(14,16-Diacetyloxy-10-benzoyloxy-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-12-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	59722a23-d93f-41fe-8627-8326a433c764
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name	(14,16-diacetyloxy-10-benzoyloxy-1,9,15-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-12-yl) benzoate
SMILES (Canonical)	CC1C2C(O2)C(C(=O)C(C(C(=C)C(C3C(C(C(C3(C1=O)O)OC(=O)C)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)(C)C
SMILES (Isomeric)	CC1C2C(O2)C(C(=O)C(C(C(=C)C(C3C(C(C(C3(C1=O)O)OC(=O)C)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)(C)C
InChI	InChI=1S/C38H42O14/c1-18-26(51-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,46)35(49-21(4)40)38(24,47)29(42)19(2)28-32(50-28)36(5,6)30(43)25(41)27(18)52-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3
InChI Key	GGNRKDBHYWEODY-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₈H₄₂O₁₄
Molecular Weight	722.70 g/mol
Exact Mass	722.25745601 g/mol
Topological Polar Surface Area (TPSA)	213.00 Å²
XlogP	2.10
Atomic LogP (AlogP)	1.91
H-Bond Acceptor	14
H-Bond Donor	3
Rotatable Bonds	6

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	+	0.9562	95.62%
Caco-2	-	0.8388	83.88%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6061	60.61%
OATP2B1 inhibitior	-	0.5689	56.89%
OATP1B1 inhibitior	+	0.7928	79.28%
OATP1B3 inhibitior	+	0.8866	88.66%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8790	87.90%
P-glycoprotein inhibitior	+	0.8451	84.51%
P-glycoprotein substrate	-	0.5891	58.91%
CYP3A4 substrate	+	0.6673	66.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8756	87.56%
CYP3A4 inhibition	-	0.7445	74.45%
CYP2C9 inhibition	-	0.7189	71.89%
CYP2C19 inhibition	-	0.7165	71.65%
CYP2D6 inhibition	-	0.9099	90.99%
CYP1A2 inhibition	-	0.7794	77.94%
CYP2C8 inhibition	+	0.5948	59.48%
CYP inhibitory promiscuity	+	0.5397	53.97%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Danger	0.4225	42.25%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.8806	88.06%
Skin irritation	-	0.7162	71.62%
Skin corrosion	-	0.9425	94.25%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3998	39.98%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.6234	62.34%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.6652	66.52%
Acute Oral Toxicity (c)	III	0.4736	47.36%
Estrogen receptor binding	+	0.7724	77.24%
Androgen receptor binding	+	0.6619	66.19%
Thyroid receptor binding	+	0.6559	65.59%
Glucocorticoid receptor binding	+	0.7026	70.26%
Aromatase binding	+	0.5463	54.63%
PPAR gamma	+	0.7459	74.59%
Honey bee toxicity	-	0.7708	77.08%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9969	99.69%

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.32%	86.33%
CHEMBL2581	P07339	Cathepsin D	97.05%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.65%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.79%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.04%	99.23%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.11%	81.11%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	85.52%	87.67%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.22%	83.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.94%	95.56%
CHEMBL5028	O14672	ADAM10	84.82%	97.50%
CHEMBL2996	Q05655	Protein kinase C delta	83.82%	97.79%
CHEMBL3401	O75469	Pregnane X receptor	83.77%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	83.36%	91.19%
CHEMBL1951	P21397	Monoamine oxidase A	81.87%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.62%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.91%	96.09%

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.