[(1R,2R,10R,11S,12R,16R,19S,20R)-4,10,13,19-tetramethyl-3,7,17-trioxo-16-propan-2-yl-6-propan-2-ylidene-20-pentacyclo[10.7.1.01,14.02,11.05,11]icosa-4,13-dienyl] acetate

Details

• Internal ID: 579cf67a-9266-47bc-b7c0-74fec3bc899e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: [(1R,2R,10R,11S,12R,16R,19S,20R)-4,10,13,19-tetramethyl-3,7,17-trioxo-16-propan-2-yl-6-propan-2-ylidene-20-pentacyclo[10.7.1.01,14.02,11.05,11]icosa-4,13-dienyl] acetate
• SMILES (Canonical): CC1CCC(=O)C(=C(C)C)C2=C(C(=O)C3C12C4C(C35C(CC(=O)C(CC5=C4C)C(C)C)C)OC(=O)C)C
• SMILES (Isomeric): C[C@@H]1CCC(=O)C(=C(C)C)C2=C(C(=O)[C@@H]3[C@@]12[C@@H]4[C@H]([C@]35[C@H](CC(=O)[C@H](CC5=C4C)C(C)C)C)OC(=O)C)C
• InChI: InChI=1S/C32H42O5/c1-14(2)21-13-22-18(7)27-30(37-20(9)33)31(22,17(6)12-24(21)35)29-28(36)19(8)26-25(15(3)4)23(34)11-10-16(5)32(26,27)29/h14,16-17,21,27,29-30H,10-13H2,1-9H3/t16-,17+,21-,27+,29+,30-,31+,32+/m1/s1
• InChI Key: ICOGAJPSDXHOSV-VZDDBMCJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₂O₅
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.30322444 g/mol
• Topological Polar Surface Area (TPSA): 77.50 Ų
• XlogP: 4.20

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	99.04%	98.95%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	97.40%	97.47%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.32%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.95%	96.38%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	95.22%	95.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.04%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.82%	93.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	92.15%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.13%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.86%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	89.13%	91.19%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	87.53%	92.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.03%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.20%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.82%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.25%	93.03%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.68%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.04%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.66%	89.00%
CHEMBL5028	O14672	ADAM10	82.03%	97.50%
CHEMBL2535	P11166	Glucose transporter	81.90%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.56%	85.14%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.51%	91.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.03%	93.56%

Plants that contains it

• Xylopia vielana

Cross-Links

• PubChem: 163104384
• LOTUS: LTS0156292
• wikiData: Q105111097