(1R,2R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-4b,7,10a-trimethylspiro[2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-1,2'-oxirane]-2-ol

Details

• Internal ID: 6079a354-bd2d-4c91-a38b-e8456f4793cc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,2R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-4b,7,10a-trimethylspiro[2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-1,2'-oxirane]-2-ol
• SMILES (Canonical): CC1(CCC2(C(C1)CCC3(C2CCC(C34CO4)O)C)C)C=C
• SMILES (Isomeric): C[C@]1(CC[C@@]2([C@@H](C1)CC[C@@]3([C@H]2CC[C@H]([C@]34CO4)O)C)C)C=C
• InChI: InChI=1S/C20H32O2/c1-5-17(2)10-11-18(3)14(12-17)8-9-19(4)15(18)6-7-16(21)20(19)13-22-20/h5,14-16,21H,1,6-13H2,2-4H3/t14-,15+,16-,17-,18-,19-,20-/m1/s1
• InChI Key: DNWOEBSKFPAKBW-UVIHBWEYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 4.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.13%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.59%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.88%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.28%	92.94%
CHEMBL4588	P22894	Matrix metalloproteinase 8	87.24%	94.66%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.85%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.38%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.37%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.16%	91.03%
CHEMBL259	P32245	Melanocortin receptor 4	83.98%	95.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.41%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	82.45%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.29%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	82.24%	91.49%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.81%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.94%	93.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.44%	100.00%

Plants that contains it

• Ceriops tagal

Cross-Links

• PubChem: 163018726
• LOTUS: LTS0130820
• wikiData: Q104985795