[(2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl 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	37a4cbfc-fca1-4330-8b0c-1181402ed7cc
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name	[(2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl benzoate
SMILES (Canonical)	CC(=O)OC1CC(C(=C)C2C1(C(C(C3(C4(COC3(C(=O)CC4C2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)O
SMILES (Isomeric)	CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@]3([C@]4(C(=O)C[C@@H]([C@H]2OC(=O)C)C3(CO4)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)O
InChI	InChI=1S/C35H42O14/c1-17-24(40)14-26(46-18(2)36)34(16-44-31(42)22-11-9-8-10-12-22)27(17)28(47-19(3)37)23-13-25(41)33(7)35(43,32(23,6)15-45-33)30(49-21(5)39)29(34)48-20(4)38/h8-12,23-24,26-30,40,43H,1,13-16H2,2-7H3/t23-,24-,26-,27-,28+,29-,30-,32?,33+,34+,35-/m0/s1
InChI Key	YGDMNNDIKAOMNZ-PARYDCOLSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₅H₄₂O₁₄
Molecular Weight	686.70 g/mol
Exact Mass	686.25745601 g/mol
Topological Polar Surface Area (TPSA)	198.00 Å²
XlogP	0.80

Synonyms

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[(2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl benzoate

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
CHEMBL221	P23219	Cyclooxygenase-1	96.54%	90.17%
CHEMBL2581	P07339	Cathepsin D	95.48%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.49%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.26%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	93.83%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.81%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.81%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.53%	99.23%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	90.20%	81.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.14%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.35%	95.56%
CHEMBL5028	O14672	ADAM10	87.83%	97.50%
CHEMBL1951	P21397	Monoamine oxidase A	87.18%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.56%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	82.52%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.24%	91.07%

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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