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N-[(E)-11-[(13E,24E)-16-Hydroxy-10-methoxy-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]-4,10-dimethoxy-3,5,9-trimethyl-6-oxoundec-1-enyl]-N-methylformamide

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 1b574d0b-190c-4bc8-b822-2fe310686c01
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name N-[(E)-11-[(13E,24E)-16-hydroxy-10-methoxy-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]-4,10-dimethoxy-3,5,9-trimethyl-6-oxoundec-1-enyl]-N-methylformamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H62N4O12/c1-27-13-10-11-16-40-46-34(24-58-40)44-48-35(25-60-44)45-47-33(23-59-45)43(57-9)31(5)36(52)15-12-14-32(51)21-41(54)61-39(27)22-38(55-7)28(2)17-18-37(53)30(4)42(56-8)29(3)19-20-49(6)26-50/h11-12,15-16,19-20,23-32,38-39,42-43,51H,10,13-14,17-18,21-22H2,1-9H3/b15-12+,16-11+,20-19+
InChI Key XGTLKZLKDQCQIQ-NMCGAEPHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H62N4O12
Molecular Weight 851.00 g/mol
Exact Mass 850.43642343 g/mol
Topological Polar Surface Area (TPSA) 207.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 7.21
H-Bond Acceptor 15
H-Bond Donor 1
Rotatable Bonds 15

Synonyms

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N-[(E)-11-[(13E,24E)-16-Hydroxy-10-methoxy-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]-4,10-dimethoxy-3,5,9-trimethyl-6-oxoundec-1-enyl]-N-methylformamide

2D Structure

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2D Structure of N-[(E)-11-[(13E,24E)-16-Hydroxy-10-methoxy-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]-4,10-dimethoxy-3,5,9-trimethyl-6-oxoundec-1-enyl]-N-methylformamide

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 - 0.8570 85.70%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4160 41.60%
OATP2B1 inhibitior - 0.5766 57.66%
OATP1B1 inhibitior + 0.8147 81.47%
OATP1B3 inhibitior + 0.9120 91.20%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7572 75.72%
BSEP inhibitior + 0.9884 98.84%
P-glycoprotein inhibitior + 0.7731 77.31%
P-glycoprotein substrate + 0.7856 78.56%
CYP3A4 substrate + 0.7278 72.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8799 87.99%
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 + 0.7710 77.10%
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 - 0.9078 90.78%
Skin irritation - 0.7824 78.24%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7947 79.47%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5574 55.74%
skin sensitisation - 0.8794 87.94%
Respiratory toxicity + 0.7556 75.56%
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 + 0.8192 81.92%
Androgen receptor binding + 0.7533 75.33%
Thyroid receptor binding + 0.6368 63.68%
Glucocorticoid receptor binding + 0.7953 79.53%
Aromatase binding + 0.6266 62.66%
PPAR gamma + 0.8019 80.19%
Honey bee toxicity - 0.6532 65.32%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5300 53.00%
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 98.22% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.05% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.80% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.81% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.97% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.24% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.60% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.24% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.11% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.85% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.75% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.28% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.97% 93.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.93% 93.10%
CHEMBL340 P08684 Cytochrome P450 3A4 82.74% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.34% 92.62%
CHEMBL226 P30542 Adenosine A1 receptor 82.22% 95.93%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.90% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.43% 90.71%

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 10350602
LOTUS LTS0024166
wikiData Q105327803