8,9-Dihydroxy-3-(hydroxymethyl)-8,12-dimethyl-5,14-dioxatricyclo[7.4.1.02,6]tetradeca-2,6-diene-4,11-dione

Details

• Internal ID: f9abddc7-1599-4409-816d-304a6265b21c
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 8,9-dihydroxy-3-(hydroxymethyl)-8,12-dimethyl-5,14-dioxatricyclo[7.4.1.02,6]tetradeca-2,6-diene-4,11-dione
• InChI: InChI=1S/C15H18O7/c1-7-3-10-12-8(6-16)13(18)21-11(12)5-14(2,19)15(20,22-10)4-9(7)17/h5,7,10,16,19-20H,3-4,6H2,1-2H3
• InChI Key: RNIHHDCNVISFGS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₇
• Molecular Weight: 310.30 g/mol
• Exact Mass: 310.10525291 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -0.45
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9617	96.17%
Caco-2	+	0.5236	52.36%
Blood Brain Barrier	+	0.5589	55.89%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7547	75.47%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8668	86.68%
OATP1B3 inhibitior	+	0.9616	96.16%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8795	87.95%
P-glycoprotein inhibitior	-	0.9316	93.16%
P-glycoprotein substrate	-	0.7079	70.79%
CYP3A4 substrate	+	0.5823	58.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8958	89.58%
CYP3A4 inhibition	-	0.7584	75.84%
CYP2C9 inhibition	-	0.8144	81.44%
CYP2C19 inhibition	-	0.8654	86.54%
CYP2D6 inhibition	-	0.9366	93.66%
CYP1A2 inhibition	-	0.8199	81.99%
CYP2C8 inhibition	-	0.7977	79.77%
CYP inhibitory promiscuity	-	0.9746	97.46%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4805	48.05%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.8840	88.40%
Skin irritation	-	0.5815	58.15%
Skin corrosion	-	0.9331	93.31%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6331	63.31%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5793	57.93%
skin sensitisation	-	0.8834	88.34%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.4195	41.95%
Estrogen receptor binding	+	0.7451	74.51%
Androgen receptor binding	+	0.6517	65.17%
Thyroid receptor binding	+	0.5144	51.44%
Glucocorticoid receptor binding	+	0.7583	75.83%
Aromatase binding	-	0.6179	61.79%
PPAR gamma	+	0.5989	59.89%
Honey bee toxicity	-	0.8987	89.87%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9647	96.47%

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	95.09%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.80%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.40%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.66%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.69%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.78%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.50%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.50%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.67%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.31%	99.23%

Plants that contains it

• Vernonia potamophila

Cross-Links

• PubChem: 85349889
• LOTUS: LTS0261925
• wikiData: Q104665133