(5-Acetyloxy-10,12-dihydroxy-3,12-dimethyl-8-oxo-2,9,15-trioxatetracyclo[9.3.1.01,3.06,10]pentadec-6-en-7-yl)methyl acetate

Details

• Internal ID: 25cfd8aa-dcfc-4ce4-8fbc-ebff4ebdb363
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: (5-acetyloxy-10,12-dihydroxy-3,12-dimethyl-8-oxo-2,9,15-trioxatetracyclo[9.3.1.01,3.06,10]pentadec-6-en-7-yl)methyl acetate
• InChI: InChI=1S/C19H24O10/c1-9(20)25-8-11-13-12(26-10(2)21)7-17(4)18(29-17)6-5-16(3,23)15(28-18)19(13,24)27-14(11)22/h12,15,23-24H,5-8H2,1-4H3
• InChI Key: BRVNVNAIJJELEH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₁₀
• Molecular Weight: 412.40 g/mol
• Exact Mass: 412.13694696 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -0.16
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9348	93.48%
Caco-2	+	0.5260	52.60%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8217	82.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8957	89.57%
OATP1B3 inhibitior	+	0.9594	95.94%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7136	71.36%
BSEP inhibitior	+	0.7389	73.89%
P-glycoprotein inhibitior	-	0.4817	48.17%
P-glycoprotein substrate	-	0.7029	70.29%
CYP3A4 substrate	+	0.6749	67.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8844	88.44%
CYP3A4 inhibition	-	0.7330	73.30%
CYP2C9 inhibition	-	0.7936	79.36%
CYP2C19 inhibition	-	0.9219	92.19%
CYP2D6 inhibition	-	0.9374	93.74%
CYP1A2 inhibition	-	0.8550	85.50%
CYP2C8 inhibition	-	0.6118	61.18%
CYP inhibitory promiscuity	-	0.9137	91.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5209	52.09%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.8698	86.98%
Skin irritation	+	0.5257	52.57%
Skin corrosion	-	0.9286	92.86%
Ames mutagenesis	+	0.5663	56.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.6556	65.56%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.6277	62.77%
skin sensitisation	-	0.9024	90.24%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.6512	65.12%
Acute Oral Toxicity (c)	III	0.3862	38.62%
Estrogen receptor binding	+	0.7790	77.90%
Androgen receptor binding	+	0.6940	69.40%
Thyroid receptor binding	+	0.6085	60.85%
Glucocorticoid receptor binding	+	0.7318	73.18%
Aromatase binding	+	0.7245	72.45%
PPAR gamma	+	0.7343	73.43%
Honey bee toxicity	-	0.7345	73.45%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5250	52.50%
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	97.94%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.86%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.00%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.02%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.42%	82.69%
CHEMBL2581	P07339	Cathepsin D	88.71%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.08%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.75%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.73%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	85.44%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.54%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.38%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.84%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.28%	94.00%

Plants that contains it

• Cyrtocymura scorpioides

Cross-Links

• PubChem: 75250967
• LOTUS: LTS0105260
• wikiData: Q104945037