CID 101293615
PubChem CID: 101293615
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| Compound Synonyms | Momordicine I, Momordicin I, 91590-76-0, GLXC-13590, MSK177535, FS-7484, (3S,7S,8S,9R,10R,13R,14S,17R)-3,7-Dihydroxy-17-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde, Momordicine IFS-7484, (3S,7S,8S,9R,10R,13R,14S,17R)-3,7-Dihydroxy-17-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Cucurbitane triterpenoids |
| Deep Smiles | O=C[C@@]CC[C@][C@@][C@@H]6[C@H]C=C[C@H]%10CC[C@@H]C6C)C))O)))))))O)))C)CC[C@@H]5[C@@H]CCC=CC)C)))O)))C))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Cucurbitacins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 869.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,7S,8S,9R,10R,13R,14S,17R)-3,7-dihydroxy-17-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O4 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Inchi Key | QBXNBPFTVLJTMK-KIAXAHKRSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | momordicine, momordicine i, momordicines i |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=CC, CC=C(C)C, CC=O, CO |
| Compound Name | CID 101293615 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O4/c1-18(2)14-20(32)15-19(3)21-10-11-29(7)26-24(33)16-23-22(8-9-25(34)27(23,4)5)30(26,17-31)13-12-28(21,29)6/h14,16-17,19-22,24-26,32-34H,8-13,15H2,1-7H3/t19-,20?,21-,22-,24+,25+,26+,28-,29+,30-/m1/s1 |
| Smiles | C[C@H](CC(C=C(C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)O)O)C=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17913080