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Methyl 4-[8-[9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-5-hydroxy-7-methoxy-3,4-dioxonaphthalen-2-yl]-3-hydroxybutanoate

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 4202bab6-9ccd-4d51-90b1-1e753b379d64
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name methyl 4-[8-[9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-5-hydroxy-7-methoxy-3,4-dioxonaphthalen-2-yl]-3-hydroxybutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H30O14/c1-43-21-11-19(35)26-17(7-13-6-16(10-24(38)46-4)47-33(42)25(13)31(26)40)28(21)29-18-8-14(5-15(34)9-23(37)45-3)30(39)32(41)27(18)20(36)12-22(29)44-2/h7-8,11-12,15-16,34-36,40H,5-6,9-10H2,1-4H3
InChI Key ZOQQZBXWLMQSFV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H30O14
Molecular Weight 650.60 g/mol
Exact Mass 650.16355563 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.75
H-Bond Acceptor 14
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 4-[8-[9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-5-hydroxy-7-methoxy-3,4-dioxonaphthalen-2-yl]-3-hydroxybutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9249 92.49%
Caco-2 - 0.8004 80.04%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4557 45.57%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.7984 79.84%
OATP1B3 inhibitior + 0.8859 88.59%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9460 94.60%
P-glycoprotein inhibitior + 0.8175 81.75%
P-glycoprotein substrate + 0.7760 77.60%
CYP3A4 substrate + 0.6834 68.34%
CYP2C9 substrate - 0.5951 59.51%
CYP2D6 substrate - 0.8441 84.41%
CYP3A4 inhibition - 0.7843 78.43%
CYP2C9 inhibition - 0.6767 67.67%
CYP2C19 inhibition - 0.6907 69.07%
CYP2D6 inhibition - 0.6686 66.86%
CYP1A2 inhibition - 0.7485 74.85%
CYP2C8 inhibition + 0.5862 58.62%
CYP inhibitory promiscuity + 0.5663 56.63%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5903 59.03%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9012 90.12%
Skin irritation - 0.7565 75.65%
Skin corrosion - 0.9487 94.87%
Ames mutagenesis - 0.6964 69.64%
Human Ether-a-go-go-Related Gene inhibition + 0.8210 82.10%
Micronuclear + 0.6218 62.18%
Hepatotoxicity - 0.5146 51.46%
skin sensitisation - 0.8737 87.37%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7237 72.37%
Acute Oral Toxicity (c) I 0.3760 37.60%
Estrogen receptor binding + 0.8224 82.24%
Androgen receptor binding + 0.7052 70.52%
Thyroid receptor binding + 0.5212 52.12%
Glucocorticoid receptor binding + 0.8511 85.11%
Aromatase binding + 0.6420 64.20%
PPAR gamma + 0.5498 54.98%
Honey bee toxicity - 0.7271 72.71%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9765 97.65%

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 99.60% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.92% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.43% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.65% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.08% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.68% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 93.51% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.38% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.18% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.03% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.22% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.00% 99.23%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.29% 96.21%
CHEMBL2535 P11166 Glucose transporter 88.20% 98.75%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 87.67% 91.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.29% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.28% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.28% 97.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.10% 99.15%
CHEMBL4208 P20618 Proteasome component C5 84.72% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.06% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.29% 91.07%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.62% 89.62%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 80.60% 82.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162816335
LOTUS LTS0098845
wikiData Q104202635