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N-[11-(29-hydroxy-2,3,15,17,21,23-hexamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxododec-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 e4b73858-b762-4ea1-8b69-4ded72010eee
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name N-[11-(29-hydroxy-2,3,15,17,21,23-hexamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide
SMILES (Canonical) CC1C=CC(CC(C(C2C(C(=CC(=O)O2)C(C(CC(=CC=CC(=O)OC(C(C=CC(CC1OC)OC)C)C(C)C(C(C)CCC(=O)C(C)C(CC=CN(C)C=O)OC)OC)C)OC)OC)O)C)OC)OC
SMILES (Isomeric) CC1C=CC(CC(C(C2C(C(=CC(=O)O2)C(C(CC(=CC=CC(=O)OC(C(C=CC(CC1OC)OC)C)C(C)C(C(C)CCC(=O)C(C)C(CC=CN(C)C=O)OC)OC)C)OC)OC)O)C)OC)OC
InChI InChI=1S/C55H89NO15/c1-34-19-17-21-49(59)70-53(40(7)52(68-15)36(3)24-27-44(58)38(5)45(64-11)20-18-28-56(8)33-57)37(4)23-26-41(62-9)30-46(65-12)35(2)22-25-42(63-10)31-47(66-13)39(6)54-51(61)43(32-50(60)71-54)55(69-16)48(29-34)67-14/h17-19,21-23,25-26,28,32-33,35-42,45-48,51-55,61H,20,24,27,29-31H2,1-16H3
InChI Key DBLUCAWPNREVOC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H89NO15
Molecular Weight 1004.30 g/mol
Exact Mass 1003.62322113 g/mol
Topological Polar Surface Area (TPSA) 184.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 7.19
H-Bond Acceptor 15
H-Bond Donor 1
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[11-(29-hydroxy-2,3,15,17,21,23-hexamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxododec-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 + 0.7799 77.99%
Caco-2 - 0.8583 85.83%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6344 63.44%
OATP2B1 inhibitior - 0.7217 72.17%
OATP1B1 inhibitior + 0.7913 79.13%
OATP1B3 inhibitior + 0.9160 91.60%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior + 0.9893 98.93%
P-glycoprotein inhibitior + 0.7674 76.74%
P-glycoprotein substrate + 0.8129 81.29%
CYP3A4 substrate + 0.7462 74.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8905 89.05%
CYP3A4 inhibition - 0.8069 80.69%
CYP2C9 inhibition - 0.8706 87.06%
CYP2C19 inhibition - 0.8396 83.96%
CYP2D6 inhibition - 0.9136 91.36%
CYP1A2 inhibition - 0.7935 79.35%
CYP2C8 inhibition + 0.7439 74.39%
CYP inhibitory promiscuity - 0.9522 95.22%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5594 55.94%
Eye corrosion - 0.9801 98.01%
Eye irritation - 0.9046 90.46%
Skin irritation - 0.7119 71.19%
Skin corrosion - 0.9202 92.02%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7632 76.32%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8615 86.15%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7971 79.71%
Acute Oral Toxicity (c) III 0.6281 62.81%
Estrogen receptor binding + 0.7571 75.71%
Androgen receptor binding + 0.7303 73.03%
Thyroid receptor binding + 0.5950 59.50%
Glucocorticoid receptor binding + 0.7736 77.36%
Aromatase binding - 0.4831 48.31%
PPAR gamma + 0.7736 77.36%
Honey bee toxicity - 0.5623 56.23%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.7203 72.03%

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 97.37% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.43% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.14% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.45% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 91.00% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.28% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.20% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.97% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.05% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.67% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.61% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 87.41% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.07% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.56% 97.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.42% 96.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.42% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.39% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.09% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.02% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.69% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.37% 86.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.29% 85.31%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.79% 82.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.14% 96.77%
CHEMBL1871 P10275 Androgen Receptor 80.45% 96.43%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.45% 94.33%
CHEMBL221 P23219 Cyclooxygenase-1 80.03% 90.17%

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.
There are no matching plants.

Cross-Links

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PubChem 73826359
LOTUS LTS0063934
wikiData Q104974539