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(4R,6E,8E,10E,12Z,20S,22Z,24Z,26E,28R)-4,20-bis[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-28-methoxy-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.114,17]tetratriaconta-1(32),6,8,10,12,14(34),16,22,24,26,30(33)-undecaene-2,18-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 e8e76793-2b1c-4d01-a29c-fdeddb3331b3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
IUPAC Name (4R,6E,8E,10E,12Z,20S,22Z,24Z,26E,28R)-4,20-bis[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-28-methoxy-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.114,17]tetratriaconta-1(32),6,8,10,12,14(34),16,22,24,26,30(33)-undecaene-2,18-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H54N2O9/c1-8-22-34(46)42(3,4)36-26-20-16-13-14-18-24-31(50-7)28-39-45-33(30-52-39)41(49)54-37(43(5,6)35(47)23-9-2)25-19-15-11-10-12-17-21-27-38-44-32(29-51-38)40(48)53-36/h8-24,27,29-31,34-37,46-47H,25-26,28H2,1-7H3/b11-10+,14-13-,17-12+,19-15+,20-16-,22-8+,23-9+,24-18+,27-21-/t31-,34-,35-,36-,37+/m0/s1
InChI Key CWYVPSTWFSZHBY-WEPQPSDTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H54N2O9
Molecular Weight 742.90 g/mol
Exact Mass 742.38293130 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 9.70
Atomic LogP (AlogP) 8.04
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4R,6E,8E,10E,12Z,20S,22Z,24Z,26E,28R)-4,20-bis[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-28-methoxy-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.114,17]tetratriaconta-1(32),6,8,10,12,14(34),16,22,24,26,30(33)-undecaene-2,18-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8915 89.15%
Caco-2 - 0.8502 85.02%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5986 59.86%
OATP2B1 inhibitior + 0.8556 85.56%
OATP1B1 inhibitior + 0.8687 86.87%
OATP1B3 inhibitior + 0.9282 92.82%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9864 98.64%
P-glycoprotein inhibitior + 0.8177 81.77%
P-glycoprotein substrate + 0.5751 57.51%
CYP3A4 substrate + 0.6634 66.34%
CYP2C9 substrate - 0.8050 80.50%
CYP2D6 substrate - 0.8616 86.16%
CYP3A4 inhibition - 0.9667 96.67%
CYP2C9 inhibition - 0.8687 86.87%
CYP2C19 inhibition - 0.8933 89.33%
CYP2D6 inhibition - 0.9281 92.81%
CYP1A2 inhibition - 0.8755 87.55%
CYP2C8 inhibition + 0.5724 57.24%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5084 50.84%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9088 90.88%
Skin irritation - 0.7988 79.88%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8612 86.12%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5803 58.03%
skin sensitisation - 0.8518 85.18%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.6626 66.26%
Acute Oral Toxicity (c) III 0.5188 51.88%
Estrogen receptor binding + 0.8236 82.36%
Androgen receptor binding + 0.6703 67.03%
Thyroid receptor binding + 0.6866 68.66%
Glucocorticoid receptor binding + 0.7593 75.93%
Aromatase binding + 0.5625 56.25%
PPAR gamma + 0.7625 76.25%
Honey bee toxicity - 0.7211 72.11%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity - 0.4302 43.02%

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 95.03% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.37% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.94% 85.14%
CHEMBL2581 P07339 Cathepsin D 91.27% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.57% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.09% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 87.84% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.70% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.61% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.49% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.30% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.61% 93.03%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.46% 100.00%
CHEMBL2039 P27338 Monoamine oxidase B 85.33% 92.51%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.06% 97.25%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 85.02% 93.65%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.23% 97.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.46% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.01% 92.62%
CHEMBL4296013 Q5VWK5 Interleukin-23 receptor 80.82% 88.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.05% 97.14%

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 163190860
LOTUS LTS0046409
wikiData Q104971687