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(2Z,4E,6R,8S,9Z,12S,20R,21E,23Z,25Z,28R)-12-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-28-(2-methyl-3-oxohexan-2-yl)-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaene-14,30-dione

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 28176820-ef89-4160-a024-9a575fca0a63
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
IUPAC Name (2Z,4E,6R,8S,9Z,12S,20R,21E,23Z,25Z,28R)-12-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-28-(2-methyl-3-oxohexan-2-yl)-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaene-14,30-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H54N2O10/c1-8-18-34(46)42(3,4)36-23-14-12-10-11-13-20-29(50-7)26-39-45-31(28-52-39)41(49)55-37(43(5,6)35(47)19-9-2)24-17-22-33-32(53-33)21-15-16-25-38-44-30(27-51-38)40(48)54-36/h9-17,19-22,25,27-29,32-33,35-37,47H,8,18,23-24,26H2,1-7H3/b11-10-,14-12-,19-9+,20-13+,21-15+,22-17-,25-16-/t29-,32+,33-,35-,36+,37-/m0/s1
InChI Key KOFURPHXNHQYMC-PHNLBMLQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H54N2O10
Molecular Weight 758.90 g/mol
Exact Mass 758.37784592 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 8.30
Atomic LogP (AlogP) 7.69
H-Bond Acceptor 12
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2Z,4E,6R,8S,9Z,12S,20R,21E,23Z,25Z,28R)-12-[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-28-(2-methyl-3-oxohexan-2-yl)-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaene-14,30-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9331 93.31%
Caco-2 - 0.8493 84.93%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5717 57.17%
OATP2B1 inhibitior + 0.5755 57.55%
OATP1B1 inhibitior + 0.8250 82.50%
OATP1B3 inhibitior + 0.9156 91.56%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5822 58.22%
BSEP inhibitior + 0.9874 98.74%
P-glycoprotein inhibitior + 0.8096 80.96%
P-glycoprotein substrate + 0.7413 74.13%
CYP3A4 substrate + 0.7104 71.04%
CYP2C9 substrate - 0.8127 81.27%
CYP2D6 substrate - 0.8712 87.12%
CYP3A4 inhibition - 0.6467 64.67%
CYP2C9 inhibition - 0.7340 73.40%
CYP2C19 inhibition - 0.7177 71.77%
CYP2D6 inhibition - 0.9044 90.44%
CYP1A2 inhibition - 0.7689 76.89%
CYP2C8 inhibition + 0.7408 74.08%
CYP inhibitory promiscuity - 0.8210 82.10%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5520 55.20%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9142 91.42%
Skin irritation - 0.7658 76.58%
Skin corrosion - 0.9132 91.32%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8082 80.82%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5072 50.72%
skin sensitisation - 0.8154 81.54%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5686 56.86%
Acute Oral Toxicity (c) III 0.5660 56.60%
Estrogen receptor binding + 0.8271 82.71%
Androgen receptor binding + 0.6797 67.97%
Thyroid receptor binding + 0.6716 67.16%
Glucocorticoid receptor binding + 0.7751 77.51%
Aromatase binding + 0.5584 55.84%
PPAR gamma + 0.7728 77.28%
Honey bee toxicity - 0.7229 72.29%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8452 84.52%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.80% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.72% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.62% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.46% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.40% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.84% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 94.77% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.04% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.30% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.09% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.79% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 89.48% 94.73%
CHEMBL255 P29275 Adenosine A2b receptor 85.25% 98.59%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.04% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.30% 94.00%
CHEMBL1907 P15144 Aminopeptidase N 83.95% 93.31%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.64% 85.94%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 82.56% 93.85%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.11% 97.33%
CHEMBL2039 P27338 Monoamine oxidase B 81.97% 92.51%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.64% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.82% 95.56%

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 163185958
LOTUS LTS0046176
wikiData Q105143789