Graphislactone D

Details

• Internal ID: ce9480fe-28ad-42d5-a42a-f79605eae761
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: 1,2-dihydroxy-3,8,10-trimethoxy-5H-benzo[d][2]benzoxepin-7-one
• InChI: InChI=1S/C17H16O7/c1-21-9-5-10-13-8(4-12(23-3)15(18)16(13)19)7-24-17(20)14(10)11(6-9)22-2/h4-6,18-19H,7H2,1-3H3
• InChI Key: PBJGHGPCZWPRPR-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₇
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.08960285 g/mol
• Topological Polar Surface Area (TPSA): 94.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8756	87.56%
Caco-2	+	0.8084	80.84%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6648	66.48%
OATP2B1 inhibitior	-	0.7169	71.69%
OATP1B1 inhibitior	+	0.9156	91.56%
OATP1B3 inhibitior	+	0.8898	88.98%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5655	56.55%
P-glycoprotein inhibitior	-	0.6928	69.28%
P-glycoprotein substrate	-	0.8409	84.09%
CYP3A4 substrate	+	0.5443	54.43%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.7948	79.48%
CYP3A4 inhibition	-	0.8098	80.98%
CYP2C9 inhibition	-	0.8323	83.23%
CYP2C19 inhibition	-	0.7629	76.29%
CYP2D6 inhibition	-	0.8736	87.36%
CYP1A2 inhibition	+	0.5886	58.86%
CYP2C8 inhibition	-	0.7261	72.61%
CYP inhibitory promiscuity	-	0.7275	72.75%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6301	63.01%
Eye corrosion	-	0.9857	98.57%
Eye irritation	+	0.7186	71.86%
Skin irritation	-	0.7748	77.48%
Skin corrosion	-	0.9651	96.51%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7725	77.25%
Micronuclear	+	0.7374	73.74%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.9046	90.46%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.5157	51.57%
Acute Oral Toxicity (c)	III	0.4076	40.76%
Estrogen receptor binding	+	0.9175	91.75%
Androgen receptor binding	+	0.5815	58.15%
Thyroid receptor binding	+	0.6177	61.77%
Glucocorticoid receptor binding	+	0.8800	88.00%
Aromatase binding	+	0.7876	78.76%
PPAR gamma	+	0.6658	66.58%
Honey bee toxicity	-	0.9194	91.94%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5449	54.49%
Fish aquatic toxicity	+	0.9667	96.67%

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	98.03%	91.11%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	96.98%	98.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.71%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.68%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.62%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.85%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.81%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.61%	94.00%
CHEMBL4208	P20618	Proteasome component C5	90.28%	90.00%
CHEMBL2535	P11166	Glucose transporter	86.63%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.42%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.07%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.03%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.22%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.79%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.97%	93.99%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.96%	96.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10568545
• LOTUS: LTS0051193
• wikiData: Q104194202