Pristimerol

Details

• Internal ID: df5d064c-3852-4c86-b104-00ca6ba6693f
• Taxonomy: Benzenoids > Phenanthrenes and derivatives
• IUPAC Name: methyl (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate
• SMILES (Canonical): CC1=C2CC=C3C(C2=CC(=C1O)O)(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)OC)C)C)C)C
• SMILES (Isomeric): CC1=C2CC=C3[C@](C2=CC(=C1O)O)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)OC)C)C)C)C
• InChI: InChI=1S/C30H42O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h9,16,23,31-32H,8,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1
• InChI Key: GAPWCQHXCIXKLV-WXPPGMDDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂O₄
• Molecular Weight: 466.70 g/mol
• Exact Mass: 466.30830982 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 7.70

Synonyms

• CHEMBL56163
• SCHEMBL12998329
• CHEBI:165224
• (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid methyl ester
• methyl (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.12%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.51%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.04%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.56%	92.94%
CHEMBL233	P35372	Mu opioid receptor	89.37%	97.93%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	88.71%	95.52%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.37%	95.56%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	88.12%	91.79%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.54%	91.07%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.70%	93.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.95%	94.00%
CHEMBL4208	P20618	Proteasome component C5	84.52%	90.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.08%	91.49%
CHEMBL2535	P11166	Glucose transporter	83.72%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	82.91%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.62%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.27%	91.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.81%	99.23%
CHEMBL5905	Q04828	Aldo-keto reductase family 1 member C1	80.51%	91.79%
CHEMBL2581	P07339	Cathepsin D	80.46%	98.95%

Plants that contains it

• Kokoona zeylanica

Cross-Links

• PubChem: 24861846
• LOTUS: LTS0037650
• wikiData: Q105005562