2-O-[7,7-dimethyl-18-(3-methylbut-2-enyl)-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-yl] 1-O-ethyl benzene-1,2-dicarboxylate

Details

• Internal ID: b4b1fffd-1550-4ccc-9acb-2a46542efb62
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: 2-O-[7,7-dimethyl-18-(3-methylbut-2-enyl)-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-yl] 1-O-ethyl benzene-1,2-dicarboxylate
• InChI: InChI=1S/C35H34O7/c1-6-38-33(36)22-9-7-8-10-23(22)34(37)41-28-14-13-25-31(24(28)12-11-20(2)3)39-19-27-26-17-21-15-16-35(4,5)42-29(21)18-30(26)40-32(25)27/h7-11,13-18,27,32H,6,12,19H2,1-5H3
• InChI Key: NWSQEVWLFQJDFK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₄O₇
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.23045342 g/mol
• Topological Polar Surface Area (TPSA): 80.30 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 7.39
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	-	0.7227	72.27%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7847	78.47%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.8859	88.59%
OATP1B3 inhibitior	+	0.9208	92.08%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.9489	94.89%
P-glycoprotein substrate	+	0.6560	65.60%
CYP3A4 substrate	+	0.7008	70.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7874	78.74%
CYP3A4 inhibition	-	0.6680	66.80%
CYP2C9 inhibition	+	0.7314	73.14%
CYP2C19 inhibition	+	0.8929	89.29%
CYP2D6 inhibition	-	0.8615	86.15%
CYP1A2 inhibition	+	0.7395	73.95%
CYP2C8 inhibition	+	0.8389	83.89%
CYP inhibitory promiscuity	+	0.8516	85.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6089	60.89%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9024	90.24%
Skin irritation	-	0.7915	79.15%
Skin corrosion	-	0.9493	94.93%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8449	84.49%
Micronuclear	-	0.5826	58.26%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.6218	62.18%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.5755	57.55%
Acute Oral Toxicity (c)	III	0.6033	60.33%
Estrogen receptor binding	+	0.8729	87.29%
Androgen receptor binding	+	0.7778	77.78%
Thyroid receptor binding	+	0.6768	67.68%
Glucocorticoid receptor binding	+	0.8905	89.05%
Aromatase binding	+	0.5240	52.40%
PPAR gamma	+	0.7493	74.93%
Honey bee toxicity	-	0.6769	67.69%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5145	51.45%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	95.78%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.53%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.39%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.76%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.66%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.05%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.16%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	90.98%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	90.61%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.38%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.99%	97.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.08%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.75%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.64%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.44%	97.14%
CHEMBL5028	O14672	ADAM10	84.64%	97.50%
CHEMBL2535	P11166	Glucose transporter	84.63%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.99%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.84%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.99%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.30%	100.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.51%	89.44%

Plants that contains it

• Erythrina mildbraedii

Cross-Links

• PubChem: 23242600
• LOTUS: LTS0045207
• wikiData: Q105186790