(1R,12R)-16-methoxy-3,9,17-tritritio-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol

Details

• Internal ID: baea6f02-05df-47b3-a4d4-964fd8624d76
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: (1R,12R)-16-methoxy-3,9,17-tritritio-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol
• SMILES (Canonical): COC1=CC2=C(C=C1)C3C(CO2)(C4=CC5=C(C=C4O3)OCO5)O
• SMILES (Isomeric): [3H]C1=C(C=CC2=C1OC[C@]3([C@@H]2OC4=C(C5=C(C(=C43)[3H])OCO5)[3H])O)OC
• InChI: InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1/i4T,5T,6T
• InChI Key: LZMRDTLRSDRUSU-XPIYUZGUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₆
• Molecular Weight: 320.31 g/mol
• Exact Mass: 320.10371091 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.14
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9657	96.57%
Caco-2	+	0.5371	53.71%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6261	62.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9514	95.14%
OATP1B3 inhibitior	+	0.9731	97.31%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7716	77.16%
P-glycoprotein inhibitior	-	0.6664	66.64%
P-glycoprotein substrate	-	0.6591	65.91%
CYP3A4 substrate	+	0.5820	58.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6616	66.16%
CYP3A4 inhibition	+	0.6171	61.71%
CYP2C9 inhibition	-	0.7337	73.37%
CYP2C19 inhibition	+	0.5899	58.99%
CYP2D6 inhibition	+	0.5715	57.15%
CYP1A2 inhibition	-	0.6698	66.98%
CYP2C8 inhibition	-	0.5582	55.82%
CYP inhibitory promiscuity	-	0.5616	56.16%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Warning	0.4031	40.31%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.8051	80.51%
Skin irritation	-	0.7760	77.60%
Skin corrosion	-	0.9474	94.74%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7152	71.52%
Micronuclear	+	0.7959	79.59%
Hepatotoxicity	+	0.5284	52.84%
skin sensitisation	-	0.7311	73.11%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5665	56.65%
Acute Oral Toxicity (c)	III	0.6777	67.77%
Estrogen receptor binding	+	0.8027	80.27%
Androgen receptor binding	+	0.5281	52.81%
Thyroid receptor binding	+	0.7836	78.36%
Glucocorticoid receptor binding	+	0.6101	61.01%
Aromatase binding	-	0.5232	52.32%
PPAR gamma	+	0.8354	83.54%
Honey bee toxicity	-	0.8512	85.12%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6351	63.51%
Fish aquatic toxicity	-	0.4039	40.39%

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	98.20%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.98%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.64%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.12%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	94.92%	94.80%
CHEMBL2039	P27338	Monoamine oxidase B	94.81%	92.51%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.81%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.70%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.29%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.10%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.30%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.24%	95.89%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	85.28%	93.24%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	84.42%	80.96%
CHEMBL4208	P20618	Proteasome component C5	83.24%	90.00%
CHEMBL240	Q12809	HERG	83.20%	89.76%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.84%	99.15%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.82%	97.36%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.03%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.96%	99.23%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	80.54%	100.00%

Plants that contains it

• Lathyrus oleraceus
• Piper longum

Cross-Links

• PubChem: 10687152
• NPASS: NPC71456