[4,5-Diacetyloxy-7-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] furan-3-carboxylate

Details

• Internal ID: bef31793-b19f-4dd7-9f75-d7ed86e0bf1b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [4,5-diacetyloxy-7-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] furan-3-carboxylate
• SMILES (Canonical): CC(C)C(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C5=COC=C5)C(O3)(C)C)O)(C)O)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(C)C(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C5=COC=C5)C(O3)(C)C)O)(C)O)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C35H42O14/c1-18(2)29(39)44-17-34-27(46-20(4)37)23(45-19(3)36)15-33(7,42)35(34)26(38)24(32(5,6)49-35)25(47-31(41)22-13-14-43-16-22)28(34)48-30(40)21-11-9-8-10-12-21/h8-14,16,18,23-28,38,42H,15,17H2,1-7H3
• InChI Key: RIOWQBKQTCGNEP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₂O₁₄
• Molecular Weight: 686.70 g/mol
• Exact Mass: 686.25745601 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.77
• H-Bond Acceptor: 14
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8566	85.66%
Caco-2	-	0.8146	81.46%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6630	66.30%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8063	80.63%
OATP1B3 inhibitior	+	0.8921	89.21%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9733	97.33%
P-glycoprotein inhibitior	+	0.8662	86.62%
P-glycoprotein substrate	+	0.5673	56.73%
CYP3A4 substrate	+	0.6953	69.53%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8547	85.47%
CYP3A4 inhibition	-	0.7817	78.17%
CYP2C9 inhibition	-	0.7513	75.13%
CYP2C19 inhibition	-	0.8397	83.97%
CYP2D6 inhibition	-	0.9369	93.69%
CYP1A2 inhibition	-	0.8899	88.99%
CYP2C8 inhibition	+	0.7138	71.38%
CYP inhibitory promiscuity	-	0.7902	79.02%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5147	51.47%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.8947	89.47%
Skin irritation	-	0.7837	78.37%
Skin corrosion	-	0.9482	94.82%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7772	77.72%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.5697	56.97%
skin sensitisation	-	0.8357	83.57%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6565	65.65%
Acute Oral Toxicity (c)	I	0.4044	40.44%
Estrogen receptor binding	+	0.8272	82.72%
Androgen receptor binding	+	0.7288	72.88%
Thyroid receptor binding	+	0.6568	65.68%
Glucocorticoid receptor binding	+	0.7093	70.93%
Aromatase binding	+	0.6339	63.39%
PPAR gamma	+	0.7448	74.48%
Honey bee toxicity	-	0.7383	73.83%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5055	50.55%
Fish aquatic toxicity	+	0.9812	98.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	99.17%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.16%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.91%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.61%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.92%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.60%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.82%	85.14%
CHEMBL2996	Q05655	Protein kinase C delta	88.18%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.67%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.56%	94.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.25%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.17%	95.89%
CHEMBL5028	O14672	ADAM10	85.48%	97.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.28%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.19%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.12%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	82.94%	91.49%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.32%	91.07%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.24%	94.08%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.71%	97.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.68%	96.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.61%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	81.46%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.42%	95.50%

Plants that contains it

• Celastrus angulata

Cross-Links

• PubChem: 163000896
• LOTUS: LTS0223295
• wikiData: Q105237026