[(1S,3S,4S,7S,10S)-4,9,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	613ab8a8-354a-469e-b3e7-0c1e08b2c105
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name	[(1S,3S,4S,7S,10S)-4,9,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILES (Canonical)	CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
SMILES (Isomeric)	CC1=C2C(C([C@]3([C@@H](C([C@@](C2(C)C)(CC1OC(=O)C)O)OC(=O)C4=CC=CC=C4)[C@@]5(CO[C@H]5CC3OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
InChI	InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-37(44)32(50-33(43)24-13-11-10-12-14-24)30-35(9,26(47-20(3)39)15-27-36(30,17-45-27)51-23(6)42)31(49-22(5)41)29(48-21(4)40)28(18)34(37,7)8/h10-14,25-27,29-32,44H,15-17H2,1-9H3/t25?,26?,27-,29?,30+,31?,32?,35+,36-,37+/m0/s1
InChI Key	UJFKTEIDORFVQS-ADBURYJBSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₇H₄₆O₁₄
Molecular Weight	714.80 g/mol
Exact Mass	714.28875614 g/mol
Topological Polar Surface Area (TPSA)	187.00 Å²
XlogP	2.60

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.11%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	96.41%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.25%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.43%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.42%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.19%	94.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.08%	95.50%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	90.94%	81.11%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	90.36%	87.67%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.74%	94.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.29%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.08%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	86.85%	91.49%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	86.50%	89.44%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.39%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.35%	97.14%
CHEMBL5028	O14672	ADAM10	85.93%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.67%	82.69%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.72%	83.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.16%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	82.54%	91.19%
CHEMBL2535	P11166	Glucose transporter	81.52%	98.75%
CHEMBL4208	P20618	Proteasome component C5	81.02%	90.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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Taxus wallichiana var. chinensis