2-[(1R,3S)-8-[(1R,3S)-3-(carboxymethyl)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-8-yl]-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid

Details

• Internal ID: d19ab1dc-b932-40a3-b698-575bf4f65dcd
• Taxonomy: Phenylpropanoids and polyketides > Isochromanequinones
• IUPAC Name: 2-[(1R,3S)-8-[(1R,3S)-3-(carboxymethyl)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-8-yl]-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
• InChI: InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,41-44H,3-6H2,1-2H3,(H,35,36)(H,37,38)/t9-,10-,11+,12+/m1/s1
• InChI Key: FXTIILIJTTYSLT-WYUUTHIRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₂₆O₁₄
• Molecular Weight: 634.50 g/mol
• Exact Mass: 634.13225550 g/mol
• Topological Polar Surface Area (TPSA): 242.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.77
• H-Bond Acceptor: 12
• H-Bond Donor: 6
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9567	95.67%
Caco-2	-	0.8512	85.12%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8298	82.98%
OATP2B1 inhibitior	-	0.7158	71.58%
OATP1B1 inhibitior	+	0.8563	85.63%
OATP1B3 inhibitior	+	0.9265	92.65%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.5739	57.39%
P-glycoprotein inhibitior	+	0.7007	70.07%
P-glycoprotein substrate	-	0.7053	70.53%
CYP3A4 substrate	+	0.5059	50.59%
CYP2C9 substrate	-	0.5851	58.51%
CYP2D6 substrate	-	0.8913	89.13%
CYP3A4 inhibition	-	0.8310	83.10%
CYP2C9 inhibition	+	0.8949	89.49%
CYP2C19 inhibition	-	0.9025	90.25%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	-	0.8216	82.16%
CYP inhibitory promiscuity	-	0.6093	60.93%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9713	97.13%
Carcinogenicity (trinary)	Non-required	0.4480	44.80%
Eye corrosion	-	0.9933	99.33%
Eye irritation	-	0.8806	88.06%
Skin irritation	-	0.7474	74.74%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	+	0.5546	55.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4085	40.85%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5230	52.30%
skin sensitisation	-	0.7954	79.54%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8607	86.07%
Acute Oral Toxicity (c)	I	0.5347	53.47%
Estrogen receptor binding	+	0.8029	80.29%
Androgen receptor binding	+	0.6947	69.47%
Thyroid receptor binding	-	0.5178	51.78%
Glucocorticoid receptor binding	+	0.6872	68.72%
Aromatase binding	+	0.6066	60.66%
PPAR gamma	+	0.6095	60.95%
Honey bee toxicity	-	0.9576	95.76%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9840	98.40%

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	98.60%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.93%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.45%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.33%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.38%	95.56%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.60%	96.37%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.43%	99.23%
CHEMBL4208	P20618	Proteasome component C5	82.09%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.85%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.60%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5280985
• LOTUS: LTS0016097
• wikiData: Q4676996