Momordicoside C
PubChem CID: 71717037
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| Compound Synonyms | Momordicoside C, 78887-72-6, CHEMBL2335921, CHEBI:145191, DTXSID201316880 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)C2)CC1 |
| Np Classifier Class | Cucurbitane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H]CC[C@@H]C=CC[C@@H][C@@]6C)CC[C@][C@@]6C)CC[C@@H]5[C@@H]CCCCO)C)C))O))O)))C))))))C))))))))C6C)C))))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 56.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)O2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,8R,9R,10S,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H72O14 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCCC(COC4CCCCO4)O3)CCC2C2CCC3CCCC3C2C1 |
| Inchi Key | MKORKSXRXHAVFX-GAKVBPSZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | momordicoside c |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | Momordicoside C |
| Exact Mass | 800.492 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 800.492 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 801.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H72O14/c1-20(17-24(44)35(51)39(4,5)52)21-13-14-42(8)27-11-9-22-23(40(27,6)15-16-41(21,42)7)10-12-28(38(22,2)3)56-37-34(50)32(48)30(46)26(55-37)19-53-36-33(49)31(47)29(45)25(18-43)54-36/h9,20-21,23-37,43-52H,10-19H2,1-8H3/t20-,21-,23-,24?,25-,26-,27-,28+,29-,30-,31+,32+,33-,34-,35?,36-,37+,40+,41-,42+/m1/s1 |
| Smiles | C[C@H](CC(C(C(C)(C)O)O)O)[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]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)C)C |
| 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