Panaxatriol
PubChem CID: 73599
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Panaxatriol, 32791-84-7, UNII-9F5B25FDDG, 9F5B25FDDG, NSC 308880, NSC-308880, (3beta,6alpha,12beta,20R)-20,25-Epoxydammarane-3,6,12-triol, (3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol, Panaxtriol, (20R)-20,25-EPOXYDAMMARANE-3.BETA.,6.BETA.,12.BETA.-TRIOL, (3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-PENTAMETHYL-17-((2R)-2,6,6-TRIMETHYLOXAN-2-YL)-2,3,5,6,7,9,11,12,13,15,16,17-DODECAHYDRO-1H-CYCLOPENTA(A)PHENANTHRENE-3,6,12-TRIOL, Dammarane-3,6,12-triol, 20,25-epoxy-, (3ss,6ss,12ss,20R)-, Dammarane-3ss,6ss,12ss-triol, 20,25-epoxy-, (20R)- (8CI), Panaxatriol (7CI), (3ss,6ss,12ss,20R)-20,25-Epoxydammarane-3,6,12-triol, NSC 308880, MFCD00210541, SCHEMBL467026, CHEMBL3391893, DTXSID60954454, CHEBI:169087, BDBM604162, (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-((2R)-2,6,6-trimethyloxan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-3,6,12-triol, (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-Pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol, HY-N0597, s3847, US11660306, Example Panaxatriol, AKOS025311478, AC-8023, CCG-269510, CS-3847, FP09977, (3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyltetrahydropyran-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol, Q6635318, (20R)-20,25-EPOXYDAMMARANE-3BETA,6BETA,12BETA-TRIOL, (3 beta,6 alpha,12 beta,20R)-20,25-epoxydammarane-3,6,12-triol, Dammarane-3,6,12-triol, 20,25-epoxy-, (3.beta.,6.beta.,12.beta.,20R)- |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C30H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFJUYMMIBFBOJY-UXZRXANASA-N |
| Fcsp3 | 1.0 |
| Logs | -4.748 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.629 |
| Compound Name | Panaxatriol |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.220000400000003 |
| Inchi | InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1 |
| Smiles | C[C@@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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