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(2Z,4E)-N-[(S)-[(1S,2Z,5S,8Z,10Z,14Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide

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 f9420e45-54ac-4717-9605-42f4d20a6400
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (2Z,4E)-N-[(S)-[(1S,2Z,5S,8Z,10Z,14Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H37NO6/c1-5-6-7-13-27(32)30-29(34)26-19-22(4)18-25-17-21(3)16-24(35-25)12-9-11-23(31)15-20(2)10-8-14-28(33)36-26/h5-11,13-14,18,24-26,29,34H,3,12,15-17,19H2,1-2,4H3,(H,30,32)/b6-5+,11-9-,13-7-,14-8-,20-10-,22-18-/t24-,25-,26-,29-/m0/s1
InChI Key NJZJMJVVSZTAGX-HOJJYPFVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H37NO6
Molecular Weight 495.60 g/mol
Exact Mass 495.26208790 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 4.33
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2Z,4E)-N-[(S)-[(1S,2Z,5S,8Z,10Z,14Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8332 83.32%
Caco-2 - 0.7730 77.30%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.4858 48.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8331 83.31%
OATP1B3 inhibitior + 0.9291 92.91%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9598 95.98%
P-glycoprotein inhibitior + 0.8526 85.26%
P-glycoprotein substrate - 0.8378 83.78%
CYP3A4 substrate + 0.6840 68.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8797 87.97%
CYP3A4 inhibition - 0.9390 93.90%
CYP2C9 inhibition - 0.8818 88.18%
CYP2C19 inhibition - 0.8814 88.14%
CYP2D6 inhibition - 0.9246 92.46%
CYP1A2 inhibition - 0.9122 91.22%
CYP2C8 inhibition + 0.5444 54.44%
CYP inhibitory promiscuity - 0.9845 98.45%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5882 58.82%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.9462 94.62%
Skin irritation - 0.7316 73.16%
Skin corrosion - 0.9417 94.17%
Ames mutagenesis - 0.6915 69.15%
Human Ether-a-go-go-Related Gene inhibition + 0.8733 87.33%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5988 59.88%
skin sensitisation - 0.8477 84.77%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5055 50.55%
Acute Oral Toxicity (c) III 0.5462 54.62%
Estrogen receptor binding + 0.7201 72.01%
Androgen receptor binding - 0.6122 61.22%
Thyroid receptor binding + 0.5459 54.59%
Glucocorticoid receptor binding + 0.8001 80.01%
Aromatase binding - 0.5715 57.15%
PPAR gamma + 0.6911 69.11%
Honey bee toxicity - 0.6917 69.17%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.6801 68.01%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.63% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.02% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.66% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.06% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.92% 99.23%
CHEMBL4208 P20618 Proteasome component C5 89.64% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 85.79% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.45% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.63% 91.24%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.66% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.22% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.03% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.72% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 82.68% 91.19%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 82.56% 87.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.12% 90.71%
CHEMBL2581 P07339 Cathepsin D 82.10% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.88% 99.17%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 80.88% 82.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.54% 91.07%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.25% 97.21%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.21% 80.00%

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 145712336
LOTUS LTS0148947
wikiData Q105180405