(3R,7S)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione

Details

• Internal ID: 63fd5eea-b933-4732-848d-0bd9bc6582d7
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Aflatoxins > Difurocoumarocyclopentenones
• IUPAC Name: (3R,7S)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione
• InChI: InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m1/s1
• InChI Key: OQIQSTLJSLGHID-RBHXEPJQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₂O₆
• Molecular Weight: 312.27 g/mol
• Exact Mass: 312.06338810 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.28
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.5686	56.86%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8353	83.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9119	91.19%
OATP1B3 inhibitior	+	0.9837	98.37%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.5906	59.06%
P-glycoprotein inhibitior	-	0.5248	52.48%
P-glycoprotein substrate	-	0.9362	93.62%
CYP3A4 substrate	+	0.5849	58.49%
CYP2C9 substrate	+	0.6167	61.67%
CYP2D6 substrate	-	0.8509	85.09%
CYP3A4 inhibition	+	0.5184	51.84%
CYP2C9 inhibition	+	0.6650	66.50%
CYP2C19 inhibition	+	0.7727	77.27%
CYP2D6 inhibition	-	0.5513	55.13%
CYP1A2 inhibition	+	0.8746	87.46%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.6208	62.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Danger	0.7481	74.81%
Eye corrosion	-	0.9538	95.38%
Eye irritation	-	0.8920	89.20%
Skin irritation	-	0.7659	76.59%
Skin corrosion	-	0.9506	95.06%
Ames mutagenesis	+	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6553	65.53%
Micronuclear	+	0.5059	50.59%
Hepatotoxicity	+	0.9125	91.25%
skin sensitisation	-	0.7446	74.46%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6978	69.78%
Acute Oral Toxicity (c)	I	0.8088	80.88%
Estrogen receptor binding	+	0.7602	76.02%
Androgen receptor binding	+	0.6843	68.43%
Thyroid receptor binding	-	0.6693	66.93%
Glucocorticoid receptor binding	+	0.7342	73.42%
Aromatase binding	+	0.5571	55.71%
PPAR gamma	+	0.8074	80.74%
Honey bee toxicity	-	0.7506	75.06%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9178	91.78%

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	97.98%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	94.32%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.14%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.09%	94.00%
CHEMBL2535	P11166	Glucose transporter	87.76%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.43%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.14%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.72%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.51%	99.23%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.78%	89.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.45%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.95%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.66%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.20%	92.62%
CHEMBL2581	P07339	Cathepsin D	80.16%	98.95%

Plants that contains it

• Ficus carica

Cross-Links

• PubChem: 15558489
• NPASS: NPC61927