[5,14-Diacetyloxy-16-(methoxymethyl)-4,8,12-trimethyl-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl] acetate

Details

• Internal ID: a0b32378-55c2-4a1d-b426-c3259ccaf2b3
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: [5,14-diacetyloxy-16-(methoxymethyl)-4,8,12-trimethyl-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl] acetate
• InChI: InChI=1S/C27H38O10/c1-14-8-10-20(33-16(3)28)15(2)9-11-22(35-18(5)30)27(6)25(37-27)24-23(21(12-14)34-17(4)29)19(13-32-7)26(31)36-24/h8-9,19-25H,10-13H2,1-7H3
• InChI Key: OCEBYVKMYIOKNW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₈O₁₀
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.24649740 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 10
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9852	98.52%
Caco-2	-	0.6486	64.86%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6471	64.71%
OATP2B1 inhibitior	-	0.8632	86.32%
OATP1B1 inhibitior	+	0.8635	86.35%
OATP1B3 inhibitior	+	0.9547	95.47%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9836	98.36%
P-glycoprotein inhibitior	+	0.9109	91.09%
P-glycoprotein substrate	+	0.5563	55.63%
CYP3A4 substrate	+	0.6800	68.00%
CYP2C9 substrate	-	0.8080	80.80%
CYP2D6 substrate	-	0.8647	86.47%
CYP3A4 inhibition	-	0.6731	67.31%
CYP2C9 inhibition	-	0.8639	86.39%
CYP2C19 inhibition	-	0.8823	88.23%
CYP2D6 inhibition	-	0.9457	94.57%
CYP1A2 inhibition	-	0.7973	79.73%
CYP2C8 inhibition	+	0.4447	44.47%
CYP inhibitory promiscuity	-	0.9290	92.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5255	52.55%
Eye corrosion	-	0.9775	97.75%
Eye irritation	-	0.8790	87.90%
Skin irritation	-	0.6895	68.95%
Skin corrosion	-	0.9418	94.18%
Ames mutagenesis	+	0.5046	50.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.5245	52.45%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.5093	50.93%
skin sensitisation	-	0.7326	73.26%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.7744	77.44%
Acute Oral Toxicity (c)	III	0.3749	37.49%
Estrogen receptor binding	+	0.8508	85.08%
Androgen receptor binding	+	0.6403	64.03%
Thyroid receptor binding	+	0.5559	55.59%
Glucocorticoid receptor binding	+	0.8424	84.24%
Aromatase binding	+	0.6769	67.69%
PPAR gamma	+	0.6920	69.20%
Honey bee toxicity	-	0.6663	66.63%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9618	96.18%

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	99.29%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.95%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.42%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.59%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.28%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.54%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.56%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.33%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.35%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	81.27%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.54%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73310862
• LOTUS: LTS0037868
• wikiData: Q105189320