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NW-G05

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 c405d8aa-ebb5-4a49-a299-f01f6a2fba87
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (3R,10S,13R,20S,27R,30S,32R,40S)-36-chloro-32-hydroxy-10-methyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-33(38),34,36-triene-2,9,12,19,26,29-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H47ClN10O7/c1-17(2)26-32(51)45-24(9-6-14-38-45)31(50)43-22(7-4-12-36-43)27(46)39-18(3)29(48)44-23(8-5-13-37-44)30(49)42-25(28(47)41-26)16-34(52)20-11-10-19(35)15-21(20)40-33(34)42/h10-11,15,17-18,22-26,33,36-38,40,52H,4-9,12-14,16H2,1-3H3,(H,39,46)(H,41,47)/t18-,22+,23+,24-,25-,26+,33-,34+/m0/s1
InChI Key NQBSPMKAIGEJBH-YMEHRBBISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H47ClN10O7
Molecular Weight 743.30 g/mol
Exact Mass 742.3317716 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -0.97
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 1

Synonyms

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RefChem:927993
CHEBI:218949
(3R,10S,13R,20S,27R,30S,32R,40S)-36-chloro-32-hydroxy-10-methyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-33(38),34,36-triene-2,9,12,19,26,29-hexone

2D Structure

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2D Structure of NW-G05

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9339 93.39%
Caco-2 - 0.8550 85.50%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.7442 74.42%
OATP2B1 inhibitior + 0.5609 56.09%
OATP1B1 inhibitior + 0.8563 85.63%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9184 91.84%
P-glycoprotein inhibitior + 0.7447 74.47%
P-glycoprotein substrate + 0.7131 71.31%
CYP3A4 substrate + 0.7045 70.45%
CYP2C9 substrate - 0.8087 80.87%
CYP2D6 substrate - 0.8346 83.46%
CYP3A4 inhibition - 0.7615 76.15%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition - 0.5359 53.59%
CYP2D6 inhibition - 0.8416 84.16%
CYP1A2 inhibition - 0.8437 84.37%
CYP2C8 inhibition + 0.4920 49.20%
CYP inhibitory promiscuity - 0.5893 58.93%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6800 68.00%
Carcinogenicity (trinary) Non-required 0.5107 51.07%
Eye corrosion - 0.9823 98.23%
Eye irritation - 0.9231 92.31%
Skin irritation - 0.7742 77.42%
Skin corrosion - 0.9265 92.65%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5587 55.87%
Micronuclear + 0.9000 90.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8387 83.87%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.6049 60.49%
Acute Oral Toxicity (c) III 0.5945 59.45%
Estrogen receptor binding + 0.7911 79.11%
Androgen receptor binding + 0.7463 74.63%
Thyroid receptor binding + 0.6187 61.87%
Glucocorticoid receptor binding + 0.6298 62.98%
Aromatase binding + 0.6610 66.10%
PPAR gamma + 0.7522 75.22%
Honey bee toxicity - 0.8229 82.29%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.6992 69.92%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.13% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.61% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.92% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.16% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.95% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.95% 96.09%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 93.89% 86.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.66% 94.45%
CHEMBL220 P22303 Acetylcholinesterase 92.98% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.97% 95.89%
CHEMBL4208 P20618 Proteasome component C5 91.73% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.19% 95.56%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 91.15% 90.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.01% 90.71%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 88.70% 90.24%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.54% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 87.89% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.97% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.89% 82.69%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.48% 95.56%
CHEMBL3384 Q16512 Protein kinase N1 86.29% 80.71%
CHEMBL2000 P03952 Plasma kallikrein 85.89% 93.92%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.97% 91.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.94% 100.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.52% 90.24%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.48% 93.03%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.37% 85.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.15% 93.00%
CHEMBL2443 P49862 Kallikrein 7 83.12% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.01% 100.00%
CHEMBL217 P14416 Dopamine D2 receptor 82.93% 95.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.42% 95.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.29% 89.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.90% 97.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.57% 93.04%
CHEMBL4072 P07858 Cathepsin B 81.02% 93.67%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.47% 86.92%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.46% 96.61%

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 57409978
LOTUS LTS0115521
wikiData Q77567199