[1,3a,5-Triacetyloxy-9-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate

Details

• Internal ID: e2809308-d47f-49f6-8a4c-f33d37ed7079
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [1,3a,5-triacetyloxy-9-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate
• InChI: InChI=1S/C33H40O11/c1-17(2)23-13-14-24(38)32(16-34)27(23)31(7,43-20(5)36)30(40)33(44-21(6)37)15-18(3)26(41-19(4)35)25(33)28(32)42-29(39)22-11-9-8-10-12-22/h8-14,18,23-28,34,38H,1,15-16H2,2-7H3
• InChI Key: CGIQXOPTOIJKKF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₁₁
• Molecular Weight: 612.70 g/mol
• Exact Mass: 612.25706209 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 11
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9683	96.83%
Caco-2	-	0.7825	78.25%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6651	66.51%
OATP2B1 inhibitior	-	0.7133	71.33%
OATP1B1 inhibitior	+	0.8425	84.25%
OATP1B3 inhibitior	+	0.8671	86.71%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8931	89.31%
P-glycoprotein inhibitior	+	0.8414	84.14%
P-glycoprotein substrate	+	0.6253	62.53%
CYP3A4 substrate	+	0.6863	68.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8754	87.54%
CYP3A4 inhibition	-	0.7161	71.61%
CYP2C9 inhibition	-	0.6950	69.50%
CYP2C19 inhibition	-	0.8013	80.13%
CYP2D6 inhibition	-	0.9376	93.76%
CYP1A2 inhibition	-	0.7649	76.49%
CYP2C8 inhibition	+	0.6509	65.09%
CYP inhibitory promiscuity	-	0.7053	70.53%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9543	95.43%
Carcinogenicity (trinary)	Non-required	0.6580	65.80%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.8927	89.27%
Skin irritation	-	0.7054	70.54%
Skin corrosion	-	0.9508	95.08%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6611	66.11%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5152	51.52%
skin sensitisation	-	0.7290	72.90%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.5834	58.34%
Acute Oral Toxicity (c)	III	0.5859	58.59%
Estrogen receptor binding	+	0.7076	70.76%
Androgen receptor binding	+	0.7146	71.46%
Thyroid receptor binding	+	0.6376	63.76%
Glucocorticoid receptor binding	+	0.7124	71.24%
Aromatase binding	+	0.5316	53.16%
PPAR gamma	+	0.6459	64.59%
Honey bee toxicity	-	0.7042	70.42%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9913	99.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.50%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.84%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	96.84%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.83%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.54%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.03%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	85.79%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.48%	91.07%
CHEMBL5028	O14672	ADAM10	85.13%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.98%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.21%	96.95%
CHEMBL4208	P20618	Proteasome component C5	82.20%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.76%	95.89%

Plants that contains it

• Euphorbia polycaulis

Cross-Links

• PubChem: 162852092
• LOTUS: LTS0231419
• wikiData: Q104957739