Methyl strictate

Details

• Internal ID: be8e3f4b-d2a1-4279-ae83-50f00a0349e8
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: methyl (1E,3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate
• SMILES (Canonical): CC1CCC(=C)C(=CC=CCC1(C)CCC2=COC=C2)C(=O)OC
• SMILES (Isomeric): C[C@@H]1CCC(=C)/C(=C\C=C/C[C@@]1(C)CCC2=COC=C2)/C(=O)OC
• InChI: InChI=1S/C21H28O3/c1-16-8-9-17(2)21(3,13-10-18-11-14-24-15-18)12-6-5-7-19(16)20(22)23-4/h5-7,11,14-15,17H,1,8-10,12-13H2,2-4H3/b6-5-,19-7+/t17-,21+/m1/s1
• InChI Key: UQBKEKGILPGMIT-MISDPLDRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₃
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.20384475 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.25
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• UQBKEKGILPGMIT-MISDPLDRSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.6383	63.83%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.4654	46.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7276	72.76%
OATP1B3 inhibitior	+	0.8648	86.48%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.7646	76.46%
P-glycoprotein inhibitior	-	0.6284	62.84%
P-glycoprotein substrate	-	0.5720	57.20%
CYP3A4 substrate	+	0.6902	69.02%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8803	88.03%
CYP3A4 inhibition	-	0.5612	56.12%
CYP2C9 inhibition	-	0.6659	66.59%
CYP2C19 inhibition	-	0.5600	56.00%
CYP2D6 inhibition	-	0.9143	91.43%
CYP1A2 inhibition	+	0.5895	58.95%
CYP2C8 inhibition	+	0.6849	68.49%
CYP inhibitory promiscuity	+	0.5489	54.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7728	77.28%
Carcinogenicity (trinary)	Non-required	0.5976	59.76%
Eye corrosion	-	0.9570	95.70%
Eye irritation	-	0.9718	97.18%
Skin irritation	-	0.6340	63.40%
Skin corrosion	-	0.9734	97.34%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9100	91.00%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.6056	60.56%
skin sensitisation	-	0.6077	60.77%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7538	75.38%
Acute Oral Toxicity (c)	III	0.6048	60.48%
Estrogen receptor binding	+	0.6514	65.14%
Androgen receptor binding	-	0.5318	53.18%
Thyroid receptor binding	-	0.5530	55.30%
Glucocorticoid receptor binding	+	0.6320	63.20%
Aromatase binding	+	0.7026	70.26%
PPAR gamma	+	0.6537	65.37%
Honey bee toxicity	-	0.8529	85.29%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.23%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	98.14%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.39%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.86%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.50%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.49%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.81%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.67%	97.09%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.31%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.47%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	84.14%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	84.02%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.86%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.45%	92.62%

Plants that contains it

• Chromolaena pulchella
• Grangea maderaspatana
• Nidorella ivifolia
• Sedum sarmentosum

Cross-Links

• PubChem: 91753612
• LOTUS: LTS0110061
• wikiData: Q104956585