PlantaeDB Logo
Login Sign-up

[3-Hydroxy-2-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6-methyloxan-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

Top
Internal ID 494c0cb9-eadf-4126-ac4d-a12e402d9f88
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides
IUPAC Name [3-hydroxy-2-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6-methyloxan-4-yl] carbamate
SMILES (Canonical) CC1C(C(C(C(O1)OC2=C(C3=C(C=C2)C(=C(C(=O)O3)NC(=O)C4=CC(=C(C=C4)O)CC=C(C)C)O)C)O)OC(=O)N)OC
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=C(C3=C(C=C2)C(=C(C(=O)O3)NC(=O)C4=CC(=C(C=C4)O)CC=C(C)C)O)C)O)OC(=O)N)OC
InChI InChI=1S/C30H34N2O11/c1-13(2)6-7-16-12-17(8-10-19(16)33)27(36)32-21-22(34)18-9-11-20(14(3)24(18)42-28(21)37)41-29-23(35)26(43-30(31)38)25(39-5)15(4)40-29/h6,8-12,15,23,25-26,29,33-35H,7H2,1-5H3,(H2,31,38)(H,32,36)
InChI Key ZYFOUWFPBOFFGB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H34N2O11
Molecular Weight 598.60 g/mol
Exact Mass 598.21625990 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.24
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [3-Hydroxy-2-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-5-methoxy-6-methyloxan-4-yl] carbamate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8878 88.78%
Caco-2 - 0.8554 85.54%
Blood Brain Barrier - 1.0000 100.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4150 41.50%
OATP2B1 inhibitior + 0.5406 54.06%
OATP1B1 inhibitior + 0.9095 90.95%
OATP1B3 inhibitior + 0.9206 92.06%
MATE1 inhibitior - 0.8854 88.54%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9276 92.76%
P-glycoprotein inhibitior + 0.7551 75.51%
P-glycoprotein substrate + 0.7776 77.76%
CYP3A4 substrate + 0.6753 67.53%
CYP2C9 substrate + 0.5967 59.67%
CYP2D6 substrate - 0.8639 86.39%
CYP3A4 inhibition - 0.6727 67.27%
CYP2C9 inhibition - 0.7484 74.84%
CYP2C19 inhibition - 0.7254 72.54%
CYP2D6 inhibition - 0.8566 85.66%
CYP1A2 inhibition - 0.8223 82.23%
CYP2C8 inhibition + 0.7104 71.04%
CYP inhibitory promiscuity - 0.8236 82.36%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5888 58.88%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9432 94.32%
Skin irritation - 0.8044 80.44%
Skin corrosion - 0.9384 93.84%
Ames mutagenesis - 0.5037 50.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5816 58.16%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation - 0.8752 87.52%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.9116 91.16%
Acute Oral Toxicity (c) III 0.7373 73.73%
Estrogen receptor binding + 0.8114 81.14%
Androgen receptor binding + 0.7523 75.23%
Thyroid receptor binding + 0.5804 58.04%
Glucocorticoid receptor binding + 0.7850 78.50%
Aromatase binding + 0.6890 68.90%
PPAR gamma + 0.7462 74.62%
Honey bee toxicity - 0.7616 76.16%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9879 98.79%

Targets

Top

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
CHEMBL1951 P21397 Monoamine oxidase A 99.74% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.49% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 96.96% 89.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.94% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.93% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.45% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 92.31% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.17% 86.33%
CHEMBL1255126 O15151 Protein Mdm4 91.59% 90.20%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.56% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.14% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.04% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.72% 96.21%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 90.57% 85.83%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.21% 97.36%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 88.60% 94.01%
CHEMBL340 P08684 Cytochrome P450 3A4 88.44% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.34% 94.00%
CHEMBL3194 P02766 Transthyretin 88.18% 90.71%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.95% 94.42%
CHEMBL4530 P00488 Coagulation factor XIII 86.67% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.34% 99.23%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.37% 89.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.08% 94.33%
CHEMBL4208 P20618 Proteasome component C5 85.02% 90.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.12% 97.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.57% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.53% 96.90%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 81.51% 83.57%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.85% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.02% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.02% 94.45%

Plants that contains it

Top
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

Top
PubChem 54697395
LOTUS LTS0108985
wikiData Q104202920