2,7,15-Trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4(8),5,9,16,18,20-octaen-12-one

Details

• Internal ID: 4deda379-9056-4f50-b9bc-b60016e8d09e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > Furanoflavones
• IUPAC Name: 2,7,15-trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4(8),5,9,16,18,20-octaen-12-one
• InChI: InChI=1S/C18H10O4/c19-16-12-5-6-15-11(7-8-20-15)17(12)22-18-10-3-1-2-4-14(10)21-9-13(16)18/h1-8H,9H2
• InChI Key: JHNMBFUZKBERHM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₀O₄
• Molecular Weight: 290.30 g/mol
• Exact Mass: 290.05790880 g/mol
• Topological Polar Surface Area (TPSA): 48.70 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 4.10
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.5554	55.54%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7282	72.82%
OATP2B1 inhibitior	-	0.8672	86.72%
OATP1B1 inhibitior	+	0.9547	95.47%
OATP1B3 inhibitior	+	0.9842	98.42%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.5595	55.95%
P-glycoprotein inhibitior	-	0.4452	44.52%
P-glycoprotein substrate	-	0.7825	78.25%
CYP3A4 substrate	+	0.5540	55.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7770	77.70%
CYP3A4 inhibition	+	0.5365	53.65%
CYP2C9 inhibition	+	0.8454	84.54%
CYP2C19 inhibition	+	0.8691	86.91%
CYP2D6 inhibition	+	0.5467	54.67%
CYP1A2 inhibition	+	0.9760	97.60%
CYP2C8 inhibition	-	0.7577	75.77%
CYP inhibitory promiscuity	+	0.7163	71.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5477	54.77%
Eye corrosion	-	0.9553	95.53%
Eye irritation	+	0.5765	57.65%
Skin irritation	+	0.5220	52.20%
Skin corrosion	-	0.9824	98.24%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5507	55.07%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.7299	72.99%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.7207	72.07%
Acute Oral Toxicity (c)	III	0.5381	53.81%
Estrogen receptor binding	+	0.8856	88.56%
Androgen receptor binding	+	0.9165	91.65%
Thyroid receptor binding	-	0.5113	51.13%
Glucocorticoid receptor binding	+	0.7538	75.38%
Aromatase binding	+	0.8499	84.99%
PPAR gamma	+	0.7710	77.10%
Honey bee toxicity	-	0.7111	71.11%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.8946	89.46%

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	97.91%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.31%	91.49%
CHEMBL240	Q12809	HERG	94.39%	89.76%
CHEMBL2581	P07339	Cathepsin D	94.20%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.90%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.86%	95.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	92.66%	85.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.26%	89.00%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	85.94%	92.17%
CHEMBL2535	P11166	Glucose transporter	85.53%	98.75%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	84.05%	95.72%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.34%	94.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.30%	96.67%

Plants that contains it

• Millettia pulchra

Cross-Links

• PubChem: 118728227
• LOTUS: LTS0177916
• wikiData: Q105128111