[(1S,2S,3S,4R,5R,7S,9R,10S,11R,13R,15S)-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] benzoate

Details

• Internal ID: 854903a5-73c8-49be-aa4d-6186bf011c77
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(1S,2S,3S,4R,5R,7S,9R,10S,11R,13R,15S)-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] benzoate
• InChI: InChI=1S/C33H42O11/c1-16-14-33(40)24(25(16)43-19(4)36)27(44-28(37)20-11-9-8-10-12-20)32(15-41-17(2)34)22(42-18(3)35)13-21-23(30(21,5)6)26(32)31(7,39)29(33)38/h8-12,16,21-27,39-40H,13-15H2,1-7H3/t16-,21-,22+,23-,24+,25-,26-,27+,31-,32+,33+/m1/s1
• InChI Key: CMOQMLYACDHGNV-IREFDPANSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₂O₁₁
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.27271215 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.64
• H-Bond Acceptor: 11
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9557	95.57%
Caco-2	-	0.7866	78.66%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6972	69.72%
OATP2B1 inhibitior	-	0.7204	72.04%
OATP1B1 inhibitior	+	0.8585	85.85%
OATP1B3 inhibitior	+	0.9306	93.06%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7045	70.45%
P-glycoprotein inhibitior	+	0.7924	79.24%
P-glycoprotein substrate	-	0.5143	51.43%
CYP3A4 substrate	+	0.6799	67.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8653	86.53%
CYP3A4 inhibition	-	0.7407	74.07%
CYP2C9 inhibition	-	0.6650	66.50%
CYP2C19 inhibition	-	0.8131	81.31%
CYP2D6 inhibition	-	0.9314	93.14%
CYP1A2 inhibition	-	0.8162	81.62%
CYP2C8 inhibition	+	0.6170	61.70%
CYP inhibitory promiscuity	-	0.8256	82.56%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6495	64.95%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.8957	89.57%
Skin irritation	-	0.6885	68.85%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7029	70.29%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.6003	60.03%
skin sensitisation	-	0.8239	82.39%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6664	66.64%
Acute Oral Toxicity (c)	III	0.4741	47.41%
Estrogen receptor binding	+	0.8069	80.69%
Androgen receptor binding	+	0.6673	66.73%
Thyroid receptor binding	+	0.5809	58.09%
Glucocorticoid receptor binding	+	0.6525	65.25%
Aromatase binding	+	0.6783	67.83%
PPAR gamma	+	0.7102	71.02%
Honey bee toxicity	-	0.7279	72.79%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9924	99.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.08%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.89%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.47%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.69%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.71%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	94.56%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.11%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.12%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.89%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	88.76%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.49%	99.23%
CHEMBL5028	O14672	ADAM10	86.90%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.51%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	86.45%	83.82%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.76%	93.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.95%	91.07%
CHEMBL2996	Q05655	Protein kinase C delta	81.25%	97.79%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.03%	96.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.83%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.71%	95.89%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.21%	89.34%

Plants that contains it

• Euphorbia polycaulis

Cross-Links

• PubChem: 102302714
• LOTUS: LTS0231592
• wikiData: Q104667604