(1R,3R,4Z,6E,10E,13E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-4,6,10,13-tetraene-1,3-diol

Details

• Internal ID: 195c4f26-47b6-4c51-ae3b-85f6ef7839b1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids
• IUPAC Name: (1R,3R,4Z,6E,10E,13E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-4,6,10,13-tetraene-1,3-diol
• SMILES (Canonical): CC1=CC=C(C(CC(C=CCC(=CCC1)C)(C)O)O)C(C)C
• SMILES (Isomeric): C/C/1=C\C=C(/[C@@H](C[C@@](/C=C/C/C(=C/CC1)/C)(C)O)O)\C(C)C
• InChI: InChI=1S/C20H32O2/c1-15(2)18-12-11-17(4)9-6-8-16(3)10-7-13-20(5,22)14-19(18)21/h7-8,11-13,15,19,21-22H,6,9-10,14H2,1-5H3/b13-7+,16-8+,17-11+,18-12-/t19-,20+/m1/s1
• InChI Key: CARDWPJQSUSFMN-JDXWEFSMSA-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): 40.50 Ų
• XlogP: 3.50

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	95.13%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.61%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.49%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.71%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.38%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.09%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.65%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.61%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.29%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.29%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162940680
• LOTUS: LTS0092890
• wikiData: Q104951804