4-Hydroxy-9,13-dimethyl-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradec-3-en-5-one

Details

• Internal ID: 06ba8ebe-c3f7-4755-abfa-5cfa5252c09a
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 4-hydroxy-9,13-dimethyl-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradec-3-en-5-one
• SMILES (Canonical): CC1CC2C(=C(C(=O)O2)O)CC34C1CCC3(O4)C
• SMILES (Isomeric): CC1CC2C(=C(C(=O)O2)O)CC34C1CCC3(O4)C
• InChI: InChI=1S/C14H18O4/c1-7-5-10-8(11(15)12(16)17-10)6-14-9(7)3-4-13(14,2)18-14/h7,9-10,15H,3-6H2,1-2H3
• InChI Key: IKNLAIKCPOECJF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₄
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.12050905 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.09
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9784	97.84%
Caco-2	+	0.8135	81.35%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7961	79.61%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.8687	86.87%
OATP1B3 inhibitior	+	0.9341	93.41%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6571	65.71%
BSEP inhibitior	-	0.9388	93.88%
P-glycoprotein inhibitior	-	0.9306	93.06%
P-glycoprotein substrate	-	0.8708	87.08%
CYP3A4 substrate	+	0.6576	65.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8808	88.08%
CYP3A4 inhibition	-	0.8659	86.59%
CYP2C9 inhibition	-	0.8542	85.42%
CYP2C19 inhibition	-	0.8643	86.43%
CYP2D6 inhibition	-	0.9320	93.20%
CYP1A2 inhibition	+	0.5739	57.39%
CYP2C8 inhibition	-	0.7817	78.17%
CYP inhibitory promiscuity	-	0.9528	95.28%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5380	53.80%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.7728	77.28%
Skin irritation	-	0.5220	52.20%
Skin corrosion	-	0.8843	88.43%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6319	63.19%
skin sensitisation	-	0.8030	80.30%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.6342	63.42%
Acute Oral Toxicity (c)	III	0.3484	34.84%
Estrogen receptor binding	+	0.7496	74.96%
Androgen receptor binding	+	0.6015	60.15%
Thyroid receptor binding	+	0.6449	64.49%
Glucocorticoid receptor binding	+	0.8572	85.72%
Aromatase binding	-	0.5840	58.40%
PPAR gamma	+	0.6904	69.04%
Honey bee toxicity	-	0.7771	77.71%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9701	97.01%

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	95.23%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.77%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.80%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.16%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.02%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.97%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.14%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.68%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.59%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.63%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.49%	93.04%
CHEMBL1902	P62942	FK506-binding protein 1A	81.16%	97.05%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.33%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14864229
• LOTUS: LTS0025628
• wikiData: Q105114818