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CID 9833652

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 f4dd1cbf-fbaa-49cd-b06f-2234f0be98b2
Taxonomy Organic Polymers > Polypeptides
IUPAC Name N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
SMILES (Canonical) CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O
SMILES (Isomeric) CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)[C@@H](C)O
InChI InChI=1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/t32?,33-,34-,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1
InChI Key WQVJHHACXVLGBL-NARAKGNPSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C56H98N16O13
Molecular Weight 1203.50 g/mol
Exact Mass 1202.74992724 g/mol
Topological Polar Surface Area (TPSA) 491.00 Ų
XlogP -2.50
Atomic LogP (AlogP) -5.24
H-Bond Acceptor 18
H-Bond Donor 18
Rotatable Bonds 29

Synonyms

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SCHEMBL19532503

2D Structure

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2D Structure of CID 9833652

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8054 80.54%
Caco-2 - 0.8639 86.39%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5618 56.18%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.9344 93.44%
OATP1B3 inhibitior + 0.9114 91.14%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9496 94.96%
P-glycoprotein inhibitior + 0.7415 74.15%
P-glycoprotein substrate + 0.8843 88.43%
CYP3A4 substrate + 0.7007 70.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7325 73.25%
CYP3A4 inhibition - 0.6778 67.78%
CYP2C9 inhibition - 0.9365 93.65%
CYP2C19 inhibition - 0.9012 90.12%
CYP2D6 inhibition - 0.9187 91.87%
CYP1A2 inhibition - 0.9159 91.59%
CYP2C8 inhibition + 0.6574 65.74%
CYP inhibitory promiscuity - 0.9869 98.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6608 66.08%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.8966 89.66%
Skin irritation - 0.7759 77.59%
Skin corrosion - 0.9275 92.75%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6783 67.83%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.8593 85.93%
skin sensitisation - 0.8799 87.99%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.7839 78.39%
Acute Oral Toxicity (c) III 0.7557 75.57%
Estrogen receptor binding + 0.7235 72.35%
Androgen receptor binding + 0.6408 64.08%
Thyroid receptor binding - 0.7899 78.99%
Glucocorticoid receptor binding + 0.6347 63.47%
Aromatase binding + 0.7190 71.90%
PPAR gamma + 0.7617 76.17%
Honey bee toxicity - 0.7989 79.89%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.6549 65.49%

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 99.89% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.86% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 97.44% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.17% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.15% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.10% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.56% 94.45%
CHEMBL3837 P07711 Cathepsin L 95.33% 96.61%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 94.71% 88.42%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.10% 98.05%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.94% 98.33%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 93.67% 97.23%
CHEMBL221 P23219 Cyclooxygenase-1 93.00% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.87% 97.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.68% 97.64%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.24% 96.47%
CHEMBL226 P30542 Adenosine A1 receptor 91.70% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.01% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.88% 95.89%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 90.16% 98.24%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.02% 95.00%
CHEMBL1293287 P14735 Insulin-degrading enzyme 88.97% 88.10%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.53% 93.03%
CHEMBL3492 P49721 Proteasome Macropain subunit 87.34% 90.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.93% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.74% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.57% 82.38%
CHEMBL1255126 O15151 Protein Mdm4 84.30% 90.20%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.22% 93.56%
CHEMBL4581 P52732 Kinesin-like protein 1 84.15% 93.18%
CHEMBL222 P23975 Norepinephrine transporter 83.03% 96.06%
CHEMBL2514 O95665 Neurotensin receptor 2 82.56% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.50% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.30% 100.00%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.10% 96.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.96% 96.90%
CHEMBL2327 P21452 Neurokinin 2 receptor 80.86% 98.89%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 80.16% 96.11%
CHEMBL3524 P56524 Histone deacetylase 4 80.08% 92.97%

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 9833652
LOTUS LTS0064262
wikiData Q105311011