Bryacarpene 4

Details

• Internal ID: 2113f8f7-0ce9-4c0e-85e4-66ed0a158c2a
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: 3,9,10-trimethoxy-6H-[1]benzofuro[3,2-c]chromen-4-ol
• SMILES (Canonical): COC1=C(C2=C(C=C1)C3=C(CO2)C4=C(O3)C(=C(C=C4)OC)OC)O
• SMILES (Isomeric): COC1=C(C2=C(C=C1)C3=C(CO2)C4=C(O3)C(=C(C=C4)OC)OC)O
• InChI: InChI=1S/C18H16O6/c1-20-12-6-5-10-15-11(8-23-16(10)14(12)19)9-4-7-13(21-2)18(22-3)17(9)24-15/h4-7,19H,8H2,1-3H3
• InChI Key: VXLPCXJIKXLNSX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₆
• Molecular Weight: 328.30 g/mol
• Exact Mass: 328.09468823 g/mol
• Topological Polar Surface Area (TPSA): 70.30 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.72
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 4-Hydroxy-3,9,10-trimethoxypterocarpene
• LMPK12070155

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9491	94.91%
Caco-2	+	0.8470	84.70%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7231	72.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9377	93.77%
OATP1B3 inhibitior	+	0.9705	97.05%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6787	67.87%
P-glycoprotein inhibitior	+	0.6115	61.15%
P-glycoprotein substrate	-	0.5195	51.95%
CYP3A4 substrate	+	0.5584	55.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4038	40.38%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	+	0.5833	58.33%
CYP2C19 inhibition	+	0.8451	84.51%
CYP2D6 inhibition	+	0.5378	53.78%
CYP1A2 inhibition	+	0.8672	86.72%
CYP2C8 inhibition	+	0.6580	65.80%
CYP inhibitory promiscuity	+	0.7654	76.54%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4644	46.44%
Eye corrosion	-	0.9887	98.87%
Eye irritation	+	0.5991	59.91%
Skin irritation	-	0.7811	78.11%
Skin corrosion	-	0.9722	97.22%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4186	41.86%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5901	59.01%
skin sensitisation	-	0.8173	81.73%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6833	68.33%
Acute Oral Toxicity (c)	III	0.4371	43.71%
Estrogen receptor binding	+	0.8530	85.30%
Androgen receptor binding	+	0.6916	69.16%
Thyroid receptor binding	+	0.7117	71.17%
Glucocorticoid receptor binding	+	0.7813	78.13%
Aromatase binding	-	0.5113	51.13%
PPAR gamma	+	0.7317	73.17%
Honey bee toxicity	-	0.8877	88.77%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5714	57.14%
Fish aquatic toxicity	+	0.8040	80.40%

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	98.55%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.16%	91.49%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	94.13%	98.21%
CHEMBL242	Q92731	Estrogen receptor beta	90.37%	98.35%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.15%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.93%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.27%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.34%	94.00%
CHEMBL2535	P11166	Glucose transporter	86.30%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.28%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.34%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	85.28%	90.20%
CHEMBL2581	P07339	Cathepsin D	84.38%	98.95%
CHEMBL4208	P20618	Proteasome component C5	81.50%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.02%	99.17%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.14%	95.56%

Plants that contains it

• Brya ebenus

Cross-Links

• PubChem: 44257502
• LOTUS: LTS0165317
• wikiData: Q104250445