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20(R)-Protopanaxatriol

PubChem CID: 9847853

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Compound Synonyms Protopanaxatriol, 1453-93-6, 20(R)-Protopanaxatriol, MFCD01861517, (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-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, CHEMBL3634637, Dammar-24-ene-3,6,12,20-tetrol, (3beta,6alpha,12beta,20R)-, (20r)-protopanaxatriol, 20(R)-APPT, (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-((2R)-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, SCHEMBL457911, HY-N0798, Protopanaxatriol, analytical standard, BDBM50610574, AKOS040756997, CS-3845, FP65637, DA-57165, PD052556, Q7252078, (3beta,6alpha,12beta,20R)-Dammar-24-ene-3,6,12,20-tetrol
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
Iupac Name (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-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-DLHMIPLTSA-N
Silicos It Class Moderately soluble
Fcsp3 0.9333333333333332
Logs -4.717
Rotatable Bond Count 4.0
Logd 4.807
Synonyms 20( r )-protopanaxatriol, 20(r)protopanaxatriol, protopanaxatriol, 20(r)-, protopanaxatriol,20(r)
Esol Class Poorly soluble
Functional Groups CC=C(C)C, CO
Compound Name 20(R)-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