Panaxadiol
Basic information
- CAS
19666-76-3- Standard SMILES
CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1- InChIKey
PVLHOJXLNBFHDX-XHJPDDKBSA-N- Molecular formula
- C30H52O3
- Average molar mass
- 460.7 g/mol
- Monoisotopic mass
- 460.39164552
Overview
Panaxadiol is a triterpenoid saponin.
Names & identifiers
- Preferred name
- Panaxadiol
- IUPAC
- (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
- English name
- Panaxadiol
- Molecular formula
- C30H52O3
- Molecular weight
- 460.73
Names & synonyms
Panaxadiol19666-76-3F84BLM3L74DTXSID10941430(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-diolNSC-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-diolRefChem:169822panaxadiol, (3beta,12beta)-DTXCID301768559(3 beta,12 beta,20R)-20,25-epoxydammarane-3,12-diol20(R)-Panaxadiol
Show more names
PanaxadioPanaxaidolGinseng diolPanaxadiol(AS)Panaxadiol ,98%(20R)-PanaxadiolPanaxquinquefolium L.PANAXADIOL 98.0% BY HPLC
MFCD00210540(3S,5R,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-3,12-diol(3beta,12beta,20R)-20,25-Epoxydammarane-3,12-diolNSC 308879Panaxadiol (Standard)UNII-F84BLM3L74CHEMBL491655orb1222552
Properties
Computed structural properties
- XLogP
- 6.9
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 789
Experimental & physicochemical properties
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C30 isoprenoids (triterpenes) [PR0106]
Physicochemical properties
- Melting point
- 250 ℃ · 250℃
- Boiling point
- 531.3 · 531.3±45.0 °C(Predicted)
- Density
- 1.025 · 1.025±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Solid
- pka
- 14.82 · 14.82±0.70(Predicted)
- color
- White to Off-White
- InChIKey
- PVLHOJXLNBFHDX-VOXQHZRYNA-N
- SMILES
- [C@@]12(C)CC[C@@]3([H])C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@]1([H])[C@H](CC[C@@]21C)[C@@]1(C)CCCC(C)(C)O1 |&1:0,4,9,13,15,18,20,22,25,27,r|
- CAS DataBase Reference
- 19666 · 19666-76-3
- FDA UNII
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 29329990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Applications
UsesPanaxadiol is the purified sapogenin of ginseng saponins, which exhibits anti-tumor activity. Research has shown Panaxadiol exhibited enhancing activity towards human colorectal cancer cells.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Panaxadiol is a triterpenoid saponin.
Suppliers
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Related reactions
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Compound notes
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