CID 14426939

Details

• Internal ID: 77396374-4d7c-4aeb-bd25-df503750d7c3
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• SMILES (Canonical): CC(=C)C=C=C1CC(C2C(C1O)O2)O
• SMILES (Isomeric): CC(=C)C=C=C1CC(C2C(C1O)O2)O
• InChI: InChI=1S/C11H14O3/c1-6(2)3-4-7-5-8(12)10-11(14-10)9(7)13/h3,8-13H,1,5H2,2H3
• InChI Key: DCINRHBECZLNMG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 53.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.54
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9811	98.11%
Caco-2	-	0.8752	87.52%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4993	49.93%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.9189	91.89%
OATP1B3 inhibitior	+	0.9667	96.67%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9332	93.32%
P-glycoprotein inhibitior	-	0.9580	95.80%
P-glycoprotein substrate	-	0.8785	87.85%
CYP3A4 substrate	-	0.5657	56.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7412	74.12%
CYP3A4 inhibition	-	0.9114	91.14%
CYP2C9 inhibition	-	0.9022	90.22%
CYP2C19 inhibition	-	0.6811	68.11%
CYP2D6 inhibition	-	0.9334	93.34%
CYP1A2 inhibition	-	0.8594	85.94%
CYP2C8 inhibition	-	0.9087	90.87%
CYP inhibitory promiscuity	-	0.8624	86.24%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5628	56.28%
Eye corrosion	-	0.9320	93.20%
Eye irritation	-	0.7560	75.60%
Skin irritation	-	0.5301	53.01%
Skin corrosion	-	0.8336	83.36%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7647	76.47%
Micronuclear	+	0.5259	52.59%
Hepatotoxicity	+	0.6323	63.23%
skin sensitisation	+	0.4746	47.46%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5875	58.75%
Acute Oral Toxicity (c)	III	0.4675	46.75%
Estrogen receptor binding	-	0.8921	89.21%
Androgen receptor binding	-	0.7458	74.58%
Thyroid receptor binding	-	0.5832	58.32%
Glucocorticoid receptor binding	-	0.6905	69.05%
Aromatase binding	-	0.9261	92.61%
PPAR gamma	-	0.5604	56.04%
Honey bee toxicity	-	0.7349	73.49%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.4650	46.50%

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	94.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.29%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.93%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	89.80%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	87.31%	94.73%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.17%	95.58%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.23%	89.00%
CHEMBL2581	P07339	Cathepsin D	81.03%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.83%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14426939
• LOTUS: LTS0240538
• wikiData: Q104975413