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(3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)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 fde3dede-c844-4617-a124-a4d630204b53
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name (3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILES (Canonical) CCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2C3CC(CCC3CC2C(=O)NC(CCCN=C(N)N)C=O)OC4C(C(C(O4)CO)O)O
SMILES (Isomeric) CCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2[C@H]3CC(CC[C@H]3CC2C(=O)NC(CCCN=C(N)N)C=O)OC4C(C(C(O4)CO)O)O
InChI InChI=1S/C37H58N6O10/c1-2-3-4-5-6-9-31(47)42-27(17-22-10-13-25(46)14-11-22)35(51)43-28-19-26(52-36-33(49)32(48)30(21-45)53-36)15-12-23(28)18-29(43)34(50)41-24(20-44)8-7-16-40-37(38)39/h10-11,13-14,20,23-24,26-30,32-33,36,45-46,48-49H,2-9,12,15-19,21H2,1H3,(H,41,50)(H,42,47)(H4,38,39,40)/t23-,24?,26?,27-,28-,29?,30?,32?,33?,36?/m0/s1
InChI Key KCMPXGXUUZANFE-CPJHNRTDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H58N6O10
Molecular Weight 746.90 g/mol
Exact Mass 746.42144207 g/mol
Topological Polar Surface Area (TPSA) 259.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 0.11
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)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 + 0.8689 86.89%
Caco-2 - 0.8833 88.33%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Lysosomes 0.4819 48.19%
OATP2B1 inhibitior - 0.5732 57.32%
OATP1B1 inhibitior + 0.8355 83.55%
OATP1B3 inhibitior + 0.9319 93.19%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8084 80.84%
P-glycoprotein inhibitior + 0.7273 72.73%
P-glycoprotein substrate + 0.8192 81.92%
CYP3A4 substrate + 0.7405 74.05%
CYP2C9 substrate - 0.6221 62.21%
CYP2D6 substrate - 0.8394 83.94%
CYP3A4 inhibition - 0.7010 70.10%
CYP2C9 inhibition - 0.8583 85.83%
CYP2C19 inhibition - 0.8152 81.52%
CYP2D6 inhibition - 0.8614 86.14%
CYP1A2 inhibition - 0.8575 85.75%
CYP2C8 inhibition + 0.7075 70.75%
CYP inhibitory promiscuity - 0.9281 92.81%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5845 58.45%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9187 91.87%
Skin irritation - 0.7667 76.67%
Skin corrosion - 0.9255 92.55%
Ames mutagenesis - 0.6470 64.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4534 45.34%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.6322 63.22%
skin sensitisation - 0.8506 85.06%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.4850 48.50%
Acute Oral Toxicity (c) III 0.5873 58.73%
Estrogen receptor binding + 0.8190 81.90%
Androgen receptor binding + 0.6434 64.34%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5671 56.71%
Aromatase binding + 0.6190 61.90%
PPAR gamma + 0.7579 75.79%
Honey bee toxicity - 0.7264 72.64%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6194 61.94%
Fish aquatic toxicity + 0.8743 87.43%

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 99.69% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.34% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.14% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.96% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.97% 94.45%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.07% 93.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.73% 97.09%
CHEMBL3891 P07384 Calpain 1 94.68% 93.04%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 94.68% 91.81%
CHEMBL3837 P07711 Cathepsin L 94.39% 96.61%
CHEMBL4072 P07858 Cathepsin B 93.94% 93.67%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.55% 92.08%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.38% 97.29%
CHEMBL2514 O95665 Neurotensin receptor 2 93.24% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.36% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.92% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.72% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 91.47% 91.19%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 90.10% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.81% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.80% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.38% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.61% 96.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.36% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.32% 93.56%
CHEMBL249 P25103 Neurokinin 1 receptor 85.68% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 84.08% 92.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.49% 91.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.47% 96.47%
CHEMBL259 P32245 Melanocortin receptor 4 83.39% 95.38%
CHEMBL230 P35354 Cyclooxygenase-2 83.37% 89.63%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.25% 98.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.21% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.77% 95.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.23% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.17% 97.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.53% 96.90%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.15% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.47% 93.00%
CHEMBL2535 P11166 Glucose transporter 80.24% 98.75%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.17% 82.50%

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 163194729
LOTUS LTS0264082
wikiData Q104246231