Momordicoside I
PubChem CID: 71717036
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| Compound Synonyms | Momordicoside I, 81371-55-3, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(((1R,4S,5S,8R,9R,12S,13S,16S)-8-((E,2R)-6-hydroxy-6-methylhept-4-en-2-yl)-5,9,17,17-tetramethyl-18-oxapentacyclo(10.5.2.01,13.04,12.05,9)nonadec-2-en-16-yl)oxy)oxane-3,4,5-triol, CHEMBL2335918, CHEBI:169777, DTXSID901317122 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC3C4(CCC5C6CCCC6CCC53CC4)C2)CC1 |
| Np Classifier Class | Cucurbitane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@@H][C@@]C6C)C))C=C[C@@H][C@@]6CO7))CC[C@][C@@]6C)CC[C@@H]5[C@@H]C/C=C/CO)C)C)))))C))))))C))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C4(CCC5C6CCCC6CCC53CO4)C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H58O8 |
| Scaffold Graph Node Bond Level | C1=CC23CC(OC4CCCCO4)CCC2C2(CCC4CCCC4C12)CO3 |
| Inchi Key | KJEYALWPYVKAPR-RFIGSTHDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | corresponding 3-o-β-d-glucopyranoside (momordicoside i), momordicoside i |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C, CC=CC, CO, COC, CO[C@@H](C)OC |
| Compound Name | Momordicoside I |
| Exact Mass | 618.413 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.413 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 618.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C36H58O8/c1-21(9-8-14-31(2,3)41)22-12-15-34(7)24-13-16-36-25(35(24,20-42-36)18-17-33(22,34)6)10-11-26(32(36,4)5)44-30-29(40)28(39)27(38)23(19-37)43-30/h8,13-14,16,21-30,37-41H,9-12,15,17-20H2,1-7H3/b14-8+/t21-,22-,23-,24+,25+,26+,27-,28+,29-,30+,33-,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@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC4)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172361792; ISBN:9788185042114