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

Details

• Internal ID: 9b5cfe09-d847-4ca3-b732-c850f15ecdda
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: [(1S,5S,6S,9S,10R,13S,15R)-10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.01,6.02,13.010,15]hexadec-2-en-5-yl] (2R)-2-methylbutanoate
• InChI: InChI=1S/C20H26O5/c1-4-10(2)16(21)25-17-12-5-6-15-19(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/t10-,11+,12-,14+,15-,17+,19-,20+/m1/s1
• InChI Key: NQPYPEJSUJSTMT-YFVNVMRDSA-N
• Popularity: 0 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: 3.30
• 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	+	0.9913	99.13%
Caco-2	+	0.5523	55.23%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6872	68.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8449	84.49%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6905	69.05%
P-glycoprotein inhibitior	-	0.5706	57.06%
P-glycoprotein substrate	-	0.6801	68.01%
CYP3A4 substrate	+	0.6638	66.38%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8559	85.59%
CYP3A4 inhibition	-	0.7219	72.19%
CYP2C9 inhibition	-	0.8745	87.45%
CYP2C19 inhibition	-	0.8747	87.47%
CYP2D6 inhibition	-	0.9508	95.08%
CYP1A2 inhibition	-	0.8046	80.46%
CYP2C8 inhibition	-	0.6150	61.50%
CYP inhibitory promiscuity	-	0.7758	77.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6281	62.81%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9531	95.31%
Skin irritation	+	0.5082	50.82%
Skin corrosion	-	0.9127	91.27%
Ames mutagenesis	-	0.5737	57.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5662	56.62%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.5255	52.55%
skin sensitisation	-	0.8261	82.61%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7974	79.74%
Acute Oral Toxicity (c)	III	0.5219	52.19%
Estrogen receptor binding	+	0.9160	91.60%
Androgen receptor binding	+	0.6477	64.77%
Thyroid receptor binding	+	0.5764	57.64%
Glucocorticoid receptor binding	+	0.7890	78.90%
Aromatase binding	+	0.6039	60.39%
PPAR gamma	+	0.6309	63.09%
Honey bee toxicity	-	0.8005	80.05%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9952	99.52%

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	97.54%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.16%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.76%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.24%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.13%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.10%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.23%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.72%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.78%	97.14%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.72%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	83.08%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.46%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.06%	95.89%

Plants that contains it

• Trixis pterocaulis

Cross-Links

• PubChem: 162995194
• LOTUS: LTS0209510
• wikiData: Q105184040