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Methyl 2-[8-[9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydrobenzo[g]isochromen-3-yl]acetate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 3137a6b9-367c-424c-8ad7-8eef9b5529dd
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name methyl 2-[8-[9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydrobenzo[g]isochromen-3-yl]acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H30O14/c1-43-19-9-15-5-13-7-17(11-21(35)45-3)47-33(41)25(13)29(37)23(15)31(39)27(19)28-20(44-2)10-16-6-14-8-18(12-22(36)46-4)48-34(42)26(14)30(38)24(16)32(28)40/h5-6,9-10,17-18,37-40H,7-8,11-12H2,1-4H3
InChI Key KPSSJZWNGXQOMD-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C34H30O14
Molecular Weight 662.60 g/mol
Exact Mass 662.16355563 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 3.79
H-Bond Acceptor 14
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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methyl 2-[8-[9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydrobenzo[g]isochromen-3-yl]acetate
CHEMBL1240857
SCHEMBL23359150
DTXSID70956888
BDBM50079359
dimethyl 2,2'-(9,9',10,10'-tetrahydroxy-7,7'-dimethoxy-1,1'-dioxo-3,3',4,4'-tetrahydro-1H,1'H-[8,8'-bibenzo[g]isochromene]-3,3'-diyl)diacetate
Dimethyl 2,2'-(9,9',10,10'-tetrahydroxy-7,7'-dimethoxy-1,1'-dioxo-3,3',4,4'-tetrahydro-1H,1'H-[8,8'-binaphtho[2,3-c]pyran]-3,3'-diyl)diacetate

2D Structure

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2D Structure of Methyl 2-[8-[9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydrobenzo[g]isochromen-3-yl]acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8258 82.58%
Caco-2 - 0.8077 80.77%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7309 73.09%
OATP2B1 inhibitior - 0.8562 85.62%
OATP1B1 inhibitior + 0.8283 82.83%
OATP1B3 inhibitior + 0.8051 80.51%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9119 91.19%
P-glycoprotein inhibitior + 0.8205 82.05%
P-glycoprotein substrate - 0.5254 52.54%
CYP3A4 substrate + 0.5562 55.62%
CYP2C9 substrate + 0.6139 61.39%
CYP2D6 substrate - 0.8300 83.00%
CYP3A4 inhibition - 0.8433 84.33%
CYP2C9 inhibition - 0.7789 77.89%
CYP2C19 inhibition - 0.9143 91.43%
CYP2D6 inhibition - 0.7905 79.05%
CYP1A2 inhibition - 0.8915 89.15%
CYP2C8 inhibition - 0.6020 60.20%
CYP inhibitory promiscuity - 0.5386 53.86%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6129 61.29%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.8851 88.51%
Skin irritation - 0.8139 81.39%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7325 73.25%
Micronuclear + 0.6059 60.59%
Hepatotoxicity - 0.5129 51.29%
skin sensitisation - 0.9488 94.88%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.5761 57.61%
Acute Oral Toxicity (c) III 0.4140 41.40%
Estrogen receptor binding + 0.8135 81.35%
Androgen receptor binding + 0.6559 65.59%
Thyroid receptor binding + 0.5590 55.90%
Glucocorticoid receptor binding + 0.7981 79.81%
Aromatase binding + 0.6677 66.77%
PPAR gamma + 0.6616 66.16%
Honey bee toxicity - 0.9046 90.46%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5449 54.49%
Fish aquatic toxicity + 0.9503 95.03%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 99.38% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.29% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.10% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.27% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.16% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.09% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.36% 99.17%
CHEMBL2581 P07339 Cathepsin D 90.09% 98.95%
CHEMBL4208 P20618 Proteasome component C5 89.85% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.82% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.82% 94.45%
CHEMBL2535 P11166 Glucose transporter 86.51% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.96% 95.89%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 84.35% 98.11%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.62% 96.21%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.33% 93.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.58% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.52% 91.07%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 3032920
LOTUS LTS0113524
wikiData Q105144359