=O)OC3COC(=O)CC32)CCC2C(c3ccoc3)CC3OC132 |
| Inchi Key | OMOVVBIIQSXZSZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | substance b |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C1(C)OC1C, CO, COC(C)=O, COC=O, coc |
| Compound Name | Substance B |
| Exact Mass | 672.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 672.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 672.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H44O13/c1-8-17(2)28(40)31(41)46-30-29(44-16-36)27(18(3)35-24(47-35)11-21(34(30,35)7)20-9-10-42-14-20)33(6)22-12-25(38)43-15-32(22,5)48-26(39)13-23(33)45-19(4)37/h9-10,14,16-17,21-24,27-30,40H,3,8,11-13,15H2,1-2,4-7H3 |
| Smiles | CCC(C)C(C(=O)OC1C(C(C(=C)C23C1(C(CC2O3)C4=COC=C4)C)C5(C6CC(=O)OCC6(OC(=O)CC5OC(=O)C)C)C)OC=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Reference:ISBN:9788172361150