(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-15,16-diol

Details

• Internal ID: 6db196bf-d042-4f81-909d-2d210f471cf3
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: (1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-15,16-diol
• InChI: InChI=1S/C16H12O6/c17-10-1-8-12(3-11(10)18)19-5-9-7-2-14-15(21-6-20-14)4-13(7)22-16(8)9/h1-4,9,16-18H,5-6H2/t9-,16-/m0/s1
• InChI Key: QNMYAYDPWHAXCP-FVMDXXJSSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₆
• Molecular Weight: 300.26 g/mol
• Exact Mass: 300.06338810 g/mol
• Topological Polar Surface Area (TPSA): 77.40 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.44
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8842	88.42%
Caco-2	-	0.6436	64.36%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6831	68.31%
OATP2B1 inhibitior	-	0.7292	72.92%
OATP1B1 inhibitior	+	0.9122	91.22%
OATP1B3 inhibitior	+	0.9620	96.20%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5164	51.64%
P-glycoprotein inhibitior	-	0.7931	79.31%
P-glycoprotein substrate	-	0.9152	91.52%
CYP3A4 substrate	-	0.5801	58.01%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.6890	68.90%
CYP3A4 inhibition	-	0.6506	65.06%
CYP2C9 inhibition	-	0.6747	67.47%
CYP2C19 inhibition	+	0.5213	52.13%
CYP2D6 inhibition	+	0.5064	50.64%
CYP1A2 inhibition	+	0.6561	65.61%
CYP2C8 inhibition	-	0.7185	71.85%
CYP inhibitory promiscuity	+	0.5277	52.77%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4503	45.03%
Eye corrosion	-	0.9893	98.93%
Eye irritation	+	0.8512	85.12%
Skin irritation	-	0.6531	65.31%
Skin corrosion	-	0.9375	93.75%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7952	79.52%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.7505	75.05%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7100	71.00%
Acute Oral Toxicity (c)	III	0.4993	49.93%
Estrogen receptor binding	+	0.8367	83.67%
Androgen receptor binding	+	0.5992	59.92%
Thyroid receptor binding	+	0.7876	78.76%
Glucocorticoid receptor binding	+	0.8174	81.74%
Aromatase binding	+	0.6464	64.64%
PPAR gamma	+	0.8537	85.37%
Honey bee toxicity	-	0.8202	82.02%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9045	90.45%

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	98.99%	91.11%
CHEMBL2039	P27338	Monoamine oxidase B	92.53%	92.51%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.99%	93.40%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.01%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.96%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.71%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.52%	95.56%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	83.18%	80.96%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.54%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.52%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.37%	89.00%

Plants that contains it

• Hildegardia barteri

Cross-Links

• PubChem: 11953548
• LOTUS: LTS0173052
• wikiData: Q105224557