(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
PubChem CID: 11968551
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| 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(CCC2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC32)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OCCCCCC6C)C))CCCC6CCCC6C)CCC5CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))CO)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC32)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H72O13 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC32)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRUYJWYBNXTLOE-FEBSBVFDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9523809523809524 |
| Logs | -4.178 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.641 |
| Synonyms | gypenoside lxxix |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 784.497 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 784.497 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 785.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.583055000000006 |
| Inchi | InChI=1S/C42H72O13/c1-22(2)9-8-15-41(7,55-37-35(51)33(49)31(47)26(20-44)53-37)24-12-16-39(5)23(24)10-11-28-40(39,6)17-13-27-38(3,4)29(14-18-42(27,28)21-45)54-36-34(50)32(48)30(46)25(19-43)52-36/h9,23-37,43-51H,8,10-21H2,1-7H3/t23?,24?,25-,26-,27?,28?,29?,30-,31-,32+,33+,34-,35-,36+,37+,39?,40?,41?,42?/m1/s1 |
| Smiles | CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C |
| Nring | 6.0 |
| 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 Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all