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CID 5492763

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 54509e8d-d3b8-4b61-9d1c-a758d814392b
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes
IUPAC Name methyl (3R,3'R)-3,4',9',10-tetrahydroxy-3'-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7'-methoxy-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate
SMILES (Canonical) CC1C(C(CC(O1)OC2C3=C(C4=C(C(=C3OC25C(CC6=C(O5)C(=C7C(=C6)C=C(OC7=O)C(=O)OC)O)O)O)C(=O)C(=CC4=O)OC)O)OC)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2C3=C(C4=C(C(=C3OC25[C@@H](CC6=C(O5)C(=C7C(=C6)C=C(OC7=O)C(=O)OC)O)O)O)C(=O)C(=CC4=O)OC)O)OC)O
InChI InChI=1S/C33H30O17/c1-10-23(36)15(44-3)9-18(46-10)48-30-22-25(38)20-13(34)8-14(43-2)24(37)21(20)27(40)29(22)50-33(30)17(35)7-12-5-11-6-16(31(41)45-4)47-32(42)19(11)26(39)28(12)49-33/h5-6,8,10,15,17-18,23,30,35-36,38-40H,7,9H2,1-4H3/t10-,15+,17+,18-,23-,30+,33?/m0/s1
InChI Key MLFZQFHGXSVTGX-YJACHSPLSA-N
Popularity 15 references in papers

Physical and Chemical Properties

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Molecular Formula C33H30O17
Molecular Weight 698.60 g/mol
Exact Mass 698.14829948 g/mol
Topological Polar Surface Area (TPSA) 243.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 1.26
H-Bond Acceptor 17
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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J-011358

2D Structure

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2D Structure of CID 5492763

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9552 95.52%
Caco-2 - 0.8568 85.68%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5736 57.36%
OATP2B1 inhibitior + 0.5596 55.96%
OATP1B1 inhibitior + 0.8270 82.70%
OATP1B3 inhibitior + 0.8623 86.23%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8178 81.78%
P-glycoprotein inhibitior + 0.7487 74.87%
P-glycoprotein substrate + 0.7556 75.56%
CYP3A4 substrate + 0.7158 71.58%
CYP2C9 substrate + 0.5960 59.60%
CYP2D6 substrate - 0.8719 87.19%
CYP3A4 inhibition - 0.7766 77.66%
CYP2C9 inhibition - 0.8387 83.87%
CYP2C19 inhibition - 0.8299 82.99%
CYP2D6 inhibition - 0.8801 88.01%
CYP1A2 inhibition - 0.6681 66.81%
CYP2C8 inhibition + 0.7054 70.54%
CYP inhibitory promiscuity - 0.7999 79.99%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Danger 0.5747 57.47%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9187 91.87%
Skin irritation - 0.7282 72.82%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7901 79.01%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8218 82.18%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7769 77.69%
Acute Oral Toxicity (c) I 0.4812 48.12%
Estrogen receptor binding + 0.8475 84.75%
Androgen receptor binding + 0.7536 75.36%
Thyroid receptor binding - 0.5212 52.12%
Glucocorticoid receptor binding + 0.7683 76.83%
Aromatase binding + 0.7092 70.92%
PPAR gamma + 0.7390 73.90%
Honey bee toxicity - 0.6323 63.23%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9789 97.89%

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 99.52% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.22% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.69% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.68% 94.00%
CHEMBL2581 P07339 Cathepsin D 95.47% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 93.21% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.59% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.03% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.02% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.62% 89.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.01% 85.31%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.20% 92.94%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.10% 96.38%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.98% 85.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.66% 97.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.78% 96.00%
CHEMBL2535 P11166 Glucose transporter 86.62% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.23% 91.07%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.09% 90.71%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.86% 94.42%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.33% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.33% 99.17%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.22% 96.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.85% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.26% 95.58%
CHEMBL3401 O75469 Pregnane X receptor 82.22% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.98% 96.90%
CHEMBL1993 P26358 DNA (cytosine-5)-methyltransferase 1 80.62% 95.44%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.21% 97.33%

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 5492763
LOTUS LTS0105481
wikiData Q105166596