Momordicoside L
PubChem CID: 101743788
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| Compound Synonyms | Momordicoside L, 81348-83-6, (3S,7S,8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde, CHEBI:176265, DTXSID201316961, AKOS040760568, FS-7654, DA-55613, HY-122919, CS-0090439 |
|---|---|
| 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(CC2CC3CCCCC3C3CCC4CCCC4C23)CC1 |
| Np Classifier Class | Cucurbitane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]C=C[C@H][C@][C@@H]6[C@]C)CC[C@@H][C@@]5C)CC9)))[C@@H]C/C=C/CO)C)C)))))C)))))))C=O)))CC[C@@H]C6C)C))O)))))))))[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(OC2CC3CCCCC3C3CCC4CCCC4C23)OC1 |
| Classyfire Subclass | Cucurbitacins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (3S,7S,8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 | 3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H58O9 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1OC1CCCCO1 |
| Inchi Key | BOHOBTRHAFBJOW-MLFDEFIASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 7-o-β-d-glucopyranoside of 3β, 7β, 25-trihydroxy-cucurbita-5,23-dien-19-al (momordicoside l), momordicoside l |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, CC(C)=CC, CC=O, CO, CO[C@@H](C)OC |
| Compound Name | Momordicoside L |
| 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 | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H58O9/c1-20(9-8-13-32(2,3)43)21-12-14-35(7)30-24(44-31-29(42)28(41)27(40)25(18-37)45-31)17-23-22(10-11-26(39)33(23,4)5)36(30,19-38)16-15-34(21,35)6/h8,13,17,19-22,24-31,37,39-43H,9-12,14-16,18H2,1-7H3/b13-8+/t20-,21-,22-,24+,25-,26+,27-,28+,29-,30+,31-,34-,35+,36-/m1/s1 |
| Smiles | C[C@H](C/C=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@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172361792; ISBN:9788185042114