Panaxadiol
PubChem CID: 73498
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| Compound Synonyms | Panaxadiol, 19666-76-3, 20(R)-Panaxadiol, (3S,5R,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-3,12-diol, NSC 308879, F84BLM3L74, (3beta,12beta,20R)-20,25-Epoxydammarane-3,12-diol, Panaxol, Ginsengenin II, NSC-308879, (3S,5R,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-3,12-diol, panaxadiol, (3beta,12beta)-isomer, MFCD00210540, Panaxadiol (Standard), UNII-F84BLM3L74, CHEMBL491655, SCHEMBL4401646, HY-N0596R, DTXSID10941430, CHEBI:192043, HY-N0596, BDBM50479948, s3845, AKOS025402314, AC-8022, CS-3846, FP09976, MS-28462, P2811, (3 beta,12 beta,20R)-20,25-epoxydammarane-3,12-diol, Dammarane-3,12-diol, 20,25-epoxy-, (3beta,12beta,20R)-, (1S,3AR,3BR,5AR,7S,9AR,9BR,11R,11AR)-3A,3B,6,6,9A-PENTAMETHYL-1-[(2R)-2,6,6-TRIMETHYLOXAN-2-YL]-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-7,11-DIOL, 88K |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | O[C@@H]C[C@@H][C@@]C)CC[C@@H]C[C@@H]6CC[C@]%10[C@][C@H]%14[C@H]CC5))[C@@]C)CCCCO6)C)C))))))))C))C)))))C)C))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 789.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | Q9YQ12, n.a., O42275, P81908, P06732, Q16665 |
| Iupac Name | (3S,5R,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-3,12-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT211 |
| Xlogp | 6.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H52O3 |
| Scaffold Graph Node Bond Level | C1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PVLHOJXLNBFHDX-XHJPDDKBSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 1.0 |
| Logs | -5.32 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.129 |
| Synonyms | panaxadiol |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC |
| Compound Name | Panaxadiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 460.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.9650066000000015 |
| Inchi | InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,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(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)C |
| Nring | 5.0 |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Panax Pseudoginseng (Plant) Rel Props:Reference:ISBN:9788185042138 - 4. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Reference:ISBN:9788172362461