(1S,4S,4aS,6S,8aS)-6-(3-hydroxyprop-1-en-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4-diol

Details

• Internal ID: 5568b71a-2672-4a0a-aafb-fd3878cadd99
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: (1S,4S,4aS,6S,8aS)-6-(3-hydroxyprop-1-en-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4-diol
• SMILES (Canonical): CC12CCC(CC1C(CCC2O)(C)O)C(=C)CO
• SMILES (Isomeric): C[C@]12CC[C@@H](C[C@@H]1[C@@](CC[C@@H]2O)(C)O)C(=C)CO
• InChI: InChI=1S/C15H26O3/c1-10(9-16)11-4-6-14(2)12(8-11)15(3,18)7-5-13(14)17/h11-13,16-18H,1,4-9H2,2-3H3/t11-,12-,13-,14-,15-/m0/s1
• InChI Key: ZRMNMPPGQVXDTN-YTFOTSKYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.90

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	96.51%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	95.34%	95.93%
CHEMBL4040	P28482	MAP kinase ERK2	94.01%	83.82%
CHEMBL206	P03372	Estrogen receptor alpha	93.63%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.70%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.71%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.54%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.17%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	89.05%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.00%	91.11%
CHEMBL204	P00734	Thrombin	88.26%	96.01%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.83%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.89%	95.50%
CHEMBL242	Q92731	Estrogen receptor beta	83.48%	98.35%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.98%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	81.96%	98.10%
CHEMBL2996	Q05655	Protein kinase C delta	81.88%	97.79%
CHEMBL1871	P10275	Androgen Receptor	81.22%	96.43%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	81.07%	95.42%
CHEMBL238	Q01959	Dopamine transporter	80.37%	95.88%

Plants that contains it

• Sambucus williamsii

Cross-Links

• PubChem: 162904722
• LOTUS: LTS0105158
• wikiData: Q105382087