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[5-Hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

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 08f1647f-f67d-40c4-a255-731b71dc7c10
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides
IUPAC Name [5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
SMILES (Canonical) CC(=CCC1=C(C=CC(=C1)C(=O)NC2=C(C3=C(C=C(C=C3)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O)OC2=O)O)O)C
SMILES (Isomeric) CC(=CCC1=C(C=CC(=C1)C(=O)NC2=C(C3=C(C=C(C=C3)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O)OC2=O)O)O)C
InChI InChI=1S/C30H34N2O11/c1-14(2)6-7-15-12-16(8-11-19(15)33)26(36)32-21-22(34)18-10-9-17(13-20(18)41-27(21)37)40-28-23(35)24(42-29(31)38)25(39-5)30(3,4)43-28/h6,8-13,23-25,28,33-35H,7H2,1-5H3,(H2,31,38)(H,32,36)
InChI Key SRAAUSFKQABSHS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H34N2O11
Molecular Weight 598.60 g/mol
Exact Mass 598.21625990 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.32
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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SCHEMBL19519357

2D Structure

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2D Structure of [5-Hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9018 90.18%
Caco-2 - 0.8680 86.80%
Blood Brain Barrier - 1.0000 100.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4483 44.83%
OATP2B1 inhibitior + 0.6679 66.79%
OATP1B1 inhibitior + 0.9140 91.40%
OATP1B3 inhibitior + 0.9212 92.12%
MATE1 inhibitior - 0.8854 88.54%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9513 95.13%
P-glycoprotein inhibitior + 0.7686 76.86%
P-glycoprotein substrate + 0.7375 73.75%
CYP3A4 substrate + 0.6944 69.44%
CYP2C9 substrate + 0.5967 59.67%
CYP2D6 substrate - 0.8639 86.39%
CYP3A4 inhibition - 0.7934 79.34%
CYP2C9 inhibition - 0.7263 72.63%
CYP2C19 inhibition - 0.7331 73.31%
CYP2D6 inhibition - 0.8720 87.20%
CYP1A2 inhibition - 0.8072 80.72%
CYP2C8 inhibition + 0.7204 72.04%
CYP inhibitory promiscuity - 0.7844 78.44%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6025 60.25%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9433 94.33%
Skin irritation - 0.7951 79.51%
Skin corrosion - 0.9329 93.29%
Ames mutagenesis + 0.5222 52.22%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.7625 76.25%
skin sensitisation - 0.8578 85.78%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.8882 88.82%
Acute Oral Toxicity (c) III 0.7684 76.84%
Estrogen receptor binding + 0.7788 77.88%
Androgen receptor binding + 0.7984 79.84%
Thyroid receptor binding + 0.5659 56.59%
Glucocorticoid receptor binding + 0.7278 72.78%
Aromatase binding + 0.7095 70.95%
PPAR gamma + 0.7599 75.99%
Honey bee toxicity - 0.6960 69.60%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.9896 98.96%

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 99.95% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.70% 91.49%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 96.48% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.81% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.57% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.81% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.59% 95.89%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 93.87% 83.57%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 92.70% 94.42%
CHEMBL3401 O75469 Pregnane X receptor 91.29% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.20% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 91.15% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.57% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.89% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.82% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.76% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.48% 94.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.34% 94.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.57% 97.28%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.38% 96.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.08% 92.88%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.77% 92.62%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.13% 96.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.32% 99.23%
CHEMBL4208 P20618 Proteasome component C5 84.01% 90.00%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 83.30% 94.01%
CHEMBL4530 P00488 Coagulation factor XIII 81.28% 96.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.66% 96.00%

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 54715858
LOTUS LTS0229071
wikiData Q104197544