(3beta,9beta,10alpha)-22,23-Dihydroxy-9-methyl-19-norlanosta-5,24-dien-3-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
PubChem CID: 131751649
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| Compound Synonyms | Momordicoside D, 78887-73-7, CHEBI:185868, DTXSID401109255, (3beta,9beta,10alpha)-22,23-Dihydroxy-9-methyl-19-norlanosta-5,24-dien-3-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside, (3I(2),9I(2),10I+/-)-22,23-Dihydroxy-9-methyl-19-norlanosta-5,24-dien-3-yl 6-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranoside, 2-[[6-[[17-(3,4-dihydroxy-6-methylhept-5-en-2-yl)-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)C2)CC1 |
| Np Classifier Class | Cucurbitane triterpenoids |
| Deep Smiles | OCCOCOCCOCOCCCCC=CCCC6C)CCCC6C)CCC5CCCC=CC)C)))O))O))C))))))C))))))))C6C)C))))))))CCC6O))O))O)))))))CCC6O))O))O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of Momordica charantia (bitter melon). Momordicoside D is found in bitter gourd and fruits. |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)O2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[6-[[17-(3,4-dihydroxy-6-methylhept-5-en-2-yl)-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H70O13 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCCC(COC4CCCCO4)O3)CCC2C2CCC3CCCC3C2C1 |
| Inchi Key | MIVTTWSEHJAYFE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | Momordicoside D, momordicoside d |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)OC |
| Compound Name | (3beta,9beta,10alpha)-22,23-Dihydroxy-9-methyl-19-norlanosta-5,24-dien-3-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside |
| Exact Mass | 782.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 782.482 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 783.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H70O13/c1-20(2)17-25(44)30(45)21(3)22-13-14-42(8)28-11-9-23-24(40(28,6)15-16-41(22,42)7)10-12-29(39(23,4)5)55-38-36(51)34(49)32(47)27(54-38)19-52-37-35(50)33(48)31(46)26(18-43)53-37/h9,17,21-22,24-38,43-51H,10-16,18-19H2,1-8H3 |
| Smiles | CC(C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)C)C(C(C=C(C)C)O)O |
| 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:Source_db:fooddb_chem_all