[(1S,5S,6S,9R,10R,13S,15S)-10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.01,6.02,13.010,15]hexadec-2-en-5-yl] 3-methylbutanoate

Details

• Internal ID: e608683d-6221-4025-9b28-6340664a5118
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: [(1S,5S,6S,9R,10R,13S,15S)-10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.01,6.02,13.010,15]hexadec-2-en-5-yl] 3-methylbutanoate
• InChI: InChI=1S/C20H26O5/c1-10(2)6-16(21)25-17-12-4-5-15-19(3)11-7-14(24-18(19)22)13(9-23-17)20(12,15)8-11/h9-12,14-15,17H,4-8H2,1-3H3/t11-,12-,14+,15+,17+,19-,20+/m1/s1
• InChI Key: KZTGWXQYFPOOFC-BQZCQZEFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₅
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.17802393 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.18
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9866	98.66%
Caco-2	+	0.5103	51.03%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7843	78.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8533	85.33%
OATP1B3 inhibitior	-	0.2276	22.76%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.5909	59.09%
P-glycoprotein substrate	-	0.6241	62.41%
CYP3A4 substrate	+	0.6725	67.25%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8559	85.59%
CYP3A4 inhibition	-	0.7689	76.89%
CYP2C9 inhibition	-	0.8199	81.99%
CYP2C19 inhibition	-	0.9059	90.59%
CYP2D6 inhibition	-	0.9516	95.16%
CYP1A2 inhibition	-	0.8012	80.12%
CYP2C8 inhibition	-	0.6843	68.43%
CYP inhibitory promiscuity	-	0.8412	84.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6443	64.43%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9273	92.73%
Skin irritation	-	0.5349	53.49%
Skin corrosion	-	0.9156	91.56%
Ames mutagenesis	+	0.5363	53.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.5345	53.45%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5005	50.05%
skin sensitisation	-	0.7660	76.60%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6540	65.40%
Acute Oral Toxicity (c)	III	0.4881	48.81%
Estrogen receptor binding	+	0.8156	81.56%
Androgen receptor binding	+	0.6281	62.81%
Thyroid receptor binding	-	0.4928	49.28%
Glucocorticoid receptor binding	+	0.7555	75.55%
Aromatase binding	+	0.5353	53.53%
PPAR gamma	-	0.5071	50.71%
Honey bee toxicity	-	0.8178	81.78%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9946	99.46%

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	95.89%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.53%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.76%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.66%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.15%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.62%	97.25%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.10%	95.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.52%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	83.85%	91.19%
CHEMBL2581	P07339	Cathepsin D	83.81%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.77%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.86%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.85%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.33%	96.95%

Plants that contains it

• Trixis inula

Cross-Links

• PubChem: 162915883
• LOTUS: LTS0199234
• wikiData: Q105148428