[(1S,2S,3S,4S,5R,6R,7S,9R,12R)-3,4,12-triacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-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	fe644de3-0c76-48ba-bdd7-35677e9ea1a4
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name	[(1S,2S,3S,4S,5R,6R,7S,9R,12R)-3,4,12-triacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILES (Canonical)	CC(=O)OC1C(C2(C(CC3C(C2(C(C1OC(=O)C)(C)O)OC3(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5
SMILES (Isomeric)	CC(=O)O[C@H]1[C@@H]([C@]2([C@H](C[C@@H]3[C@H]([C@@]2([C@@]([C@H]1OC(=O)C)(C)O)OC3(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5
InChI	InChI=1S/C35H40O12/c1-19(36)42-26-28(46-31(40)23-16-12-9-13-17-23)33(6)25(45-30(39)22-14-10-8-11-15-22)18-24-27(43-20(2)37)35(33,47-32(24,4)5)34(7,41)29(26)44-21(3)38/h8-17,24-29,41H,18H2,1-7H3/t24-,25+,26+,27-,28+,29+,33-,34+,35-/m1/s1
InChI Key	NLLWBYKHGZHEAR-WRYVBYHSSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₅H₄₀O₁₂
Molecular Weight	652.70 g/mol
Exact Mass	652.25197671 g/mol
Topological Polar Surface Area (TPSA)	161.00 Å²
XlogP	3.80
Atomic LogP (AlogP)	3.57
H-Bond Acceptor	12
H-Bond Donor	1
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	+	0.9832	98.32%
Caco-2	-	0.7718	77.18%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6608	66.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8723	87.23%
OATP1B3 inhibitior	+	0.8454	84.54%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9243	92.43%
P-glycoprotein inhibitior	+	0.9233	92.33%
P-glycoprotein substrate	-	0.7071	70.71%
CYP3A4 substrate	+	0.6433	64.33%
CYP2C9 substrate	-	0.8071	80.71%
CYP2D6 substrate	-	0.8582	85.82%
CYP3A4 inhibition	-	0.8349	83.49%
CYP2C9 inhibition	-	0.8828	88.28%
CYP2C19 inhibition	-	0.9028	90.28%
CYP2D6 inhibition	-	0.9412	94.12%
CYP1A2 inhibition	-	0.8849	88.49%
CYP2C8 inhibition	+	0.6618	66.18%
CYP inhibitory promiscuity	-	0.9199	91.99%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4688	46.88%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.8701	87.01%
Skin irritation	-	0.7774	77.74%
Skin corrosion	-	0.9290	92.90%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7526	75.26%
Micronuclear	-	0.5241	52.41%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8049	80.49%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.4849	48.49%
Estrogen receptor binding	+	0.8005	80.05%
Androgen receptor binding	+	0.6546	65.46%
Thyroid receptor binding	+	0.6515	65.15%
Glucocorticoid receptor binding	+	0.6990	69.90%
Aromatase binding	+	0.6329	63.29%
PPAR gamma	+	0.7369	73.69%
Honey bee toxicity	-	0.8561	85.61%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9841	98.41%

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	94.09%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.61%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.59%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.98%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.94%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	89.61%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	89.22%	97.79%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.33%	97.14%
CHEMBL2581	P07339	Cathepsin D	88.03%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.00%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	86.04%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.23%	82.69%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.22%	95.50%
CHEMBL5028	O14672	ADAM10	84.82%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.88%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.35%	94.08%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.96%	81.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.27%	83.00%

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.