[(2R,13S,15S,19R,23S)-11-hydroxy-4,8,8,13,16,22-hexamethyl-3,20-dioxo-19-propan-2-yl-9,10-dioxahexacyclo[13.7.1.01,17.02,14.05,14.07,11]tricosa-4,6,16-trien-23-yl] acetate

Details

• Internal ID: 981d10f5-b8ab-404f-8b6b-85c4e101d76a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: [(2R,13S,15S,19R,23S)-11-hydroxy-4,8,8,13,16,22-hexamethyl-3,20-dioxo-19-propan-2-yl-9,10-dioxahexacyclo[13.7.1.01,17.02,14.05,14.07,11]tricosa-4,6,16-trien-23-yl] acetate
• SMILES (Canonical): CC1CC(=O)C(CC2=C(C3C(C12C4C35C(CC6(C(=CC5=C(C4=O)C)C(OO6)(C)C)O)C)OC(=O)C)C)C(C)C
• SMILES (Isomeric): C[C@H]1CC2(C(=CC3=C(C(=O)[C@@H]4C13[C@H]5[C@@H](C46C(CC(=O)[C@H](CC6=C5C)C(C)C)C)OC(=O)C)C)C(OO2)(C)C)O
• InChI: InChI=1S/C32H42O7/c1-14(2)20-11-21-17(5)25-28(37-19(7)33)32(21,15(3)10-23(20)34)27-26(35)18(6)22-12-24-29(8,9)38-39-30(24,36)13-16(4)31(22,25)27/h12,14-16,20,25,27-28,36H,10-11,13H2,1-9H3/t15?,16-,20+,25+,27+,28-,30?,31?,32?/m0/s1
• InChI Key: NNUJSUWFBJCDRH-QPKRWUCKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₂O₇
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.29305367 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 2.50

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
CHEMBL2581	P07339	Cathepsin D	98.35%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.31%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.87%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.61%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.06%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.99%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.25%	95.56%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	89.22%	97.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.89%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.77%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.89%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.70%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.45%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	86.36%	91.19%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.23%	95.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.80%	85.14%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.18%	86.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.55%	91.49%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.48%	94.78%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.24%	95.50%
CHEMBL2535	P11166	Glucose transporter	82.08%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.62%	97.14%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.77%	98.75%

Plants that contains it

• Xylopia vielana

Cross-Links

• PubChem: 101762391
• LOTUS: LTS0075270
• wikiData: Q105182320