(2R,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol

Details

• Internal ID: 3b6e655f-c3ae-4952-a685-304b633703bc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (2R,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
• SMILES (Canonical): CC1=CCC2C(C(CCC2(C1CCC(C)CCO)C)O)(C)C
• SMILES (Isomeric): CC1=CC[C@@H]2[C@@]([C@H]1CC[C@H](C)CCO)(CC[C@H](C2(C)C)O)C
• InChI: InChI=1S/C20H36O2/c1-14(11-13-21)6-8-16-15(2)7-9-17-19(3,4)18(22)10-12-20(16,17)5/h7,14,16-18,21-22H,6,8-13H2,1-5H3/t14-,16-,17-,18+,20+/m0/s1
• InChI Key: HCTOMUIBAFXFSO-AACLIANESA-N
• Popularity: 0 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: 4.60

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
CHEMBL221	P23219	Cyclooxygenase-1	93.54%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.00%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.39%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.44%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.08%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.96%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.91%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.51%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	85.64%	95.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.80%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	82.94%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.12%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.03%	95.56%

Plants that contains it

• Brickellia vernicosa

Cross-Links

• PubChem: 162859916
• LOTUS: LTS0147336
• wikiData: Q105025981