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(1S,2S,3E)-1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethylidene]-1,2-dihydroindene-2-carboxamide

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 691941e7-1666-4b3c-8706-2a97e879ccaf
Taxonomy Benzenoids > Indanes
IUPAC Name (1S,2S,3E)-1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethylidene]-1,2-dihydroindene-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H32N2O8/c37-22-6-1-19(2-7-22)11-13-35-31(43)18-26-24-16-29(41)30(42)17-25(24)32(21-5-10-27(39)28(40)15-21)33(26)34(44)36-14-12-20-3-8-23(38)9-4-20/h1-10,15-18,32-33,37-42H,11-14H2,(H,35,43)(H,36,44)/b26-18-/t32-,33+/m0/s1
InChI Key GRQOHVDLWPRWAW-ZTZZHMLNSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C34H32N2O8
Molecular Weight 596.60 g/mol
Exact Mass 596.21586598 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.78
H-Bond Acceptor 8
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,3E)-1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethylidene]-1,2-dihydroindene-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9779 97.79%
Caco-2 - 0.9178 91.78%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6010 60.10%
OATP2B1 inhibitior - 0.5761 57.61%
OATP1B1 inhibitior + 0.8721 87.21%
OATP1B3 inhibitior + 0.9408 94.08%
MATE1 inhibitior - 0.8072 80.72%
OCT2 inhibitior - 0.8145 81.45%
BSEP inhibitior + 0.8608 86.08%
P-glycoprotein inhibitior + 0.7268 72.68%
P-glycoprotein substrate + 0.6522 65.22%
CYP3A4 substrate + 0.6372 63.72%
CYP2C9 substrate + 0.5955 59.55%
CYP2D6 substrate - 0.8440 84.40%
CYP3A4 inhibition + 0.5861 58.61%
CYP2C9 inhibition - 0.6833 68.33%
CYP2C19 inhibition - 0.7872 78.72%
CYP2D6 inhibition - 0.8392 83.92%
CYP1A2 inhibition - 0.5431 54.31%
CYP2C8 inhibition + 0.8413 84.13%
CYP inhibitory promiscuity - 0.6999 69.99%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8311 83.11%
Carcinogenicity (trinary) Non-required 0.6460 64.60%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9389 93.89%
Skin irritation - 0.7587 75.87%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6494 64.94%
Micronuclear + 0.6900 69.00%
Hepatotoxicity - 0.6092 60.92%
skin sensitisation - 0.8466 84.66%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7933 79.33%
Acute Oral Toxicity (c) III 0.6112 61.12%
Estrogen receptor binding + 0.7303 73.03%
Androgen receptor binding + 0.8708 87.08%
Thyroid receptor binding + 0.5257 52.57%
Glucocorticoid receptor binding + 0.6175 61.75%
Aromatase binding - 0.5479 54.79%
PPAR gamma + 0.7446 74.46%
Honey bee toxicity - 0.6051 60.51%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9103 91.03%

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 99.51% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.00% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.72% 96.09%
CHEMBL236 P41143 Delta opioid receptor 94.98% 99.35%
CHEMBL233 P35372 Mu opioid receptor 93.34% 97.93%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.00% 85.31%
CHEMBL3437 Q16853 Amine oxidase, copper containing 92.91% 94.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 90.13% 89.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.04% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.48% 99.17%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 86.28% 89.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.76% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.56% 96.95%
CHEMBL2535 P11166 Glucose transporter 85.06% 98.75%
CHEMBL3194 P02766 Transthyretin 84.08% 90.71%
CHEMBL4208 P20618 Proteasome component C5 84.03% 90.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.66% 85.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.94% 85.11%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.69% 97.28%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.21% 89.00%
CHEMBL268 P43235 Cathepsin K 81.02% 96.85%
CHEMBL5646 Q6L5J4 FML2_HUMAN 80.73% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.54% 91.19%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 80.38% 96.67%
CHEMBL2514 O95665 Neurotensin receptor 2 80.30% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.21% 96.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.21% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.01% 97.09%

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 162817126
LOTUS LTS0262634
wikiData Q105016348