Protopanaxatriol
PubChem CID: 11468733
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| Compound Synonyms | (20S)-Protopanaxatriol, 34080-08-5, Protopanaxatriol, Protopanaxtriol, 20(S)-protopanaxatriol, 20S-Protopanaxatriol, ZMK19P3WMP, CHEBI:75951, (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol, dammar-24-ene-3beta,6alpha,12beta,20-tetrol, MFCD11041271, g-PPT, (20S)-Protopanaxatriol (~91% HPLC), 20(S)-APPT, g-PPT, (3ss,6a,12ss)-Dammar-24-ene-3,6,12,20-tetraol, hemomex-s, UNII-ZMK19P3WMP, g-PPT, 20(S)-APPT, CHEMBL255683, 3-Deoxy-3-oxo-20(S)-protopanaxatriol, 3-Keto-20(S)-protopanaxatriol, SCHEMBL12935862, DTXSID30955635, 179799-20-3, HY-N0835, PANAXOSIDE A AGLYCONE A.PHI., AKOS030526137, FP09281, protopanaxatriol-type ginsenoside aglycone, AC-33941, AS-56622, DA-69027, C20716, BRD-K15231341-001-01-5, Q27896342, (3beta,6alpha,12beta)-dammar-24-ene-3,6,12,20-tetrol, Dammar-24-ene-3,6,12,20-tetrol, (3beta,6alpha,12beta)-, (3.BETA.,6.ALPHA.,12.BETA.)-DAMMAR-24-ENE-3,6,12,20-TETROL, DAMMAR-24-ENE-3,6,12,20-TETROL, (3.BETA.,6.ALPHA.,12.BETA.)-, DAMMAR-24-ENE-3.BETA.,6.ALPHA.,12.BETA.,20-TETROL, (20S)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | CC=CCC[C@@][C@H]CC[C@@][C@@H]5[C@H]O)C[C@H][C@@]6C)C[C@@H][C@@H][C@]6C)CC[C@@H]C6C)C))O))))))O))))))))C)))))O)C)))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 817.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a., P0DTD1, P06732, P00563 |
| Iupac Name | (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H52O4 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SHCBCKBYTHZQGZ-CJPZEJHVSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.502 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.867 |
| Synonyms | 20(s)protopanaxatriol, 20s-protopanaxatriol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Protopanaxatriol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 476.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.217300400000002 |
| Inchi | InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m0/s1 |
| Smiles | CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all