Ginsenoside La
PubChem CID: 130009
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| Compound Synonyms | Ginsenoside La, Ginsenoside-La, 123617-34-5, beta-D-Glucopyranoside, (3beta,12beta,23R)-12,23-epoxydammar-24-ene-3,20-diyl bis-, (2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-[[(1R,2R,7S,10R,11S,13R,15R,17S,18S)-1,6,6,10,17-pentamethyl-15-(2-methylprop-1-enyl)-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicosan-7-yl]oxy]oxane-3,4,5-triol, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(((1R,2R,7S,10R,11S,13R,15R,17S,18S)-1,6,6,10,17-pentamethyl-15-(2-methylprop-1-enyl)-17-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-14-oxapentacyclo(11.7.1.02,11.05,10.018,21)henicosan-7-yl)oxy)oxane-3,4,5-triol, DTXSID00924555, CHEBI:185579, 3-(Hexopyranosyloxy)-4,4,14-trimethyl-12,23-epoxy-18-norcholest-24-en-20-yl hexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 208.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC3C(CCC4C3CC3CCCC(CC5CCCCC5)C5CCC4C35)C2)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@]CC6C)C))CC[C@@H][C@@H]6C[C@H]O[C@@H]C=CC)C)))C[C@][C@@H]C7[C@]%11C)CC5)))))C)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))C))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(CCC4C3CC3OCCC(OC5CCCCO5)C5CCC4C35)C2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,2R,7S,10R,11S,13R,15R,17S,18S)-1,6,6,10,17-pentamethyl-15-(2-methylprop-1-enyl)-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicosan-7-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H68O13 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC3C(CCC4C3CC3OCCC(OC5CCCCO5)C5CCC4C35)C2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOUCMBDNXOKLCQ-YATHHJDDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.951219512195122 |
| Logs | -3.997 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.886 |
| Synonyms | ginsenoside la, ginsenoside-la |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC, CO, COC, CO[C@@H](C)OC |
| Compound Name | Ginsenoside La |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 768.466 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 768.466 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 769.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.350688400000004 |
| Inchi | InChI=1S/C41H68O13/c1-19(2)14-20-16-41(7,54-37-35(49)33(47)31(45)26(18-43)52-37)22-10-12-40(6)21-8-9-27-38(3,4)28(53-36-34(48)32(46)30(44)25(17-42)51-36)11-13-39(27,5)23(21)15-24(50-20)29(22)40/h14,20-37,42-49H,8-13,15-18H2,1-7H3/t20-,21+,22-,23-,24+,25+,26+,27?,28-,29?,30+,31+,32-,33-,34+,35+,36-,37-,39+,40+,41-/m0/s1 |
| Smiles | CC(=C[C@H]1C[C@]([C@H]2CC[C@]3(C2[C@H](O1)C[C@H]4[C@H]3CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C |
| Nring | 7.0 |
| 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 Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all