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6-Hydroxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-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 20a66fa6-b101-4880-9327-12d7c0120725
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name 6-hydroxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILES (Canonical) C1CC(CC2C1CC(N2C(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC=C(C=C4)O)O)C(=O)N)O
SMILES (Isomeric) C1CC(CC2C1CC(N2C(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC=C(C=C4)O)O)C(=O)N)O
InChI InChI=1S/C27H33N3O7/c28-25(35)23-13-17-5-10-20(33)14-22(17)30(23)27(37)21(11-15-1-6-18(31)7-2-15)29-26(36)24(34)12-16-3-8-19(32)9-4-16/h1-4,6-9,17,20-24,31-34H,5,10-14H2,(H2,28,35)(H,29,36)
InChI Key UYAGLGONOYOGBB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H33N3O7
Molecular Weight 511.60 g/mol
Exact Mass 511.23185040 g/mol
Topological Polar Surface Area (TPSA) 173.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.34
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-Hydroxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-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 + 0.9307 93.07%
Caco-2 - 0.8908 89.08%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6932 69.32%
OATP2B1 inhibitior - 0.7194 71.94%
OATP1B1 inhibitior + 0.9088 90.88%
OATP1B3 inhibitior + 0.9369 93.69%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8390 83.90%
BSEP inhibitior + 0.6212 62.12%
P-glycoprotein inhibitior + 0.5867 58.67%
P-glycoprotein substrate + 0.7816 78.16%
CYP3A4 substrate + 0.6448 64.48%
CYP2C9 substrate + 0.6033 60.33%
CYP2D6 substrate - 0.7255 72.55%
CYP3A4 inhibition - 0.6106 61.06%
CYP2C9 inhibition - 0.8526 85.26%
CYP2C19 inhibition - 0.8574 85.74%
CYP2D6 inhibition - 0.9123 91.23%
CYP1A2 inhibition - 0.9178 91.78%
CYP2C8 inhibition - 0.6661 66.61%
CYP inhibitory promiscuity - 0.9124 91.24%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6016 60.16%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9595 95.95%
Skin irritation - 0.7932 79.32%
Skin corrosion - 0.9419 94.19%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4764 47.64%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.5539 55.39%
skin sensitisation - 0.9024 90.24%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7703 77.03%
Acute Oral Toxicity (c) III 0.6939 69.39%
Estrogen receptor binding + 0.6912 69.12%
Androgen receptor binding + 0.7158 71.58%
Thyroid receptor binding - 0.5978 59.78%
Glucocorticoid receptor binding + 0.6252 62.52%
Aromatase binding - 0.5351 53.51%
PPAR gamma + 0.6366 63.66%
Honey bee toxicity - 0.7848 78.48%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.7409 74.09%

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
CHEMBL2581 P07339 Cathepsin D 98.64% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 98.11% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.12% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.01% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.21% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.11% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.21% 94.45%
CHEMBL2514 O95665 Neurotensin receptor 2 90.85% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.65% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 87.29% 91.19%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 86.88% 82.86%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.49% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.47% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.31% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.37% 100.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.97% 83.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.08% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.84% 93.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.59% 98.33%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 81.33% 88.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.93% 90.71%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 80.54% 96.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.53% 97.64%

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 162853727
LOTUS LTS0231199
wikiData Q104199059