Caratuberside B
PubChem CID: 189698
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| Compound Synonyms | CARATUBERSIDE B, 119767-18-9, beta-D-Galactopyranoside, (3beta,14beta)-14,20-dihydroxypregnan-3-yl 6-deoxy-4-O-beta-D-glucopyranosyl-3-O-methyl-, 14,20-dihydroxypregnan-3-yl 6-deoxy-4-o-hexopyranosyl-3-o-methylhexopyranoside, DTXSID80923107 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)CC2)CC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | COCCO)COCCCCCC6)CCCC6CCCC6O)CCC5CO)C))))))C)))))))))C))))))OCC6OCOCCO))CCC6O))O))O)))))))C |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)OC2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[5-hydroxy-6-[[14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H58O12 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)OC2)OC1 |
| Inchi Key | AMDCWRHQFJRCAD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | caratuberside b |
| Esol Class | Soluble |
| Functional Groups | CO, COC, COC(C)OC |
| Compound Name | Caratuberside B |
| Exact Mass | 658.393 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.393 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 658.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H58O12/c1-16(36)20-10-13-34(41)22-7-6-18-14-19(8-11-32(18,3)21(22)9-12-33(20,34)4)44-31-27(40)29(42-5)28(17(2)43-31)46-30-26(39)25(38)24(37)23(15-35)45-30/h16-31,35-41H,6-15H2,1-5H3 |
| Smiles | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C(C)O)O)C)C)O)OC)OC6C(C(C(C(O6)CO)O)O)O |
| 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 Caralluma Tuberculata (Plant) Rel Props:Reference:ISBN:9788185042114