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N-[4,10-dimethoxy-3,5,9-trimethyl-6-oxo-11-(12,16,22-trihydroxy-10-methoxy-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-20-yl)undec-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 78e61edd-8f29-43e6-b803-f4a7d20ef478
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name N-[4,10-dimethoxy-3,5,9-trimethyl-6-oxo-11-(12,16,22-trihydroxy-10-methoxy-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-20-yl)undec-1-enyl]-N-methylformamide
SMILES (Canonical) CC1CC(CC(=O)OC(C(C(CC=CC2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)C(C(C(C1)O)C)OC)O)C)CC(C(C)CCC(=O)C(C)C(C(C)C=CN(C)C=O)OC)OC)O
SMILES (Isomeric) CC1CC(CC(=O)OC(C(C(CC=CC2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)C(C(C(C1)O)C)OC)O)C)CC(C(C)CCC(=O)C(C)C(C(C)C=CN(C)C=O)OC)OC)O
InChI InChI=1S/C46H68N4O13/c1-26-18-32(52)20-42(56)63-40(21-39(57-8)27(2)14-15-37(54)30(5)43(58-9)28(3)16-17-50(7)25-51)29(4)36(53)12-11-13-41-47-34(23-60-41)45-49-35(24-62-45)46-48-33(22-61-46)44(59-10)31(6)38(55)19-26/h11,13,16-17,22-32,36,38-40,43-44,52-53,55H,12,14-15,18-21H2,1-10H3
InChI Key QNNVYLWPDFRFNO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H68N4O13
Molecular Weight 885.00 g/mol
Exact Mass 884.47828824 g/mol
Topological Polar Surface Area (TPSA) 230.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 6.44
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-[4,10-dimethoxy-3,5,9-trimethyl-6-oxo-11-(12,16,22-trihydroxy-10-methoxy-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-20-yl)undec-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 + 0.6362 63.62%
Caco-2 - 0.8632 86.32%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4665 46.65%
OATP2B1 inhibitior - 0.7198 71.98%
OATP1B1 inhibitior + 0.8160 81.60%
OATP1B3 inhibitior + 0.9113 91.13%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior + 0.9777 97.77%
P-glycoprotein inhibitior + 0.7579 75.79%
P-glycoprotein substrate + 0.8014 80.14%
CYP3A4 substrate + 0.7230 72.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8706 87.06%
CYP3A4 inhibition - 0.5611 56.11%
CYP2C9 inhibition - 0.8769 87.69%
CYP2C19 inhibition - 0.8350 83.50%
CYP2D6 inhibition - 0.9069 90.69%
CYP1A2 inhibition - 0.8124 81.24%
CYP2C8 inhibition + 0.7485 74.85%
CYP inhibitory promiscuity - 0.8933 89.33%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5422 54.22%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9059 90.59%
Skin irritation - 0.7832 78.32%
Skin corrosion - 0.9338 93.38%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7544 75.44%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5733 57.33%
skin sensitisation - 0.8832 88.32%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.4673 46.73%
Acute Oral Toxicity (c) III 0.6335 63.35%
Estrogen receptor binding + 0.7933 79.33%
Androgen receptor binding + 0.7525 75.25%
Thyroid receptor binding + 0.6349 63.49%
Glucocorticoid receptor binding + 0.7892 78.92%
Aromatase binding + 0.5942 59.42%
PPAR gamma + 0.7989 79.89%
Honey bee toxicity - 0.6355 63.55%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.8909 89.09%

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 97.86% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.41% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.05% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.47% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 91.29% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.93% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.43% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.80% 95.56%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 87.61% 83.10%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 87.09% 87.67%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.57% 93.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.86% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.25% 90.08%
CHEMBL340 P08684 Cytochrome P450 3A4 85.23% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.85% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 84.81% 97.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.36% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.23% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.79% 90.71%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.15% 95.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.10% 91.07%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.28% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.07% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.74% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.06% 95.89%

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 162862209
LOTUS LTS0009850
wikiData Q105224569