11-Hydroxy-6-methyl-7,15-dioxabicyclo[12.1.0]pentadeca-9,12-diene-2,8-dione

Details

• Internal ID: 7534cc48-8116-41e5-add8-d9386598487b
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 11-hydroxy-6-methyl-7,15-dioxabicyclo[12.1.0]pentadeca-9,12-diene-2,8-dione
• SMILES (Canonical): CC1CCCC(=O)C2C(O2)C=CC(C=CC(=O)O1)O
• SMILES (Isomeric): CC1CCCC(=O)C2C(O2)C=CC(C=CC(=O)O1)O
• InChI: InChI=1S/C14H18O5/c1-9-3-2-4-11(16)14-12(19-14)7-5-10(15)6-8-13(17)18-9/h5-10,12,14-15H,2-4H2,1H3
• InChI Key: QFBDDAUATUMNJB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₅
• Molecular Weight: 266.29 g/mol
• Exact Mass: 266.11542367 g/mol
• Topological Polar Surface Area (TPSA): 76.10 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.91
• H-Bond Acceptor: 5
• 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	+	0.9588	95.88%
Caco-2	-	0.7326	73.26%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5573	55.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8702	87.02%
OATP1B3 inhibitior	+	0.9561	95.61%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9550	95.50%
P-glycoprotein inhibitior	-	0.9545	95.45%
P-glycoprotein substrate	-	0.9062	90.62%
CYP3A4 substrate	+	0.5092	50.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8846	88.46%
CYP3A4 inhibition	-	0.8538	85.38%
CYP2C9 inhibition	-	0.9350	93.50%
CYP2C19 inhibition	-	0.9184	91.84%
CYP2D6 inhibition	-	0.9443	94.43%
CYP1A2 inhibition	-	0.6703	67.03%
CYP2C8 inhibition	-	0.9660	96.60%
CYP inhibitory promiscuity	-	0.9926	99.26%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5210	52.10%
Eye corrosion	-	0.9018	90.18%
Eye irritation	-	0.9553	95.53%
Skin irritation	+	0.5573	55.73%
Skin corrosion	-	0.7624	76.24%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7966	79.66%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7662	76.62%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.5920	59.20%
Acute Oral Toxicity (c)	III	0.5387	53.87%
Estrogen receptor binding	-	0.4810	48.10%
Androgen receptor binding	-	0.7416	74.16%
Thyroid receptor binding	-	0.8225	82.25%
Glucocorticoid receptor binding	-	0.5245	52.45%
Aromatase binding	-	0.6498	64.98%
PPAR gamma	-	0.7912	79.12%
Honey bee toxicity	-	0.9513	95.13%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.3998	39.98%

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	94.18%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.76%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.35%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.32%	97.25%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	88.26%	87.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.05%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.35%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.61%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.45%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.98%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.10%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.33%	97.36%

Plants that contains it

• Picea rubens

Cross-Links

• PubChem: 162993463
• LOTUS: LTS0188006
• wikiData: Q105219472