3-Methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol

Details

• Internal ID: 5dd47475-349e-4b2a-aaa4-841588e23646
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
• SMILES (Canonical): CC1(CCCC2(C1CCC3=CC(=C(C=C32)OC)O)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CCC3=CC(=C(C=C32)OC)O)C)C
• InChI: InChI=1S/C18H26O2/c1-17(2)8-5-9-18(3)13-11-15(20-4)14(19)10-12(13)6-7-16(17)18/h10-11,16,19H,5-9H2,1-4H3
• InChI Key: JKEYRNQYYKBYBG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₂
• Molecular Weight: 274.40 g/mol
• Exact Mass: 274.193280068 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 5.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.20%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	97.16%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.65%	96.09%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	94.26%	91.79%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.93%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.41%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.38%	95.56%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.33%	91.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.03%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	86.52%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.33%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.32%	100.00%
CHEMBL233	P35372	Mu opioid receptor	84.93%	97.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.62%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.83%	97.09%
CHEMBL2535	P11166	Glucose transporter	83.51%	98.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.93%	82.69%
CHEMBL3438	Q05513	Protein kinase C zeta	80.94%	88.48%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.42%	89.62%

Plants that contains it

• Taiwania cryptomerioides

Cross-Links

• PubChem: 14037694
• LOTUS: LTS0207728
• wikiData: Q105130175