(2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]butane-1,4-diol

Details

• Internal ID: 04da5a9c-e18a-4e4c-a584-8620ae9ea25c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: (2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]butane-1,4-diol
• InChI: InChI=1S/C20H36O2/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17(14-22)10-13-21/h6,16-18,21-22H,5,7-14H2,1-4H3/t16-,17+,18+,19+,20+/m1/s1
• InChI Key: IFRHJXBCGOZJFV-DEPCRRQNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₆O₂
• Molecular Weight: 308.50 g/mol
• Exact Mass: 308.271530387 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.90

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	97.17%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.14%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.05%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.41%	91.11%
CHEMBL4072	P07858	Cathepsin B	86.15%	93.67%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.55%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.82%	86.00%
CHEMBL2581	P07339	Cathepsin D	82.55%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	81.09%	97.79%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.71%	89.62%
CHEMBL4040	P28482	MAP kinase ERK2	80.06%	83.82%

Plants that contains it

• Symphyopappus reticulatus

Cross-Links

• PubChem: 162924789
• LOTUS: LTS0133185
• wikiData: Q105112334