(5-Acetyloxy-15,17-dihydroxy-7,7,11-trimethyl-18-methylidene-13,14-dioxapentacyclo[13.2.1.03,12.06,11.012,16]octadec-3-en-10-yl) acetate

Details

• Internal ID: 36b5c423-f5eb-4904-9132-3c4c72aeb14b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: (5-acetyloxy-15,17-dihydroxy-7,7,11-trimethyl-18-methylidene-13,14-dioxapentacyclo[13.2.1.03,12.06,11.012,16]octadec-3-en-10-yl) acetate
• InChI: InChI=1S/C24H32O8/c1-11-15-9-14-10-16(29-12(2)25)19-21(4,5)8-7-17(30-13(3)26)22(19,6)23(14)20(18(15)27)24(11,28)32-31-23/h10,15-20,27-28H,1,7-9H2,2-6H3
• InChI Key: WXIBMYGOGQQGHB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₈
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.20971797 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 2.19
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9590	95.90%
Caco-2	-	0.6091	60.91%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6827	68.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8394	83.94%
OATP1B3 inhibitior	-	0.2329	23.29%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6353	63.53%
BSEP inhibitior	-	0.7018	70.18%
P-glycoprotein inhibitior	+	0.5729	57.29%
P-glycoprotein substrate	-	0.5372	53.72%
CYP3A4 substrate	+	0.7118	71.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8450	84.50%
CYP3A4 inhibition	-	0.6237	62.37%
CYP2C9 inhibition	-	0.6803	68.03%
CYP2C19 inhibition	-	0.7993	79.93%
CYP2D6 inhibition	-	0.9103	91.03%
CYP1A2 inhibition	-	0.6679	66.79%
CYP2C8 inhibition	+	0.5797	57.97%
CYP inhibitory promiscuity	-	0.7667	76.67%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.4441	44.41%
Eye corrosion	-	0.9845	98.45%
Eye irritation	-	0.9040	90.40%
Skin irritation	-	0.5904	59.04%
Skin corrosion	-	0.8757	87.57%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4911	49.11%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7917	79.17%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.6029	60.29%
Acute Oral Toxicity (c)	III	0.5003	50.03%
Estrogen receptor binding	+	0.7508	75.08%
Androgen receptor binding	+	0.7208	72.08%
Thyroid receptor binding	+	0.6115	61.15%
Glucocorticoid receptor binding	+	0.6435	64.35%
Aromatase binding	+	0.6458	64.58%
PPAR gamma	+	0.6492	64.92%
Honey bee toxicity	-	0.7920	79.20%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5005	50.05%
Fish aquatic toxicity	+	0.9914	99.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.11%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.71%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.30%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.45%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.91%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	86.44%	98.59%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.81%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.66%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.04%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.94%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.78%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.57%	97.25%

Plants that contains it

• Solenostoma atrobrunneum

Cross-Links

• PubChem: 163057511
• LOTUS: LTS0088526
• wikiData: Q105314657