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JG002Cpb

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 cbc63cfe-d18c-4fc2-b232-94cc54ed3e6c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,6S,9S,12S,15S)-6-benzyl-3-[(4-hydroxyphenyl)methyl]-7,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
SMILES (Canonical) CC1C(=O)N(C(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C(C)C)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)C
SMILES (Isomeric) C[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)C(C)C)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)C
InChI InChI=1S/C32H41N5O6/c1-19(2)27-30(41)33-20(3)31(42)36(4)26(18-21-9-6-5-7-10-21)29(40)34-24(17-22-12-14-23(38)15-13-22)32(43)37-16-8-11-25(37)28(39)35-27/h5-7,9-10,12-15,19-20,24-27,38H,8,11,16-18H2,1-4H3,(H,33,41)(H,34,40)(H,35,39)/t20-,24-,25-,26-,27-/m0/s1
InChI Key UEGYUOKYESNXMM-KKASSDGMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H41N5O6
Molecular Weight 591.70 g/mol
Exact Mass 591.30568404 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.14
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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(3S,6S,9S,12S,15S)-6-benzyl-3-[(4-hydroxyphenyl)methyl]-7,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
(3S,6S,9S,12S,15S)-6-benzyl-3-((4-hydroxyphenyl)methyl)-7,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo(13.3.0)octadecane-2,5,8,11,14-pentone
RefChem:150481
CHEBI:208762

2D Structure

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2D Structure of JG002Cpb

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7540 75.40%
Caco-2 - 0.8042 80.42%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7980 79.80%
OATP2B1 inhibitior - 0.7082 70.82%
OATP1B1 inhibitior + 0.8331 83.31%
OATP1B3 inhibitior + 0.9253 92.53%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7564 75.64%
BSEP inhibitior + 0.9488 94.88%
P-glycoprotein inhibitior + 0.8060 80.60%
P-glycoprotein substrate + 0.8570 85.70%
CYP3A4 substrate + 0.6590 65.90%
CYP2C9 substrate - 0.6147 61.47%
CYP2D6 substrate - 0.7779 77.79%
CYP3A4 inhibition - 0.7112 71.12%
CYP2C9 inhibition - 0.7977 79.77%
CYP2C19 inhibition - 0.8304 83.04%
CYP2D6 inhibition - 0.8887 88.87%
CYP1A2 inhibition - 0.9668 96.68%
CYP2C8 inhibition + 0.5155 51.55%
CYP inhibitory promiscuity - 0.9506 95.06%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6973 69.73%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9598 95.98%
Skin irritation - 0.7911 79.11%
Skin corrosion - 0.9360 93.60%
Ames mutagenesis - 0.6745 67.45%
Human Ether-a-go-go-Related Gene inhibition - 0.3942 39.42%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.6311 63.11%
skin sensitisation - 0.9102 91.02%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8220 82.20%
Acute Oral Toxicity (c) III 0.7319 73.19%
Estrogen receptor binding + 0.6996 69.96%
Androgen receptor binding + 0.6702 67.02%
Thyroid receptor binding + 0.5741 57.41%
Glucocorticoid receptor binding + 0.7055 70.55%
Aromatase binding - 0.5745 57.45%
PPAR gamma + 0.7621 76.21%
Honey bee toxicity - 0.8769 87.69%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9471 94.71%

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 99.91% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.04% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.98% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.47% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.30% 95.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 93.30% 90.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.04% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.60% 97.64%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.19% 82.38%
CHEMBL3524 P56524 Histone deacetylase 4 90.34% 92.97%
CHEMBL226 P30542 Adenosine A1 receptor 90.03% 95.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.46% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.94% 91.11%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.78% 91.71%
CHEMBL1902 P62942 FK506-binding protein 1A 87.24% 97.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.87% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.21% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.40% 97.09%
CHEMBL1949 P62937 Cyclophilin A 84.74% 98.57%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.67% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.01% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.61% 86.33%
CHEMBL217 P14416 Dopamine D2 receptor 82.23% 95.62%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.35% 99.18%

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 146683044
LOTUS LTS0163023
wikiData Q105270920