[4,15-Diacetyloxy-1-(acetyloxymethyl)-7,9-dihydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] butanoate

Details

• Internal ID: 6e30b079-d6e3-4dc3-bc99-e49cf84e8f6d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [4,15-diacetyloxy-1-(acetyloxymethyl)-7,9-dihydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] butanoate
• SMILES (Canonical): CCCC(=O)OC1C2C(C(CC2(C(=O)C(C3C1(C(CC4C3C4(C)C)OC(=O)C)COC(=O)C)(C)O)O)C)OC(=O)C
• SMILES (Isomeric): CCCC(=O)OC1C2C(C(CC2(C(=O)C(C3C1(C(CC4C3C4(C)C)OC(=O)C)COC(=O)C)(C)O)O)C)OC(=O)C
• InChI: InChI=1S/C30H44O11/c1-9-10-20(34)41-25-22-23(40-17(5)33)14(2)12-30(22,37)26(35)28(8,36)24-21-18(27(21,6)7)11-19(39-16(4)32)29(24,25)13-38-15(3)31/h14,18-19,21-25,36-37H,9-13H2,1-8H3
• InChI Key: GQHVPVLVTMOBIA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₁₁
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.28836222 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.12
• 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	+	0.9528	95.28%
Caco-2	-	0.7527	75.27%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7048	70.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8544	85.44%
OATP1B3 inhibitior	+	0.9569	95.69%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7792	77.92%
BSEP inhibitior	+	0.8265	82.65%
P-glycoprotein inhibitior	+	0.6932	69.32%
P-glycoprotein substrate	+	0.5687	56.87%
CYP3A4 substrate	+	0.6810	68.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8635	86.35%
CYP3A4 inhibition	-	0.7719	77.19%
CYP2C9 inhibition	-	0.5152	51.52%
CYP2C19 inhibition	-	0.8633	86.33%
CYP2D6 inhibition	-	0.9368	93.68%
CYP1A2 inhibition	-	0.8760	87.60%
CYP2C8 inhibition	-	0.5671	56.71%
CYP inhibitory promiscuity	-	0.8974	89.74%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6778	67.78%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.8883	88.83%
Skin irritation	-	0.5868	58.68%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4832	48.32%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5303	53.03%
skin sensitisation	-	0.8354	83.54%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6808	68.08%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6440	64.40%
Acute Oral Toxicity (c)	III	0.5086	50.86%
Estrogen receptor binding	+	0.7694	76.94%
Androgen receptor binding	+	0.6430	64.30%
Thyroid receptor binding	+	0.5251	52.51%
Glucocorticoid receptor binding	+	0.6954	69.54%
Aromatase binding	+	0.7132	71.32%
PPAR gamma	+	0.6878	68.78%
Honey bee toxicity	-	0.6842	68.42%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9623	96.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.41%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.10%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.00%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	96.42%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.46%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.95%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	93.77%	97.79%
CHEMBL4040	P28482	MAP kinase ERK2	91.63%	83.82%
CHEMBL299	P17252	Protein kinase C alpha	91.58%	98.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.40%	97.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.93%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	88.66%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.14%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.78%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.66%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.44%	94.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.21%	96.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.15%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	84.69%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	84.30%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.08%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.21%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.67%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.65%	95.89%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.24%	82.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.53%	93.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.31%	96.61%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.28%	89.50%

Plants that contains it

• Euphorbia polycaulis

Cross-Links

• PubChem: 162881624
• LOTUS: LTS0019921
• wikiData: Q104667657