(11-Acetyl-7,13-dihydroxy-4,8-dimethyl-14-methylidene-10-oxo-9,16-dioxapentacyclo[6.6.1.12,6.02,6.011,15]hexadecan-3-yl) 2-methylbutanoate

Details

• Internal ID: c720b116-f383-4fe6-9ac8-c75c3f1d3253
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (11-acetyl-7,13-dihydroxy-4,8-dimethyl-14-methylidene-10-oxo-9,16-dioxapentacyclo[6.6.1.12,6.02,6.011,15]hexadecan-3-yl) 2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1C(CC23C1(O2)C4C5C(C3O)(OC(=O)C5(CC(C4=C)O)C(=O)C)C)C
• SMILES (Isomeric): CCC(C)C(=O)OC1C(CC23C1(O2)C4C5C(C3O)(OC(=O)C5(CC(C4=C)O)C(=O)C)C)C
• InChI: InChI=1S/C24H32O8/c1-7-10(2)18(27)30-17-11(3)8-23-19(28)21(6)16-15(24(17,23)32-23)12(4)14(26)9-22(16,13(5)25)20(29)31-21/h10-11,14-17,19,26,28H,4,7-9H2,1-3,5-6H3
• InChI Key: JJULCAHSHXFAGW-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): 123.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.31
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9853	98.53%
Caco-2	-	0.7020	70.20%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5255	52.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8651	86.51%
OATP1B3 inhibitior	+	0.8593	85.93%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.5749	57.49%
P-glycoprotein inhibitior	-	0.4928	49.28%
P-glycoprotein substrate	+	0.5215	52.15%
CYP3A4 substrate	+	0.6807	68.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8566	85.66%
CYP3A4 inhibition	+	0.7523	75.23%
CYP2C9 inhibition	-	0.8097	80.97%
CYP2C19 inhibition	-	0.8198	81.98%
CYP2D6 inhibition	-	0.9374	93.74%
CYP1A2 inhibition	-	0.8682	86.82%
CYP2C8 inhibition	+	0.5341	53.41%
CYP inhibitory promiscuity	-	0.8421	84.21%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5240	52.40%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9188	91.88%
Skin irritation	-	0.5807	58.07%
Skin corrosion	-	0.8981	89.81%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8483	84.83%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.6609	66.09%
skin sensitisation	-	0.7638	76.38%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.5384	53.84%
Acute Oral Toxicity (c)	III	0.4669	46.69%
Estrogen receptor binding	+	0.7978	79.78%
Androgen receptor binding	+	0.7449	74.49%
Thyroid receptor binding	+	0.5644	56.44%
Glucocorticoid receptor binding	+	0.7414	74.14%
Aromatase binding	+	0.6754	67.54%
PPAR gamma	+	0.6572	65.72%
Honey bee toxicity	-	0.7784	77.84%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5450	54.50%
Fish aquatic toxicity	+	0.9821	98.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.58%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.79%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.15%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.05%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.56%	96.38%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.17%	97.14%
CHEMBL226	P30542	Adenosine A1 receptor	87.83%	95.93%
CHEMBL340	P08684	Cytochrome P450 3A4	87.29%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.95%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.71%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.86%	89.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.23%	95.71%
CHEMBL5255	O00206	Toll-like receptor 4	83.78%	92.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.68%	82.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.41%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.24%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.89%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	81.84%	97.79%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.77%	89.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.48%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.99%	95.56%
CHEMBL4072	P07858	Cathepsin B	80.17%	93.67%

Plants that contains it

• Croton cascarilloides

Cross-Links

• PubChem: 162935832
• LOTUS: LTS0250504
• wikiData: Q105129934