MomordicosideB
PubChem CID: 101136501
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| Compound Synonyms | MomordicosideB, (3R,4S,6R)-6-[(3S,8R,9R,10R,13R,14R,17R)-3-[(2R,5S)-3,4-dihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3,4,5-tetrol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 318.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)CCC2CC2CCCCC2)CC1 |
| Np Classifier Class | Cucurbitane triterpenoids |
| Deep Smiles | OCCO[C@@H]OCCO[C@@H]O[C@H]CC[C@H]C=CC[C@@H][C@@]6C)CC[C@][C@]6C)CC[C@@H]5[C@H]C[C@@H][C@H]CO)C)C))O))O))O))C))))))C))))))))C6C)C))))))))CC[C@@H]6O[C@@H]OC[C@H]CC6O))O))O)))))))O))O)))))))CC[C@@H]6O))O))O |
| Heavy Atom Count | 66.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OCC2OC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)CCC2OC2CCCCO2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (3R,4S,6R)-6-[(3S,8R,9R,10R,13R,14R,17R)-3-[(2R,5S)-3,4-dihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3,4,5-tetrol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C47H80O19 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCC(OC4CCCCO4)C(COC4CCCCO4)O3)CCC2C2CCC3CCCC3C2C1 |
| Inchi Key | MOWDSRSBTXORLO-PTDWQRNOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | momordicoside b |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | MomordicosideB |
| Exact Mass | 948.529 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 948.529 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 949.1 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C47H80O19/c1-20(29(50)34(55)39(59)44(4,5)60)21-13-14-47(8)27-11-9-22-23(45(27,6)15-16-46(21,47)7)10-12-28(43(22,2)3)65-42-37(58)33(54)38(66-41-35(56)30(51)24(49)18-61-41)26(64-42)19-62-40-36(57)32(53)31(52)25(17-48)63-40/h9,20-21,23-42,48-60H,10-19H2,1-8H3/t20-,21-,23+,24-,25?,26?,27-,28+,29?,30?,31-,32?,33?,34+,35?,36?,37?,38-,39-,40-,41+,42+,45+,46-,47-/m1/s1 |
| Smiles | C[C@H]([C@H]1CC[C@]2([C@@]1(CC[C@@]3([C@H]2CC=C4[C@@H]3CC[C@@H](C4(C)C)O[C@H]5C(C([C@@H](C(O5)CO[C@H]6C(C([C@@H](C(O6)CO)O)O)O)O[C@H]7C(C([C@@H](CO7)O)O)O)O)O)C)C)C)C([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:9788185042114