(1,4a-Dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanol

Details

• Internal ID: 4f334c86-414e-4010-8367-d3fd695a9369
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanol
• SMILES (Canonical): CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)CO)C
• SMILES (Isomeric): CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)CO)C
• InChI: InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3
• InChI Key: WSKGRAGZAQRSED-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O
• Molecular Weight: 286.50 g/mol
• Exact Mass: 286.229665576 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 5.70

Synonyms

• (1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanol
• Abieta-8,11,13-trien-18-ol #
• SCHEMBL4549111
• WSKGRAGZAQRSED-UHFFFAOYSA-N
• 1-Phenanthrenemethanol, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1.alpha.,4a.beta.,10a.alpha.)]-
• AKOS032948768
• FT-0665586
• A813997
• (7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanol;Pyrazinecarbonitrile

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL5575	Q15046	Lysyl-tRNA synthetase	46.4 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.94%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.95%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.81%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	95.47%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.17%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.19%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.00%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.69%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.85%	97.09%
CHEMBL4208	P20618	Proteasome component C5	84.36%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.98%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.94%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.12%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.74%	90.71%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.38%	90.24%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.80%	97.50%

Plants that contains it

• Abies firma
• Cedrus atlantica
• Hyptis suaveolens
• Juniperus brevifolia
• Juniperus chinensis
• Juniperus sabina
• Larix decidua
• Larix kaempferi
• Nepeta teydea
• Picea abies
• Pinus densiflora
• Pinus yunnanensis
• Pseudotsuga sinensis var. sinensis
• Salvia pomifera

Cross-Links

• PubChem: 107171
• LOTUS: LTS0177371
• wikiData: Q105311915