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[(6Z,8Z,10Z,16Z)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl] (2R)-2-[[(E)-2-methylbut-2-enoyl]amino]propanoate

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 c2362d26-3818-4ff0-b28b-f0a632cd79db
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name [(6Z,8Z,10Z,16Z)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl] (2R)-2-[[(E)-2-methylbut-2-enoyl]amino]propanoate
SMILES (Canonical) CC=C(C)C(=O)NC(C)C(=O)OC1CC=CC=CC=CC(CC(=O)NC2=CC(=CC(=C2)CCC=C(C(C1C)O)C)O)OC
SMILES (Isomeric) C/C=C(\C)/C(=O)N[C@H](C)C(=O)OC1C/C=C\C=C/C=C\C(CC(=O)NC2=CC(=CC(=C2)CC/C=C(\C(C1C)O)/C)O)OC
InChI InChI=1S/C34H46N2O7/c1-7-22(2)33(40)35-25(5)34(41)43-30-17-12-10-8-9-11-16-29(42-6)21-31(38)36-27-18-26(19-28(37)20-27)15-13-14-23(3)32(39)24(30)4/h7-12,14,16,18-20,24-25,29-30,32,37,39H,13,15,17,21H2,1-6H3,(H,35,40)(H,36,38)/b9-8-,12-10-,16-11-,22-7+,23-14-/t24?,25-,29?,30?,32?/m1/s1
InChI Key AUGXWJMBIIIAAX-AXRTWXBGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H46N2O7
Molecular Weight 594.70 g/mol
Exact Mass 594.33050181 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.07
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(6Z,8Z,10Z,16Z)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl] (2R)-2-[[(E)-2-methylbut-2-enoyl]amino]propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8414 84.14%
Caco-2 - 0.7952 79.52%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6374 63.74%
OATP2B1 inhibitior - 0.5591 55.91%
OATP1B1 inhibitior + 0.8300 83.00%
OATP1B3 inhibitior + 0.9289 92.89%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior + 0.9180 91.80%
P-glycoprotein inhibitior + 0.8686 86.86%
P-glycoprotein substrate + 0.7500 75.00%
CYP3A4 substrate + 0.7210 72.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8747 87.47%
CYP3A4 inhibition - 0.8635 86.35%
CYP2C9 inhibition - 0.8135 81.35%
CYP2C19 inhibition - 0.8129 81.29%
CYP2D6 inhibition - 0.9228 92.28%
CYP1A2 inhibition - 0.8243 82.43%
CYP2C8 inhibition + 0.6973 69.73%
CYP inhibitory promiscuity - 0.8657 86.57%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9337 93.37%
Carcinogenicity (trinary) Non-required 0.6046 60.46%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9475 94.75%
Skin irritation - 0.7945 79.45%
Skin corrosion - 0.9430 94.30%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8163 81.63%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8930 89.30%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7489 74.89%
Acute Oral Toxicity (c) III 0.5985 59.85%
Estrogen receptor binding + 0.7660 76.60%
Androgen receptor binding + 0.7852 78.52%
Thyroid receptor binding + 0.5733 57.33%
Glucocorticoid receptor binding + 0.7706 77.06%
Aromatase binding - 0.5069 50.69%
PPAR gamma + 0.7325 73.25%
Honey bee toxicity - 0.6405 64.05%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity - 0.3815 38.15%

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 99.71% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.69% 94.45%
CHEMBL2581 P07339 Cathepsin D 98.66% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.35% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.86% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 90.87% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.77% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 89.24% 94.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.13% 99.15%
CHEMBL2535 P11166 Glucose transporter 88.82% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.52% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.03% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.95% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.31% 91.07%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.76% 97.21%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.35% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.46% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.82% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.11% 93.03%
CHEMBL3401 O75469 Pregnane X receptor 82.82% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.58% 96.47%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.37% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.27% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.20% 90.08%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.06% 85.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.01% 86.33%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 80.97% 97.53%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.38% 95.71%

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 101693189
LOTUS LTS0179526
wikiData Q104918917