[(1S,2R,3S,4R,5R,6S,8S,10R,11R,12R,15R)-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	9070b91b-ff9b-4356-b2ca-fe6c8d1570b5
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name	[(1S,2R,3S,4R,5R,6S,8S,10R,11R,12R,15R)-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(CO[C@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)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-XSVKTSKJSA-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
Atomic LogP (AlogP)	1.62
H-Bond Acceptor	14
H-Bond Donor	2
Rotatable Bonds	7

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 (%)
Human Intestinal Absorption	+	0.9785	97.85%
Caco-2	-	0.8193	81.93%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6919	69.19%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.8385	83.85%
OATP1B3 inhibitior	+	0.9439	94.39%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8897	88.97%
P-glycoprotein inhibitior	+	0.8065	80.65%
P-glycoprotein substrate	-	0.5175	51.75%
CYP3A4 substrate	+	0.6695	66.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8699	86.99%
CYP3A4 inhibition	+	0.5319	53.19%
CYP2C9 inhibition	-	0.6993	69.93%
CYP2C19 inhibition	-	0.7089	70.89%
CYP2D6 inhibition	-	0.9434	94.34%
CYP1A2 inhibition	-	0.7481	74.81%
CYP2C8 inhibition	+	0.7420	74.20%
CYP inhibitory promiscuity	-	0.8105	81.05%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5762	57.62%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.8969	89.69%
Skin irritation	-	0.5843	58.43%
Skin corrosion	-	0.9451	94.51%
Ames mutagenesis	-	0.6182	61.82%
Human Ether-a-go-go-Related Gene inhibition	+	0.6426	64.26%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5311	53.11%
skin sensitisation	-	0.8407	84.07%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5412	54.12%
Acute Oral Toxicity (c)	I	0.4074	40.74%
Estrogen receptor binding	+	0.7623	76.23%
Androgen receptor binding	+	0.7573	75.73%
Thyroid receptor binding	+	0.5783	57.83%
Glucocorticoid receptor binding	+	0.7305	73.05%
Aromatase binding	+	0.6338	63.38%
PPAR gamma	+	0.7426	74.26%
Honey bee toxicity	-	0.7619	76.19%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	1.0000	100.00%

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!
To see more specific details click the taxa you are interested in.