[4,5-Diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(3-methylbutanoyloxymethyl)-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

Details

• Internal ID: 7dcf59cd-1b35-4deb-8d5f-4db439c502b6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(3-methylbutanoyloxymethyl)-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
• SMILES (Canonical): CC(C)CC(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C(C)C)C(O3)(C)C)O)(C)O)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(C)CC(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C(C)C)C(O3)(C)C)O)(C)O)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C35H48O13/c1-18(2)15-24(38)43-17-34-28(45-21(6)37)23(44-20(5)36)16-33(9,42)35(34)27(39)25(32(7,8)48-35)26(46-30(40)19(3)4)29(34)47-31(41)22-13-11-10-12-14-22/h10-14,18-19,23,25-29,39,42H,15-17H2,1-9H3
• InChI Key: LRFCSDYUPSIBOI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₈O₁₃
• Molecular Weight: 676.70 g/mol
• Exact Mass: 676.30949158 g/mol
• Topological Polar Surface Area (TPSA): 181.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 13
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9015	90.15%
Caco-2	-	0.8304	83.04%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6904	69.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8513	85.13%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9380	93.80%
P-glycoprotein inhibitior	+	0.8395	83.95%
P-glycoprotein substrate	+	0.5783	57.83%
CYP3A4 substrate	+	0.6881	68.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8516	85.16%
CYP3A4 inhibition	-	0.6935	69.35%
CYP2C9 inhibition	-	0.6701	67.01%
CYP2C19 inhibition	-	0.7650	76.50%
CYP2D6 inhibition	-	0.9415	94.15%
CYP1A2 inhibition	-	0.8492	84.92%
CYP2C8 inhibition	+	0.6878	68.78%
CYP inhibitory promiscuity	-	0.7705	77.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5769	57.69%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9000	90.00%
Skin irritation	-	0.7497	74.97%
Skin corrosion	-	0.9536	95.36%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3634	36.34%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.5322	53.22%
skin sensitisation	-	0.8612	86.12%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.4945	49.45%
Acute Oral Toxicity (c)	I	0.3920	39.20%
Estrogen receptor binding	+	0.7916	79.16%
Androgen receptor binding	+	0.7180	71.80%
Thyroid receptor binding	+	0.6187	61.87%
Glucocorticoid receptor binding	+	0.6581	65.81%
Aromatase binding	+	0.6340	63.40%
PPAR gamma	+	0.7256	72.56%
Honey bee toxicity	-	0.7487	74.87%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5045	50.45%
Fish aquatic toxicity	+	0.9864	98.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	98.34%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.00%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.46%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.65%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.33%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	92.09%	97.79%
CHEMBL4040	P28482	MAP kinase ERK2	86.84%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.66%	95.56%
CHEMBL5028	O14672	ADAM10	86.23%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.66%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.98%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.84%	97.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.31%	94.62%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.91%	95.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.62%	83.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.97%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.83%	94.08%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.78%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.26%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.04%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.91%	89.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.75%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	80.07%	91.19%

Plants that contains it

• Celastrus angulata

Cross-Links

• PubChem: 162960394
• LOTUS: LTS0254453
• wikiData: Q105156097