(2R,3R)-5-[(1R,3R,4aR,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentane-1,2,3-triol

Details

• Internal ID: fd3d545a-689e-4d35-951b-2b389e04e6df
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (2R,3R)-5-[(1R,3R,4aR,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentane-1,2,3-triol
• SMILES (Canonical): CC1(CCCC2(C1CC(C(=C)C2CCC(C)(C(CO)O)O)O)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@H]1C[C@H](C(=C)[C@@H]2CC[C@](C)([C@@H](CO)O)O)O)(C)C
• InChI: InChI=1S/C20H36O4/c1-13-14(7-10-20(5,24)17(23)12-21)19(4)9-6-8-18(2,3)16(19)11-15(13)22/h14-17,21-24H,1,6-12H2,2-5H3/t14-,15+,16+,17+,19+,20+/m0/s1
• InChI Key: RINAQRNARSMPFF-CETRPMQOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₆O₄
• Molecular Weight: 340.50 g/mol
• Exact Mass: 340.26135963 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 2.50

Synonyms

There are no found synonyms.

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	99.28%	97.25%
CHEMBL1977	P11473	Vitamin D receptor	95.48%	99.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.72%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.95%	97.09%
CHEMBL2581	P07339	Cathepsin D	93.46%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.56%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.34%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	91.10%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.81%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.25%	97.29%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.14%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	81.35%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.57%	95.89%
CHEMBL233	P35372	Mu opioid receptor	80.01%	97.93%

Plants that contains it

• Blepharizonia plumosa

Cross-Links

• PubChem: 162943880
• LOTUS: LTS0027476
• wikiData: Q105236989