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[(24E)-20-[(E)-11-[formyl(methyl)amino]-8-methoxy-2,3,7,9-tetramethyl-6-oxoundec-10-enyl]-12-hydroxy-10,22-dimethoxy-11,14,21-trimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-16-yl] carbamate

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 405c47bf-8f88-4846-a62b-6c49589b8960
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [(24E)-20-[(E)-11-[formyl(methyl)amino]-8-methoxy-2,3,7,9-tetramethyl-6-oxoundec-10-enyl]-12-hydroxy-10,22-dimethoxy-11,14,21-trimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-16-yl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H71N5O13/c1-27-19-34(65-48(49)58)22-43(57)66-41(21-30(4)28(2)15-16-38(55)31(5)44(60-10)29(3)17-18-53(8)26-54)33(7)40(59-9)13-12-14-42-50-36(24-62-42)46-52-37(25-64-46)47-51-35(23-63-47)45(61-11)32(6)39(56)20-27/h12,14,17-18,23-34,39-41,44-45,56H,13,15-16,19-22H2,1-11H3,(H2,49,58)/b14-12+,18-17+
InChI Key BNHZSVDIPAOVTC-OIEXXJIVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H71N5O13
Molecular Weight 926.10 g/mol
Exact Mass 925.50483734 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 7.82
H-Bond Acceptor 16
H-Bond Donor 2
Rotatable Bonds 16

Synonyms

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NSC-622258

2D Structure

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2D Structure of [(24E)-20-[(E)-11-[formyl(methyl)amino]-8-methoxy-2,3,7,9-tetramethyl-6-oxoundec-10-enyl]-12-hydroxy-10,22-dimethoxy-11,14,21-trimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-16-yl] carbamate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7850 78.50%
Caco-2 - 0.8610 86.10%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.4317 43.17%
OATP2B1 inhibitior - 0.7195 71.95%
OATP1B1 inhibitior + 0.8170 81.70%
OATP1B3 inhibitior + 0.9200 92.00%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7572 75.72%
BSEP inhibitior + 0.9874 98.74%
P-glycoprotein inhibitior + 0.7610 76.10%
P-glycoprotein substrate + 0.8341 83.41%
CYP3A4 substrate + 0.7368 73.68%
CYP2C9 substrate - 0.8114 81.14%
CYP2D6 substrate - 0.8635 86.35%
CYP3A4 inhibition + 0.5056 50.56%
CYP2C9 inhibition - 0.8679 86.79%
CYP2C19 inhibition - 0.8152 81.52%
CYP2D6 inhibition - 0.9012 90.12%
CYP1A2 inhibition - 0.7865 78.65%
CYP2C8 inhibition + 0.7796 77.96%
CYP inhibitory promiscuity - 0.9405 94.05%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5217 52.17%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9039 90.39%
Skin irritation - 0.7826 78.26%
Skin corrosion - 0.9290 92.90%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7503 75.03%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5608 56.08%
skin sensitisation - 0.8759 87.59%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8090 80.90%
Acute Oral Toxicity (c) III 0.5984 59.84%
Estrogen receptor binding + 0.7809 78.09%
Androgen receptor binding + 0.7567 75.67%
Thyroid receptor binding + 0.6454 64.54%
Glucocorticoid receptor binding + 0.7837 78.37%
Aromatase binding + 0.5792 57.92%
PPAR gamma + 0.7986 79.86%
Honey bee toxicity - 0.6181 61.81%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9290 92.90%

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 98.06% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.26% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.22% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.89% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.62% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 94.39% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.36% 97.09%
CHEMBL261 P00915 Carbonic anhydrase I 93.63% 96.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.23% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.43% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.34% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 88.75% 91.19%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.30% 95.00%
CHEMBL2996 Q05655 Protein kinase C delta 87.19% 97.79%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 86.78% 83.10%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.53% 96.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.92% 90.08%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.91% 93.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.06% 90.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.96% 89.34%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.66% 91.07%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.93% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.92% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.65% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.67% 93.00%
CHEMBL4015 P41597 C-C chemokine receptor type 2 80.35% 98.57%

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 5387262
LOTUS LTS0128800
wikiData Q105100897