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N-[(E,3R,4S,5R,9S,10R)-4-hydroxy-11-[(10S,11R,13Z,16R,20S,21S,22R,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-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 632d53bb-b6a3-43e1-88e4-74fd76a2d123
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name N-[(E,3R,4S,5R,9S,10R)-4-hydroxy-11-[(10S,11R,13Z,16R,20S,21S,22R,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-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(=O)C(C)C(C(C)C=CN(C)C=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)CCC(=O)[C@H](C)[C@H]([C@H](C)/C=C/N(C)C=O)O)OC)O)C)OC)OC
InChI InChI=1S/C45H62N4O13/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/h10-11,13,15,18-19,22-31,37-39,42-43,51,55H,12,14,16-17,20-21H2,1-9H3/b13-10-,15-11-,19-18+/t26-,27+,28-,29-,30-,31+,37+,38+,39-,42-,43-/m0/s1
InChI Key PNKMHEIEQKNTNH-ORJDMJQDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H62N4O13
Molecular Weight 867.00 g/mol
Exact Mass 866.43133805 g/mol
Topological Polar Surface Area (TPSA) 227.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 6.18
H-Bond Acceptor 16
H-Bond Donor 2
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,4S,5R,9S,10R)-4-hydroxy-11-[(10S,11R,13Z,16R,20S,21S,22R,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-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 - 0.8591 85.91%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4665 46.65%
OATP2B1 inhibitior - 0.5774 57.74%
OATP1B1 inhibitior + 0.8044 80.44%
OATP1B3 inhibitior + 0.9113 91.13%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior + 0.9867 98.67%
P-glycoprotein inhibitior + 0.7683 76.83%
P-glycoprotein substrate + 0.8020 80.20%
CYP3A4 substrate + 0.7300 73.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8799 87.99%
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 + 0.7397 73.97%
CYP inhibitory promiscuity - 0.8933 89.33%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5422 54.22%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9075 90.75%
Skin irritation - 0.7832 78.32%
Skin corrosion - 0.9338 93.38%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7697 76.97%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5593 55.93%
skin sensitisation - 0.8832 88.32%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.5829 58.29%
Acute Oral Toxicity (c) III 0.6335 63.35%
Estrogen receptor binding + 0.8062 80.62%
Androgen receptor binding + 0.7479 74.79%
Thyroid receptor binding + 0.6467 64.67%
Glucocorticoid receptor binding + 0.8050 80.50%
Aromatase binding + 0.5821 58.21%
PPAR gamma + 0.8061 80.61%
Honey bee toxicity - 0.6291 62.91%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5000 50.00%
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 98.76% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.21% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.08% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.33% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.05% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.96% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.08% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.88% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.79% 95.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.76% 93.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.07% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.44% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.73% 86.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.92% 95.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.21% 95.89%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 82.57% 87.67%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.23% 91.07%
CHEMBL4015 P41597 C-C chemokine receptor type 2 80.64% 98.57%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.36% 89.34%

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 163194546
LOTUS LTS0105155
wikiData Q105212014