Momordicoside F1
PubChem CID: 44445566
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | momordicoside F1, 81348-81-4, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(E,2R)-6-methoxy-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-methoxy-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, CHEMBL255024, HY-N8288, AKOS040760565, FS-7653, DA-55610, CS-0142714 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 4.0 |
| 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/COC))C)C)))))C))))))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(OC2CCC3C4(CCC5C6CCCC6CCC53CO4)C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;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-methoxy-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 |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H60O8 |
| Scaffold Graph Node Bond Level | C1=CC23CC(OC4CCCCO4)CCC2C2(CCC4CCCC4C12)CO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MQGABSJZVJOSCX-IYZDVQGMSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8918918918918919 |
| Logs | -5.031 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.365 |
| Synonyms | corresponding 3-o-β-d-glucopyranoside (momordicoside f1), momordicoside f1 |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C, CC=CC, CO, COC, CO[C@@H](C)OC |
| Compound Name | Momordicoside F1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.429 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.429 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 632.9 |
| 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 |
| Esol | -6.4677498000000035 |
| Inchi | InChI=1S/C37H60O8/c1-22(10-9-15-32(2,3)42-8)23-13-16-35(7)25-14-17-37-26(36(25,21-43-37)19-18-34(23,35)6)11-12-27(33(37,4)5)45-31-30(41)29(40)28(39)24(20-38)44-31/h9,14-15,17,22-31,38-41H,10-13,16,18-21H2,1-8H3/b15-9+/t22-,23-,24-,25+,26+,27+,28-,29+,30-,31+,34-,35+,36+,37-/m1/s1 |
| Smiles | C[C@H](C/C=C/C(C)(C)OC)[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 |
| Nring | 6.0 |
| 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:Source_db:cmaup_ingredients;npass_chem_all