Protopanaxatriol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	4d8a5c5b-d4c0-48ab-9106-3ef491ea118f
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(3S,5R,6S,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-3,6,12-triol
SMILES (Canonical)	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)C
SMILES (Isomeric)	CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C
InChI	InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30+/m0/s1
InChI Key	SHCBCKBYTHZQGZ-DLHMIPLTSA-N
Popularity	622 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₅₂O₄
Molecular Weight	476.70 g/mol
Exact Mass	476.38656014 g/mol
Topological Polar Surface Area (TPSA)	80.90 Å²
XlogP	5.90

Synonyms

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1453-93-6

20(R)-Protopanaxatriol

(20r)-protopanaxatriol

20(R)-APPT

(3S,5R,6S,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-3,6,12-triol

MFCD01861517

SCHEMBL457911

CHEMBL3634637

HY-N0798

Protopanaxatriol, analytical standard

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.67%	97.25%
CHEMBL1914	P06276	Butyrylcholinesterase	97.26%	95.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.54%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.44%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.89%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	92.80%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	89.15%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.66%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.21%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.92%	95.58%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.59%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	85.29%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.04%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.97%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.08%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.30%	95.50%
CHEMBL2581	P07339	Cathepsin D	81.51%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.20%	100.00%
CHEMBL1871	P10275	Androgen Receptor	80.10%	96.43%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Alstonia muelleriana

Coreopsis nodosa

Dacrydium cupressinum

Trigonella grandiflora