Erythroxytriol P

Details

• Internal ID: 99054abf-e600-4e51-ae0c-c8552c89fadd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 1-(8a-hydroxy-2,4a,8,8-tetramethyl-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl)ethane-1,2-diol
• SMILES (Canonical): CC1(CCCC2C1(CCC3C2(CCC(C3)(C)C(CO)O)C)O)C
• SMILES (Isomeric): CC1(CCCC2C1(CCC3C2(CCC(C3)(C)C(CO)O)C)O)C
• InChI: InChI=1S/C20H36O3/c1-17(2)8-5-6-15-19(4)11-10-18(3,16(22)13-21)12-14(19)7-9-20(15,17)23/h14-16,21-23H,5-13H2,1-4H3
• InChI Key: OBDGLMHTEAXTDJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₆O₃
• Molecular Weight: 324.50 g/mol
• Exact Mass: 324.26644501 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.70

Synonyms

• 7121-99-5
• (13S)-10-Demethyl-9alpha-methylpimarane-5alpha,15,16-triol
• MEGxp0_001713
• ACon1_002272
• HY-N3865
• AKOS040761707
• NCGC00170000-01
• CS-0024359

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.18%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.67%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.91%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.62%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.49%	97.09%
CHEMBL206	P03372	Estrogen receptor alpha	88.47%	97.64%
CHEMBL2094135	Q96BI3	Gamma-secretase	87.71%	98.05%
CHEMBL259	P32245	Melanocortin receptor 4	87.06%	95.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.89%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.95%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.96%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.48%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.35%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.75%	94.75%
CHEMBL5646	Q6L5J4	FML2_HUMAN	80.28%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.05%	96.21%

Plants that contains it

• Erythroxylum cuneatum

Cross-Links

• PubChem: 15559165
• LOTUS: LTS0070905
• wikiData: Q105188949