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N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9R,12Z,14Z,16S,17R,19R)-16,17-dihydroxy-3,5,7-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-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 fe7456db-ce94-4eb6-a273-a4f1010b6fce
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9R,12Z,14Z,16S,17R,19R)-16,17-dihydroxy-3,5,7-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H73NO13/c1-27-15-18-41(51)59-44(32(6)42(52)28(2)16-17-35(48)30(4)43(56-11)29(3)19-20-46(7)26-47)31(5)38(53-8)24-40(55-10)45(25-57-45)39(54-9)23-34-14-12-13-33(58-34)22-37(50)36(49)21-27/h12-13,15,18-21,26,28-34,36-40,42-44,49-50,52H,14,16-17,22-25H2,1-11H3/b18-15-,20-19+,27-21-/t28-,29+,30-,31-,32-,33-,34-,36-,37+,38+,39-,40-,42-,43+,44-,45-/m0/s1
InChI Key ZTRATTIWNXCURD-OVMHNELRSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C45H73NO13
Molecular Weight 836.10 g/mol
Exact Mass 835.50819138 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 4.34
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9R,12Z,14Z,16S,17R,19R)-16,17-dihydroxy-3,5,7-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-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 + 0.5574 55.74%
Caco-2 - 0.8669 86.69%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7628 76.28%
OATP2B1 inhibitior - 0.7259 72.59%
OATP1B1 inhibitior + 0.7976 79.76%
OATP1B3 inhibitior + 0.9247 92.47%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8521 85.21%
BSEP inhibitior + 0.9569 95.69%
P-glycoprotein inhibitior + 0.7697 76.97%
P-glycoprotein substrate + 0.8062 80.62%
CYP3A4 substrate + 0.7372 73.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8743 87.43%
CYP3A4 inhibition - 0.6531 65.31%
CYP2C9 inhibition - 0.7824 78.24%
CYP2C19 inhibition - 0.8184 81.84%
CYP2D6 inhibition - 0.9158 91.58%
CYP1A2 inhibition - 0.7736 77.36%
CYP2C8 inhibition + 0.7016 70.16%
CYP inhibitory promiscuity - 0.9705 97.05%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5253 52.53%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.9103 91.03%
Skin irritation - 0.7178 71.78%
Skin corrosion - 0.9250 92.50%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7875 78.75%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.8510 85.10%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7203 72.03%
Acute Oral Toxicity (c) III 0.5559 55.59%
Estrogen receptor binding + 0.7352 73.52%
Androgen receptor binding + 0.7041 70.41%
Thyroid receptor binding + 0.5869 58.69%
Glucocorticoid receptor binding + 0.7511 75.11%
Aromatase binding - 0.5081 50.81%
PPAR gamma + 0.7874 78.74%
Honey bee toxicity - 0.6315 63.15%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8699 86.99%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.12% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.61% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.01% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.08% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 94.80% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.79% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 92.64% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.28% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.84% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.64% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 89.64% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.85% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.42% 97.36%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.79% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.62% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.61% 99.23%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.40% 89.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.63% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.22% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.14% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.10% 96.00%
CHEMBL5028 O14672 ADAM10 80.87% 97.50%

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 101616636
LOTUS LTS0005205
wikiData Q104397185