[(1R,3R,4S,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,23S,25R)-3,10,11-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate

Details

• Internal ID: 3c9018b9-9d97-4a51-b399-34be842e3637
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1R,3R,4S,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,23S,25R)-3,10,11-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate
• SMILES (Canonical): CC1CCCCCCCC23OC4C5C6C(O6)(C(C7(C(C1C(C7OC(=O)C8=CC=CC=C8)C)C5(O2)CC(C4(O3)C(=C)C)O)O)O)CO
• SMILES (Isomeric): C[C@@H]1CCCCCCC[C@]23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=CC=C8)C)[C@@]5(O2)C[C@H]([C@@]4(O3)C(=C)C)O)O)O)CO
• InChI: InChI=1S/C36H48O10/c1-19(2)36-23(38)17-32-25-28-33(18-37,43-28)31(40)35(41)26(32)24(21(4)27(35)42-30(39)22-14-10-8-11-15-22)20(3)13-9-6-5-7-12-16-34(45-32,46-36)44-29(25)36/h8,10-11,14-15,20-21,23-29,31,37-38,40-41H,1,5-7,9,12-13,16-18H2,2-4H3/t20-,21+,23-,24+,25+,26+,27+,28+,29-,31-,32-,33+,34+,35-,36+/m1/s1
• InChI Key: IYWZOYLNAGNLSX-OHKIPZLBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₈O₁₀
• Molecular Weight: 640.80 g/mol
• Exact Mass: 640.32474772 g/mol
• Topological Polar Surface Area (TPSA): 147.00 Ų
• XlogP: 4.70

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
CHEMBL2581	P07339	Cathepsin D	97.28%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.12%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.14%	96.61%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	91.97%	93.04%
CHEMBL4040	P28482	MAP kinase ERK2	91.96%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.83%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.75%	91.11%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	91.71%	94.08%
CHEMBL221	P23219	Cyclooxygenase-1	90.90%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.08%	95.56%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.61%	83.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.56%	94.62%
CHEMBL5028	O14672	ADAM10	86.64%	97.50%
CHEMBL2535	P11166	Glucose transporter	85.58%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.55%	97.09%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	85.38%	89.44%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.78%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.37%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.17%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.06%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.93%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.38%	93.56%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.12%	90.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.62%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.19%	99.23%

Plants that contains it

• Pimelea linifolia

Cross-Links

• PubChem: 162943831
• LOTUS: LTS0065934
• wikiData: Q105123029