Momordicin
PubChem CID: 57518366
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| Compound Synonyms | Momordicin-28, Momordicin, (+)-Momordicin, Momordicin, (+)-, BWR6B8CZ53, UNII-BWR6B8CZ53, 13-Hydroxy-28-methoxyurs-11-en-3-one, URS-11-EN-3-one, 13-hydroxy-28-methoxy-, 1392-51-4, (4aR,6aR,6aS,6bS,8aS,11R,12S,12aR,14aR,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picen-3-one, SCHEMBL21264219, BDBM604154, US11660306, Example Momordicin, Q6897442 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Np Classifier Class | Bauerane triterpenoids, Ursane and Taraxastane triterpenoids |
| Deep Smiles | COC[C@]CC[C@H][C@@H][C@H]6[C@@][C@]CC%10))C)[C@]C)CC[C@@H][C@][C@H]6C=C%10)))C)CCC=O)C6C)C)))))))))))O)))C))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 891.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (4aR,6aR,6aS,6bS,8aS,11R,12S,12aR,14aR,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picen-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H50O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C2C=CC2C4CCCCC4CCC23)C1 |
| Inchi Key | SQYPHCMLIZHTPW-LWIDLGQCSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | momordicin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CC=CC, CO, COC |
| Compound Name | Momordicin |
| Exact Mass | 470.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 470.7 |
| 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/C31H50O3/c1-20-9-15-30(19-34-8)18-17-29(7)28(6)14-10-22-26(3,4)24(32)12-13-27(22,5)23(28)11-16-31(29,33)25(30)21(20)2/h11,16,20-23,25,33H,9-10,12-15,17-19H2,1-8H3/t20-,21+,22+,23-,25-,27+,28-,29+,30-,31+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@]3([C@@]4(CC[C@@H]5[C@@]([C@H]4C=C[C@@]3([C@@H]2[C@H]1C)O)(CCC(=O)C5(C)C)C)C)C)COC |
| 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 Balsamina (Plant) Rel Props:Reference:ISBN:9788172361266