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(3Z,5E,15E,24Z)-18-hydroxy-9-methoxy-3,6,19,24-tetramethyl-20-[(Z)-3-methylbut-1-enyl]-7-methylidene-21,26-dioxa-16-azabicyclo[13.10.3]octacosa-3,5,15(28),24-tetraene-17,22,27-trione

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 04572e24-6c23-47dc-892f-96f4911f5da1
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (3Z,5E,15E,24Z)-18-hydroxy-9-methoxy-3,6,19,24-tetramethyl-20-[(Z)-3-methylbut-1-enyl]-7-methylidene-21,26-dioxa-16-azabicyclo[13.10.3]octacosa-3,5,15(28),24-tetraene-17,22,27-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H53NO7/c1-23(2)14-17-32-28(7)35(40)36(41)37-29-12-10-9-11-13-30(42-8)21-27(6)26(5)16-15-24(3)18-31(43-34(39)22-29)19-25(4)20-33(38)44-32/h14-17,19,22-23,28,30-32,35,40H,6,9-13,18,20-21H2,1-5,7-8H3,(H,37,41)/b17-14-,24-15-,25-19-,26-16+,29-22+
InChI Key DPIUYTPGQBRNHI-BZNPNMSNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H53NO7
Molecular Weight 611.80 g/mol
Exact Mass 611.38220303 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 6.58
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3Z,5E,15E,24Z)-18-hydroxy-9-methoxy-3,6,19,24-tetramethyl-20-[(Z)-3-methylbut-1-enyl]-7-methylidene-21,26-dioxa-16-azabicyclo[13.10.3]octacosa-3,5,15(28),24-tetraene-17,22,27-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8034 80.34%
Caco-2 - 0.7839 78.39%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6702 67.02%
OATP2B1 inhibitior - 0.5674 56.74%
OATP1B1 inhibitior + 0.8401 84.01%
OATP1B3 inhibitior + 0.9107 91.07%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8072 80.72%
BSEP inhibitior + 0.9867 98.67%
P-glycoprotein inhibitior + 0.8625 86.25%
P-glycoprotein substrate + 0.6459 64.59%
CYP3A4 substrate + 0.6993 69.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8952 89.52%
CYP3A4 inhibition - 0.7451 74.51%
CYP2C9 inhibition - 0.8251 82.51%
CYP2C19 inhibition - 0.8547 85.47%
CYP2D6 inhibition - 0.9260 92.60%
CYP1A2 inhibition - 0.8203 82.03%
CYP2C8 inhibition + 0.6723 67.23%
CYP inhibitory promiscuity - 0.9778 97.78%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5006 50.06%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.9392 93.92%
Skin irritation - 0.7436 74.36%
Skin corrosion - 0.9279 92.79%
Ames mutagenesis - 0.6954 69.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6705 67.05%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5322 53.22%
skin sensitisation - 0.8442 84.42%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8349 83.49%
Acute Oral Toxicity (c) III 0.5735 57.35%
Estrogen receptor binding + 0.7566 75.66%
Androgen receptor binding + 0.6462 64.62%
Thyroid receptor binding + 0.5262 52.62%
Glucocorticoid receptor binding + 0.8433 84.33%
Aromatase binding + 0.6461 64.61%
PPAR gamma + 0.7120 71.20%
Honey bee toxicity - 0.6608 66.08%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8693 86.93%

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 98.54% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.92% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.71% 95.56%
CHEMBL2581 P07339 Cathepsin D 96.01% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.46% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.83% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.69% 97.09%
CHEMBL4072 P07858 Cathepsin B 92.11% 93.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.00% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 91.00% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.80% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.97% 90.71%
CHEMBL1902 P62942 FK506-binding protein 1A 88.34% 97.05%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.19% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.96% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.36% 99.23%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.62% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.49% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.68% 91.19%
CHEMBL325 Q13547 Histone deacetylase 1 85.09% 95.92%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.23% 86.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.19% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.47% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.44% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.29% 94.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.09% 93.40%
CHEMBL2535 P11166 Glucose transporter 81.57% 98.75%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.38% 92.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.08% 100.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.03% 83.00%

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 119080541
LOTUS LTS0261020
wikiData Q104986524