CID 187147

Details

• Internal ID: e65c546d-e2aa-44bb-a83f-bd03e093b36d
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: (1S,13S)-6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol
• InChI: InChI=1S/C20H18O6/c1-19(2,22)17-6-10-5-12-15(8-14(10)25-17)24-9-20(23)13-4-3-11(21)7-16(13)26-18(12)20/h3-8,18,21-23H,9H2,1-2H3/t18-,20+/m0/s1
• InChI Key: FLURXOFTUKXKQN-AZUAARDMSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₆
• Molecular Weight: 354.40 g/mol
• Exact Mass: 354.11033829 g/mol
• Topological Polar Surface Area (TPSA): 92.30 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• 78873-52-6
• DTXSID20229357
• CHEBI:175543
• (1S,13S)-6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9833	98.33%
Caco-2	+	0.5063	50.63%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7625	76.25%
OATP2B1 inhibitior	+	0.5642	56.42%
OATP1B1 inhibitior	+	0.8509	85.09%
OATP1B3 inhibitior	+	0.9423	94.23%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6876	68.76%
P-glycoprotein inhibitior	-	0.6331	63.31%
P-glycoprotein substrate	+	0.6482	64.82%
CYP3A4 substrate	+	0.6263	62.63%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.6646	66.46%
CYP3A4 inhibition	-	0.8775	87.75%
CYP2C9 inhibition	-	0.7322	73.22%
CYP2C19 inhibition	-	0.6847	68.47%
CYP2D6 inhibition	-	0.6737	67.37%
CYP1A2 inhibition	+	0.6322	63.22%
CYP2C8 inhibition	+	0.5858	58.58%
CYP inhibitory promiscuity	-	0.6778	67.78%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4813	48.13%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.6586	65.86%
Skin irritation	-	0.8023	80.23%
Skin corrosion	-	0.9518	95.18%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7574	75.74%
Micronuclear	+	0.6259	62.59%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7149	71.49%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.4540	45.40%
Acute Oral Toxicity (c)	III	0.7080	70.80%
Estrogen receptor binding	+	0.8411	84.11%
Androgen receptor binding	+	0.8150	81.50%
Thyroid receptor binding	+	0.7612	76.12%
Glucocorticoid receptor binding	+	0.7584	75.84%
Aromatase binding	+	0.7443	74.43%
PPAR gamma	+	0.9082	90.82%
Honey bee toxicity	-	0.8867	88.67%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.6621	66.21%

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	98.36%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.77%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.98%	98.95%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	88.02%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.77%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.71%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.54%	94.73%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.90%	85.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.83%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.73%	94.45%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.30%	93.65%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.06%	94.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.43%	100.00%

Plants that contains it

• Glycine max

Cross-Links

• PubChem: 187147
• LOTUS: LTS0041843
• wikiData: Q83109581