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N-[(E,3R,4R,5S,6R,9S,10S)-4,6-dihydroxy-11-[(10S,11R,13E,16S,20S,21R,22S,24E)-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-trimethylundec-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 e4ef149c-24b7-441c-89b3-85458c2b567e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name N-[(E,3R,4R,5S,6R,9S,10S)-4,6-dihydroxy-11-[(10S,11R,13E,16S,20S,21R,22S,24E)-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-trimethylundec-1-enyl]-N-methylformamide
SMILES (Canonical) CC1C(CC=CC2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)C(C(C(=O)C=CCC(CC(=O)OC1CC(C(C)CCC(C(C)C(C(C)C=CN(C)C=O)O)O)OC)O)C)OC)OC
SMILES (Isomeric) C[C@@H]1[C@H](C/C=C/C2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)[C@H]([C@H](C(=O)/C=C/C[C@@H](CC(=O)O[C@H]1C[C@@H]([C@@H](C)CC[C@H]([C@H](C)[C@@H]([C@H](C)/C=C/N(C)C=O)O)O)OC)O)C)OC)OC
InChI InChI=1S/C45H64N4O13/c1-26(16-17-36(53)28(3)42(55)27(2)18-19-49(6)25-50)38(57-8)21-39-30(5)37(56-7)14-11-15-40-46-33(23-59-40)44-48-34(24-61-44)45-47-32(22-60-45)43(58-9)29(4)35(52)13-10-12-31(51)20-41(54)62-39/h10-11,13,15,18-19,22-31,36-39,42-43,51,53,55H,12,14,16-17,20-21H2,1-9H3/b13-10+,15-11+,19-18+/t26-,27+,28-,29-,30+,31-,36+,37-,38-,39-,42+,43-/m0/s1
InChI Key LDFWGSQPHWVAFZ-HEZJTTOASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H64N4O13
Molecular Weight 869.00 g/mol
Exact Mass 868.44698811 g/mol
Topological Polar Surface Area (TPSA) 230.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 5.97
H-Bond Acceptor 16
H-Bond Donor 3
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[(E,3R,4R,5S,6R,9S,10S)-4,6-dihydroxy-11-[(10S,11R,13E,16S,20S,21R,22S,24E)-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-trimethylundec-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 + 0.5856 58.56%
Caco-2 - 0.8629 86.29%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4879 48.79%
OATP2B1 inhibitior - 0.5807 58.07%
OATP1B1 inhibitior + 0.8088 80.88%
OATP1B3 inhibitior + 0.9034 90.34%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior + 0.9894 98.94%
P-glycoprotein inhibitior + 0.7644 76.44%
P-glycoprotein substrate + 0.7959 79.59%
CYP3A4 substrate + 0.7245 72.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8799 87.99%
CYP3A4 inhibition - 0.6032 60.32%
CYP2C9 inhibition - 0.8684 86.84%
CYP2C19 inhibition - 0.8340 83.40%
CYP2D6 inhibition - 0.9076 90.76%
CYP1A2 inhibition - 0.8014 80.14%
CYP2C8 inhibition + 0.6948 69.48%
CYP inhibitory promiscuity - 0.8416 84.16%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5636 56.36%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9079 90.79%
Skin irritation - 0.7809 78.09%
Skin corrosion - 0.9326 93.26%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8067 80.67%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.6307 63.07%
skin sensitisation - 0.8807 88.07%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6585 65.85%
Acute Oral Toxicity (c) III 0.6182 61.82%
Estrogen receptor binding + 0.8008 80.08%
Androgen receptor binding + 0.7481 74.81%
Thyroid receptor binding + 0.6475 64.75%
Glucocorticoid receptor binding + 0.7923 79.23%
Aromatase binding + 0.5723 57.23%
PPAR gamma + 0.8101 81.01%
Honey bee toxicity - 0.6501 65.01%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8864 88.64%

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 98.83% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.63% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.49% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.04% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.79% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.42% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.60% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.23% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.36% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 88.24% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.83% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.81% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.75% 95.89%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.34% 93.10%
CHEMBL4015 P41597 C-C chemokine receptor type 2 82.87% 98.57%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 82.71% 87.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.30% 97.09%
CHEMBL3891 P07384 Calpain 1 80.96% 93.04%
CHEMBL3401 O75469 Pregnane X receptor 80.53% 94.73%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.21% 95.00%

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 643646
LOTUS LTS0084308
wikiData Q105150194