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(9R,10E,13S,18S,25R)-9-ethyl-4,25-dihydroxy-3,16-dimethyl-13-(2-methylpropyl)-14-oxa-20-azatetracyclo[16.6.1.05,24.021,25]pentacosa-1(24),2,4,10,16,21-hexaene-6,15,19,23-tetrone

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 ce76b885-ada9-47ec-ab39-0f49cdceed33
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (9R,10E,13S,18S,25R)-9-ethyl-4,25-dihydroxy-3,16-dimethyl-13-(2-methylpropyl)-14-oxa-20-azatetracyclo[16.6.1.05,24.021,25]pentacosa-1(24),2,4,10,16,21-hexaene-6,15,19,23-tetrone
SMILES (Canonical) CCC1CCC(=O)C2=C(C(=CC3=C2C(=O)C=C4C3(C(C=C(C(=O)OC(CC=C1)CC(C)C)C)C(=O)N4)O)C)O
SMILES (Isomeric) CC[C@@H]\1CCC(=O)C2=C(C(=CC3=C2C(=O)C=C4[C@]3([C@H](C=C(C(=O)O[C@H](C/C=C1)CC(C)C)C)C(=O)N4)O)C)O
InChI InChI=1S/C31H37NO7/c1-6-19-8-7-9-20(12-16(2)3)39-30(37)18(5)14-22-29(36)32-25-15-24(34)26-21(31(22,25)38)13-17(4)28(35)27(26)23(33)11-10-19/h7-8,13-16,19-20,22,35,38H,6,9-12H2,1-5H3,(H,32,36)/b8-7+,18-14?/t19-,20+,22+,31-/m0/s1
InChI Key XVZBBQXWAQFOEC-AQXYCBTBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H37NO7
Molecular Weight 535.60 g/mol
Exact Mass 535.25700252 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.57
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (9R,10E,13S,18S,25R)-9-ethyl-4,25-dihydroxy-3,16-dimethyl-13-(2-methylpropyl)-14-oxa-20-azatetracyclo[16.6.1.05,24.021,25]pentacosa-1(24),2,4,10,16,21-hexaene-6,15,19,23-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9594 95.94%
Caco-2 - 0.7903 79.03%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7025 70.25%
OATP2B1 inhibitior - 0.8602 86.02%
OATP1B1 inhibitior + 0.7740 77.40%
OATP1B3 inhibitior + 0.9201 92.01%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6822 68.22%
BSEP inhibitior + 0.9425 94.25%
P-glycoprotein inhibitior + 0.7954 79.54%
P-glycoprotein substrate + 0.6691 66.91%
CYP3A4 substrate + 0.6802 68.02%
CYP2C9 substrate - 0.7985 79.85%
CYP2D6 substrate - 0.8909 89.09%
CYP3A4 inhibition + 0.5498 54.98%
CYP2C9 inhibition - 0.6943 69.43%
CYP2C19 inhibition - 0.6639 66.39%
CYP2D6 inhibition - 0.8921 89.21%
CYP1A2 inhibition - 0.6299 62.99%
CYP2C8 inhibition + 0.6622 66.22%
CYP inhibitory promiscuity + 0.5970 59.70%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4621 46.21%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9350 93.50%
Skin irritation - 0.7436 74.36%
Skin corrosion - 0.9197 91.97%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4917 49.17%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.6533 65.33%
skin sensitisation - 0.8103 81.03%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7723 77.23%
Acute Oral Toxicity (c) III 0.5654 56.54%
Estrogen receptor binding + 0.7933 79.33%
Androgen receptor binding + 0.6735 67.35%
Thyroid receptor binding - 0.5392 53.92%
Glucocorticoid receptor binding + 0.8365 83.65%
Aromatase binding + 0.6863 68.63%
PPAR gamma + 0.7653 76.53%
Honey bee toxicity - 0.7967 79.67%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9961 99.61%

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 99.28% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.17% 98.95%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 92.42% 85.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.30% 96.47%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.89% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.32% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.17% 93.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.03% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.95% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.30% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.14% 99.23%
CHEMBL4530 P00488 Coagulation factor XIII 87.91% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.20% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.84% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.80% 95.89%
CHEMBL4581 P52732 Kinesin-like protein 1 85.71% 93.18%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.69% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.68% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.55% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.32% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.13% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 84.77% 94.75%
CHEMBL4208 P20618 Proteasome component C5 83.53% 90.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.31% 90.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.87% 94.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.80% 93.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.34% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.60% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.92% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.54% 92.62%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.11% 93.04%

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 163186065
LOTUS LTS0113111
wikiData Q105343272