Protopanaxadiol
PubChem CID: 9920281
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Protopanaxadiol, 7755-01-3, (20R)-Protopanaxdiol, (20R)-Protopanaxadiol, 20(R)-Protopanaxadiol, 20(R)Protopanaxdiol, P6717R7BP8, 24-Dammarene-3beta,12beta-20S-triol, CHEMBL1669123, CHEBI:76237, DTXSID301028626, (3S,5R,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-3,12-diol, Dammar-24-ene-3,12,20-triol, (3beta,12beta,20R)-, DAMMAR-24-ENE-3,12,20-TRIOL, (3.BETA.,12.BETA.,20R)-, DAMMAR-24-ENE-3,12,20-TRIOL, (3.BETA.,12.BETA.,2R)-, CHEBI:76238, MFCD01861516, (3beta,12beta,20xi)-dammar-24-ene-3,12,20-triol, CHEMBL28960, SCHEMBL108214, UNII-P6717R7BP8, DTXCID101514215, HY-N2040, BDBM50077657, s9402, AKOS037514529, CCG-269341, FP73806, LMPR0106080003, 24-dammarene-3beta,12beta,20R-triol, dammar-24-ene-3beta,12beta,20R-triol, AC-33939, DA-48632, CS-0018530, (3beta,12beta,20R)-dammar-24-ene-3,12,20-triol, DAMMAR-24-ENE-3,12,20-TRIOL, (3BETA,12BETA,2R)-, (3S,8R,10R,12R,14R)-17-((R)-1-Hydroxy-1,5-dimethyl-hex-4-enyl)-4,4,8,10,14-pentamethyl-hexadecahydro-cyclopenta[a]phenanthrene-3,12-diol |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | O70536, P06732 |
| Iupac Name | (3S,5R,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-3,12-diol |
| Prediction Hob | 1.0 |
| Xlogp | 7.2 |
| Molecular Formula | C30H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYXFVCFISTUSOO-VUFVRDRTSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -5.288 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.168 |
| Compound Name | Protopanaxadiol |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.968606600000002 |
| Inchi | InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,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(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O)C |
| Nring | 4.0 |
| 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