[(2R,4R,5S,5aR,6R,8R,9aR,10aS)-2,5,6-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate

Details

• Internal ID: 76282467-a2c4-4ed0-8192-8b0ccb21fbf0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
• IUPAC Name: [(2R,4R,5S,5aR,6R,8R,9aR,10aS)-2,5,6-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
• SMILES (Canonical): CC1=C2C(C(C3(C(CC(C(=C)C3CC2(CC1OC(=O)C)C(C)(C)O)OC(=O)C=CC4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5
• SMILES (Isomeric): CC1=C2[C@H]([C@H]([C@]3([C@@H](C[C@H](C(=C)[C@H]3C[C@@]2(C[C@H]1OC(=O)C)C(C)(C)O)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5
• InChI: InChI=1S/C42H48O11/c1-24-31-22-42(40(6,7)48)23-33(49-26(3)43)25(2)36(42)37(53-39(47)30-17-13-10-14-18-30)38(51-28(5)45)41(31,8)34(50-27(4)44)21-32(24)52-35(46)20-19-29-15-11-9-12-16-29/h9-20,31-34,37-38,48H,1,21-23H2,2-8H3/b20-19+/t31-,32-,33-,34-,37-,38-,41-,42+/m1/s1
• InChI Key: MWIQLLBFLJOMOS-DZESDFFMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₈O₁₁
• Molecular Weight: 728.80 g/mol
• Exact Mass: 728.31966234 g/mol
• Topological Polar Surface Area (TPSA): 152.00 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
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.54%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	96.25%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	94.12%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.62%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.51%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.16%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.07%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.58%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.40%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.37%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	87.51%	91.49%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.85%	94.08%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.58%	83.00%
CHEMBL5028	O14672	ADAM10	85.60%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.02%	93.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.67%	91.07%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.00%	85.31%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.37%	97.14%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	83.33%	81.29%
CHEMBL2996	Q05655	Protein kinase C delta	81.39%	97.79%
CHEMBL4208	P20618	Proteasome component C5	81.20%	90.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.89%	81.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.69%	89.34%
CHEMBL340	P08684	Cytochrome P450 3A4	80.66%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	80.64%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.36%	95.89%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.03%	89.44%

Plants that contains it

• Taxus cuspidata

Cross-Links

• PubChem: 163194071
• LOTUS: LTS0102876
• wikiData: Q105173602