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3-amino-N-[1-[4-[(E)-3-[[(2S)-1-[[(4S)-4-amino-5-[(2S)-2-[(2S)-2-aminopentanoyl]-2-formyl-3-(2-hydroxy-3-methylpentanoyl)-3H-pyrrol-1-yl]-5-oxopentyl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]ethyl]-5-methyl-2-oxohexanamide

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 d15c2dc2-88eb-4137-a369-9ba1bf21a164
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives > Serotonins
IUPAC Name 3-amino-N-[1-[4-[(E)-3-[[(2S)-1-[[(4S)-4-amino-5-[(2S)-2-[(2S)-2-aminopentanoyl]-2-formyl-3-(2-hydroxy-3-methylpentanoyl)-3H-pyrrol-1-yl]-5-oxopentyl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]ethyl]-5-methyl-2-oxohexanamide
SMILES (Canonical) CCCC(C(=O)C1(C(C=CN1C(=O)C(CCCNC(=O)C(CC2=CNC3=C2C=C(C=C3)O)NC(=O)C=CC4=COC(=N4)C(C)NC(=O)C(=O)C(CC(C)C)N)N)C(=O)C(C(C)CC)O)C=O)N
SMILES (Isomeric) CCC[C@@H](C(=O)[C@]1(C(C=CN1C(=O)[C@H](CCCNC(=O)[C@H](CC2=CNC3=C2C=C(C=C3)O)NC(=O)/C=C/C4=COC(=N4)C(C)NC(=O)C(=O)C(CC(C)C)N)N)C(=O)C(C(C)CC)O)C=O)N
InChI InChI=1S/C47H65N9O11/c1-7-10-33(48)42(63)47(24-57)32(40(61)39(60)26(5)8-2)16-18-56(47)46(66)34(49)11-9-17-51-43(64)37(20-28-22-52-36-14-13-30(58)21-31(28)36)55-38(59)15-12-29-23-67-45(54-29)27(6)53-44(65)41(62)35(50)19-25(3)4/h12-16,18,21-27,32-35,37,39,52,58,60H,7-11,17,19-20,48-50H2,1-6H3,(H,51,64)(H,53,65)(H,55,59)/b15-12+/t26?,27?,32?,33-,34-,35?,37-,39?,47+/m0/s1
InChI Key IKIDULYSIBTEOW-JOHKBFABSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C47H65N9O11
Molecular Weight 932.10 g/mol
Exact Mass 931.48035392 g/mol
Topological Polar Surface Area (TPSA) 336.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.53
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 26

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-amino-N-[1-[4-[(E)-3-[[(2S)-1-[[(4S)-4-amino-5-[(2S)-2-[(2S)-2-aminopentanoyl]-2-formyl-3-(2-hydroxy-3-methylpentanoyl)-3H-pyrrol-1-yl]-5-oxopentyl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]ethyl]-5-methyl-2-oxohexanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8812 88.12%
Caco-2 - 0.8634 86.34%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.3856 38.56%
OATP2B1 inhibitior - 0.8545 85.45%
OATP1B1 inhibitior + 0.8104 81.04%
OATP1B3 inhibitior + 0.9301 93.01%
MATE1 inhibitior - 0.8255 82.55%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9772 97.72%
P-glycoprotein inhibitior + 0.7475 74.75%
P-glycoprotein substrate + 0.8737 87.37%
CYP3A4 substrate + 0.7399 73.99%
CYP2C9 substrate - 0.8065 80.65%
CYP2D6 substrate - 0.8288 82.88%
CYP3A4 inhibition + 0.6119 61.19%
CYP2C9 inhibition - 0.7844 78.44%
CYP2C19 inhibition - 0.7881 78.81%
CYP2D6 inhibition - 0.8664 86.64%
CYP1A2 inhibition - 0.8160 81.60%
CYP2C8 inhibition + 0.8342 83.42%
CYP inhibitory promiscuity - 0.7227 72.27%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5605 56.05%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9011 90.11%
Skin irritation - 0.7684 76.84%
Skin corrosion - 0.9194 91.94%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7192 71.92%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.5290 52.90%
skin sensitisation - 0.8525 85.25%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9232 92.32%
Acute Oral Toxicity (c) III 0.5791 57.91%
Estrogen receptor binding + 0.7992 79.92%
Androgen receptor binding + 0.7611 76.11%
Thyroid receptor binding + 0.6246 62.46%
Glucocorticoid receptor binding + 0.6843 68.43%
Aromatase binding + 0.6568 65.68%
PPAR gamma + 0.7636 76.36%
Honey bee toxicity - 0.6950 69.50%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8499 84.99%

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 99.64% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.62% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.21% 96.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 96.44% 98.05%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 96.34% 89.62%
CHEMBL3837 P07711 Cathepsin L 95.03% 96.61%
CHEMBL4227 P25090 Lipoxin A4 receptor 94.80% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.70% 98.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.29% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.19% 99.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 93.46% 89.50%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 93.40% 92.29%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 93.16% 83.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.10% 95.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 92.51% 95.56%
CHEMBL1255126 O15151 Protein Mdm4 92.23% 90.20%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 92.05% 97.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.96% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.78% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.44% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.27% 96.90%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.15% 97.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.93% 99.23%
CHEMBL236 P41143 Delta opioid receptor 89.76% 99.35%
CHEMBL2514 O95665 Neurotensin receptor 2 89.10% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.95% 91.81%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.73% 93.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.47% 93.56%
CHEMBL1937 Q92769 Histone deacetylase 2 88.42% 94.75%
CHEMBL222 P23975 Norepinephrine transporter 88.42% 96.06%
CHEMBL4581 P52732 Kinesin-like protein 1 87.03% 93.18%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.56% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.48% 86.33%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.50% 85.00%
CHEMBL4072 P07858 Cathepsin B 85.06% 93.67%
CHEMBL2535 P11166 Glucose transporter 84.89% 98.75%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.33% 91.38%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 84.19% 96.28%
CHEMBL230 P35354 Cyclooxygenase-2 82.33% 89.63%
CHEMBL255 P29275 Adenosine A2b receptor 82.07% 98.59%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.93% 95.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.42% 100.00%

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 6443505
LOTUS LTS0222244
wikiData Q105114641