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Normaytancyprine

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 3e56132c-4b6d-4f3e-b5ab-0517efbf0851
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(2,3-dimethylcyclopropanecarbonyl)-methylamino]propanoate
SMILES (Canonical) CC1C(C1C(=O)N(C)C(C)C(=O)OC2CC(=O)NC3=C(C(=CC(=C3)CC(=CC=CC(C4(CC(C(C5C2(O5)C)C)OC(=O)N4)O)OC)C)OC)Cl)C
SMILES (Isomeric) C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)NC(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)C5C(C5C)C)\C)OC)(NC(=O)O2)O
InChI InChI=1S/C37H50ClN3O10/c1-18-11-10-12-27(48-9)37(46)17-26(49-35(45)40-37)21(4)32-36(6,51-32)28(50-34(44)22(5)41(7)33(43)30-19(2)20(30)3)16-29(42)39-24-14-23(13-18)15-25(47-8)31(24)38/h10-12,14-15,19-22,26-28,30,32,46H,13,16-17H2,1-9H3,(H,39,42)(H,40,45)/b12-10+,18-11+/t19?,20?,21-,22+,26+,27-,28+,30?,32+,36+,37+/m1/s1
InChI Key QUJBQBQAIZQWIV-UZTPMTCISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H50ClN3O10
Molecular Weight 732.30 g/mol
Exact Mass 731.3184725 g/mol
Topological Polar Surface Area (TPSA) 165.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 4.39
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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CHEMBL447165

2D Structure

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2D Structure of Normaytancyprine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9351 93.51%
Caco-2 - 0.8406 84.06%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.5064 50.64%
OATP2B1 inhibitior + 0.5762 57.62%
OATP1B1 inhibitior + 0.8350 83.50%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9917 99.17%
P-glycoprotein inhibitior + 0.7919 79.19%
P-glycoprotein substrate + 0.7713 77.13%
CYP3A4 substrate + 0.7394 73.94%
CYP2C9 substrate - 0.7923 79.23%
CYP2D6 substrate - 0.8516 85.16%
CYP3A4 inhibition - 0.9412 94.12%
CYP2C9 inhibition - 0.8829 88.29%
CYP2C19 inhibition - 0.8789 87.89%
CYP2D6 inhibition - 0.9118 91.18%
CYP1A2 inhibition - 0.8890 88.90%
CYP2C8 inhibition + 0.6847 68.47%
CYP inhibitory promiscuity - 0.7820 78.20%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7219 72.19%
Carcinogenicity (trinary) Danger 0.4504 45.04%
Eye corrosion - 0.9820 98.20%
Eye irritation - 0.9213 92.13%
Skin irritation - 0.7655 76.55%
Skin corrosion - 0.9193 91.93%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6902 69.02%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8389 83.89%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7276 72.76%
Acute Oral Toxicity (c) III 0.5696 56.96%
Estrogen receptor binding + 0.8366 83.66%
Androgen receptor binding + 0.7641 76.41%
Thyroid receptor binding + 0.6322 63.22%
Glucocorticoid receptor binding + 0.8013 80.13%
Aromatase binding + 0.6884 68.84%
PPAR gamma + 0.7888 78.88%
Honey bee toxicity - 0.5755 57.55%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9782 97.82%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.87% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.87% 91.11%
CHEMBL261 P00915 Carbonic anhydrase I 96.82% 96.76%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.69% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.72% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.36% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 93.76% 91.19%
CHEMBL4040 P28482 MAP kinase ERK2 93.30% 83.82%
CHEMBL1937 Q92769 Histone deacetylase 2 93.16% 94.75%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.55% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 92.12% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.20% 97.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.87% 96.21%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.04% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.03% 86.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.21% 94.80%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.97% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.50% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.84% 97.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.21% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.97% 96.77%
CHEMBL2581 P07339 Cathepsin D 81.27% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.13% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.82% 91.03%

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.
Gymnosporia buchananii
Putterlickia verrucosa

Cross-Links

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PubChem 44559322
NPASS NPC274268
LOTUS LTS0110199
wikiData Q104394499