momordicin II
PubChem CID: 101019708
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| Compound Synonyms | Momordicine II, 91590-75-9, Momordicin II, 19-Norlanosta-5,24-diene-9-carboxaldehyde, 23-(beta-D-glucopyranosyloxy)-3,7-dihydroxy-, (3beta,7beta,9beta,10alpha)-, (3S,7S,8S,9R,10R,13R,14S,17R)-3,7-dihydroxy-4,4,13,14-tetramethyl-17-[(2R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde, DTXSID901317784, 3,7-dihydroxy-4,4,13,14-tetramethyl-17-(6-methyl-4-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyhept-5-en-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthrene-9-carbaldehyde, 3,7-dihydroxy-4,4,13,14-tetramethyl-17-[6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde, HY-N8839, AKOS040762063, FS-8275, CS-0149153, (1R,3aS,3bS,4S,7S,9aR,9bR,11aR)-4,7-dihydroxy-3a,6,6,11a-tetramethyl-1-[(2R)-6-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-1H,2H,3H,3bH,4H,7H,8H,9H,9aH,10H,11H-cyclopenta[a]phenanthrene-9b-carbaldehyde |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCCC2CCC3C2CCC2C4CCCCC4CCC32)CC1 |
| Np Classifier Class | Cucurbitane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OCC[C@H][C@H]CC[C@@][C@]5C)CC[C@@][C@H]6[C@@H]O)C=C[C@H]6CC[C@@H]C6C)C))O)))))))))C=O))))))C)))))C)))C=CC)C)))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OCCCC2CCC3C2CCC2C4CCCCC4CCC32)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (3S,7S,8S,9R,10R,13R,14S,17R)-3,7-dihydroxy-4,4,13,14-tetramethyl-17-[(2R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H58O9 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3C(CCCOC4CCCCO4)CCC3C2C1 |
| Inchi Key | WCYLDCDQWJYEPO-RMDIKJGVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | momordicine ii |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=CC, CC=C(C)C, CC=O, CO, CO[C@@H](C)OC |
| Compound Name | momordicin II |
| Exact Mass | 634.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.408 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 634.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H58O9/c1-19(2)14-21(44-32-30(43)29(42)28(41)26(17-37)45-32)15-20(3)22-10-11-35(7)31-25(39)16-24-23(8-9-27(40)33(24,4)5)36(31,18-38)13-12-34(22,35)6/h14,16,18,20-23,25-32,37,39-43H,8-13,15,17H2,1-7H3/t20-,21?,22-,23-,25+,26-,27+,28-,29+,30-,31+,32-,34-,35+,36-/m1/s1 |
| Smiles | C[C@H](CC(C=C(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H]2CC[C@@]3([C@@]2(CC[C@@]4([C@H]3[C@H](C=C5[C@H]4CC[C@@H](C5(C)C)O)O)C=O)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:9788171360536; ISBN:9788185042114; ISBN:9788185042145