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2-[[(3aS,7aS)-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

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 65a4f32d-0c9b-418f-9ad7-5b46a766c28d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[[(3aS,7aS)-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H46N6O7/c1-2-3-4-7-26(39)34-23(15-18-8-11-20(37)12-9-18)28(41)36-24-17-21(38)13-10-19(24)16-25(36)27(40)35-22(29(42)43)6-5-14-33-30(31)32/h8-9,11-12,19,21-25,37-38H,2-7,10,13-17H2,1H3,(H,34,39)(H,35,40)(H,42,43)(H4,31,32,33)/t19-,21?,22?,23-,24-,25?/m0/s1
InChI Key KIZTUWCZWCAAHV-HUFOAPSBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46N6O7
Molecular Weight 602.70 g/mol
Exact Mass 602.34279783 g/mol
Topological Polar Surface Area (TPSA) 221.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 0.75
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[(3aS,7aS)-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9228 92.28%
Caco-2 - 0.8955 89.55%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.5637 56.37%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.8421 84.21%
OATP1B3 inhibitior + 0.9353 93.53%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7037 70.37%
P-glycoprotein inhibitior + 0.6570 65.70%
P-glycoprotein substrate + 0.8591 85.91%
CYP3A4 substrate + 0.7138 71.38%
CYP2C9 substrate - 0.6042 60.42%
CYP2D6 substrate - 0.8027 80.27%
CYP3A4 inhibition - 0.8124 81.24%
CYP2C9 inhibition - 0.8437 84.37%
CYP2C19 inhibition - 0.7849 78.49%
CYP2D6 inhibition - 0.8949 89.49%
CYP1A2 inhibition - 0.8724 87.24%
CYP2C8 inhibition + 0.5638 56.38%
CYP inhibitory promiscuity - 0.9481 94.81%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6238 62.38%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9439 94.39%
Skin irritation - 0.7824 78.24%
Skin corrosion - 0.9299 92.99%
Ames mutagenesis - 0.5870 58.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5851 58.51%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5033 50.33%
skin sensitisation - 0.8607 86.07%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7711 77.11%
Acute Oral Toxicity (c) III 0.6243 62.43%
Estrogen receptor binding + 0.6645 66.45%
Androgen receptor binding + 0.6040 60.40%
Thyroid receptor binding - 0.5255 52.55%
Glucocorticoid receptor binding + 0.5561 55.61%
Aromatase binding + 0.6216 62.16%
PPAR gamma + 0.5708 57.08%
Honey bee toxicity - 0.8352 83.52%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5310 53.10%
Fish aquatic toxicity + 0.9648 96.48%

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 99.78% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 98.93% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.73% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.50% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.00% 93.10%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.86% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 96.36% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.47% 90.71%
CHEMBL2514 O95665 Neurotensin receptor 2 94.89% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.51% 94.45%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 92.82% 91.81%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.26% 92.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.87% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.57% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.46% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.20% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 91.02% 91.19%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 90.96% 96.00%
CHEMBL204 P00734 Thrombin 90.93% 96.01%
CHEMBL259 P32245 Melanocortin receptor 4 90.74% 95.38%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 89.93% 96.67%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.31% 82.69%
CHEMBL236 P41143 Delta opioid receptor 89.00% 99.35%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.92% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.66% 95.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.23% 98.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.77% 97.29%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.58% 95.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.23% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.20% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 87.00% 97.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.92% 95.89%
CHEMBL4608 P33032 Melanocortin receptor 5 86.15% 97.00%
CHEMBL4644 P41968 Melanocortin receptor 3 85.61% 99.52%
CHEMBL249 P25103 Neurokinin 1 receptor 85.43% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 85.22% 90.20%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.85% 97.21%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 83.77% 82.86%
CHEMBL2535 P11166 Glucose transporter 83.52% 98.75%
CHEMBL3837 P07711 Cathepsin L 83.33% 96.61%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 83.24% 87.16%
CHEMBL3891 P07384 Calpain 1 83.14% 93.04%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.75% 96.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.74% 97.50%
CHEMBL2327 P21452 Neurokinin 2 receptor 81.32% 98.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.22% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.29% 86.33%

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 163194730
LOTUS LTS0159689
wikiData Q104246327