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(2S,3aS,6R,7aS)-6-hydroxy-1-[(2S,3R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-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 90b2c2ba-7811-4639-b4fb-f0e3864fccaf
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Isoleucine and derivatives
IUPAC Name (2S,3aS,6R,7aS)-6-hydroxy-1-[(2S,3R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H35N3O6/c1-3-13(2)21(26-23(32)20(30)10-14-4-7-16(28)8-5-14)24(33)27-18-12-17(29)9-6-15(18)11-19(27)22(25)31/h4-5,7-8,13,15,17-21,28-30H,3,6,9-12H2,1-2H3,(H2,25,31)(H,26,32)/t13-,15+,17-,18+,19+,20-,21+/m1/s1
InChI Key PLXQHTVVRXKTTM-GIRXEKEUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H35N3O6
Molecular Weight 461.60 g/mol
Exact Mass 461.25258584 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 0.44
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3aS,6R,7aS)-6-hydroxy-1-[(2S,3R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-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 + 0.9752 97.52%
Caco-2 - 0.8123 81.23%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6461 64.61%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8657 86.57%
OATP1B3 inhibitior + 0.9354 93.54%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8640 86.40%
BSEP inhibitior - 0.4553 45.53%
P-glycoprotein inhibitior - 0.5734 57.34%
P-glycoprotein substrate + 0.8448 84.48%
CYP3A4 substrate + 0.6568 65.68%
CYP2C9 substrate + 0.5918 59.18%
CYP2D6 substrate - 0.7526 75.26%
CYP3A4 inhibition - 0.5248 52.48%
CYP2C9 inhibition - 0.8642 86.42%
CYP2C19 inhibition - 0.7767 77.67%
CYP2D6 inhibition - 0.8856 88.56%
CYP1A2 inhibition - 0.9160 91.60%
CYP2C8 inhibition - 0.5961 59.61%
CYP inhibitory promiscuity - 0.8869 88.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6054 60.54%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9744 97.44%
Skin irritation - 0.7965 79.65%
Skin corrosion - 0.9367 93.67%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5323 53.23%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5256 52.56%
skin sensitisation - 0.8911 89.11%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8243 82.43%
Acute Oral Toxicity (c) III 0.6907 69.07%
Estrogen receptor binding + 0.6494 64.94%
Androgen receptor binding + 0.6332 63.32%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.4684 46.84%
Aromatase binding - 0.5286 52.86%
PPAR gamma + 0.5550 55.50%
Honey bee toxicity - 0.8481 84.81%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8521 85.21%

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 99.54% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.49% 96.09%
CHEMBL2514 O95665 Neurotensin receptor 2 94.69% 100.00%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 93.65% 88.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.28% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.54% 97.21%
CHEMBL4040 P28482 MAP kinase ERK2 92.16% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 91.40% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.25% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.75% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.44% 93.56%
CHEMBL204 P00734 Thrombin 88.32% 96.01%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.35% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.01% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 86.81% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.55% 90.71%
CHEMBL4072 P07858 Cathepsin B 86.14% 93.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.64% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.18% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.16% 95.89%
CHEMBL1808 P12821 Angiotensin-converting enzyme 84.98% 93.39%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.08% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.71% 97.25%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.61% 97.29%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.50% 95.58%
CHEMBL2535 P11166 Glucose transporter 82.24% 98.75%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.41% 97.50%

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 163105530
LOTUS LTS0122000
wikiData Q105211301