Momorcharaside B
PubChem CID: 131828
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| Compound Synonyms | Momorcharaside B, 134886-64-9, (3R,4R,5S,6S)-2-methyl-6-[(9S,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol, CHEBI:188039, beta-D-Glucopyranoside, (3beta,9beta,10alpha,22S,23R,24R)-22,23,24,25-tetrahydroxy-9-methyl-19-norlanost-5-en-3-yl |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 |
| Np Classifier Class | Cucurbitane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OCCC[C@H]C=CCC[C@]6C)CC[C@][C@@]6C)CC[C@@H]5[C@@H][C@@H][C@H][C@H]CO)C)C))O))O))O))C))))))C))))))))C6C)C))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (3R,4R,5S,6S)-2-methyl-6-[(9S,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H62O10 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 |
| Inchi Key | BQQVUJRUVFZIJJ-MCUCJKLQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | momorcharaside b |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | Momorcharaside B |
| Exact Mass | 654.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.434 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 654.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H62O10/c1-18(25(38)28(41)30(43)33(4,5)44)19-13-14-36(8)23-11-9-20-21(34(23,6)15-16-35(19,36)7)10-12-24(32(20,2)3)46-31-29(42)27(40)26(39)22(17-37)45-31/h9,18-19,21-31,37-44H,10-17H2,1-8H3/t18-,19+,21-,22+,23?,24?,25-,26+,27-,28+,29+,30+,31-,34+,35+,36-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]3(C2CC=C4[C@@H]3CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)[C@@H]([C@H]([C@H](C(C)(C)O)O)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 Momordica Charantia (Plant) Rel Props:Reference:ISBN:9788185042145