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[(E,3R,4R,5R,9S,10S)-1-[formyl(methyl)amino]-11-[(10S,11R,13E,16S,20S,21R,22S,24Z)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate

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 e5689ebe-4cc8-4060-af4f-639614b903f0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [(E,3R,4R,5R,9S,10S)-1-[formyl(methyl)amino]-11-[(10S,11R,13E,16S,20S,21R,22S,24Z)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H64N4O14/c1-27(17-18-38(56)29(3)44(64-32(6)53)28(2)19-20-51(7)26-52)40(59-9)22-41-31(5)39(58-8)15-12-16-42-48-35(24-61-42)46-50-36(25-63-46)47-49-34(23-62-47)45(60-10)30(4)37(55)14-11-13-33(54)21-43(57)65-41/h11-12,14,16,19-20,23-31,33,39-41,44-45,54H,13,15,17-18,21-22H2,1-10H3/b14-11+,16-12-,20-19+/t27-,28+,29-,30-,31+,33-,39-,40-,41-,44+,45-/m0/s1
InChI Key SZQYPBVSIIOBCT-KDFXDILMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H64N4O14
Molecular Weight 909.00 g/mol
Exact Mass 908.44190273 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 6.75
H-Bond Acceptor 17
H-Bond Donor 1
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(E,3R,4R,5R,9S,10S)-1-[formyl(methyl)amino]-11-[(10S,11R,13E,16S,20S,21R,22S,24Z)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8425 84.25%
Caco-2 - 0.8588 85.88%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4160 41.60%
OATP2B1 inhibitior + 0.5585 55.85%
OATP1B1 inhibitior + 0.8055 80.55%
OATP1B3 inhibitior + 0.9120 91.20%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7572 75.72%
BSEP inhibitior + 0.9862 98.62%
P-glycoprotein inhibitior + 0.7681 76.81%
P-glycoprotein substrate + 0.8113 81.13%
CYP3A4 substrate + 0.7318 73.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8837 88.37%
CYP3A4 inhibition - 0.6641 66.41%
CYP2C9 inhibition - 0.8779 87.79%
CYP2C19 inhibition - 0.8368 83.68%
CYP2D6 inhibition - 0.9146 91.46%
CYP1A2 inhibition - 0.8100 81.00%
CYP2C8 inhibition + 0.7595 75.95%
CYP inhibitory promiscuity - 0.9311 93.11%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5564 55.64%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9048 90.48%
Skin irritation - 0.7824 78.24%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7488 74.88%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.6253 62.53%
skin sensitisation - 0.8794 87.94%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6835 68.35%
Estrogen receptor binding + 0.7956 79.56%
Androgen receptor binding + 0.7524 75.24%
Thyroid receptor binding + 0.6474 64.74%
Glucocorticoid receptor binding + 0.8017 80.17%
Aromatase binding + 0.6192 61.92%
PPAR gamma + 0.8031 80.31%
Honey bee toxicity - 0.6391 63.91%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.8666 86.66%

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 99.23% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.68% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.45% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.42% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.20% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.53% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.38% 99.23%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.77% 93.10%
CHEMBL255 P29275 Adenosine A2b receptor 88.30% 98.59%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.04% 93.56%
CHEMBL1937 Q92769 Histone deacetylase 2 87.70% 94.75%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 87.56% 87.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.09% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.96% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.13% 90.71%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.34% 95.00%
CHEMBL4015 P41597 C-C chemokine receptor type 2 85.03% 98.57%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.80% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.25% 97.09%
CHEMBL261 P00915 Carbonic anhydrase I 82.39% 96.76%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.00% 95.89%

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 119080628
LOTUS LTS0037003
wikiData Q105264350