Betulafolienetriol
PubChem CID: 3800204
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| Compound Synonyms | Protopanaxadiol, Betulafolienetriol, protopanaxdiol, Folienetriol, Betulafolientriol, 6892-79-1, 20(R)Protopanaxdiol, 17-(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, 3-Epibetulafolientriol, 7755-01-3, MFCD12032048, SCHEMBL22853926, CHEBI:169414, BCP12849, GAA89279, SY224487, 20-Epiprotopanaxadiol, (20S)-Protopanaxadiol, (3alpha,12beta)-Dammar-24-ene-3,12,20-triol, 1-(2-HYDROXY-6-METHYLHEPT-5-EN-2-YL)-3A,3B,6,6,9A-PENTAMETHYL-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-7,11-DIOL |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Description | Glycoside from Panax ginseng (ginseng). Panaxoside F is found in tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-(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 |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 7.2 |
| Is Pains | False |
| Molecular Formula | C30H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYXFVCFISTUSOO-UHFFFAOYSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 4.0 |
| Synonyms | Panaxoside F, Panaxoside E, Panaxoside D, 3-Epibetulafolientriol, Betulafolienetriol, Betulafolientriol, Betulafolientriol, 3-epimer, Dammar-24-ene-3,12,20-triol, (3alpha,12beta)-, (3alpha,12beta)-Dammar-24-ene-3,12,20-triol, Protopanaxadiol |
| Compound Name | Betulafolienetriol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.392 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 |
| Smiles | CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all