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

Details

• Internal ID: 5f6805c3-285a-4e9b-b2ce-a0045803695a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: 2-[2-[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
• SMILES (Canonical): CC1CCC2(C(C1(C)CCC(=CCO)CO)CCC=C2C)C
• SMILES (Isomeric): C[C@H]1CC[C@]2([C@H]([C@]1(C)CCC(=CCO)CO)CCC=C2C)C
• InChI: InChI=1S/C20H34O2/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17(14-22)10-13-21/h6,10,16,18,21-22H,5,7-9,11-14H2,1-4H3/t16-,18+,19+,20+/m0/s1
• InChI Key: MLAUJHUBSWZGEO-MTFMMBMASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.62%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.17%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.63%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.24%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.69%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.57%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	82.05%	94.75%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.59%	86.00%

Plants that contains it

• Chrozophora oblongifolia

Cross-Links

• PubChem: 162850585
• LOTUS: LTS0129943
• wikiData: Q105166384