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15-Ethyl-1,16,22,24,26,28-hexahydroxy-12-(5-hydroxy-4-methylhex-2-en-2-yl)-17,19,21,27,33-pentamethyl-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,20-diene-2,3,10-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 92b4adb4-caa9-431d-b3d3-50a1fe404a5f
Taxonomy Phenylpropanoids and polyketides > Macrolide lactams
IUPAC Name 15-ethyl-1,16,22,24,26,28-hexahydroxy-12-(5-hydroxy-4-methylhex-2-en-2-yl)-17,19,21,27,33-pentamethyl-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,20-diene-2,3,10-trione
SMILES (Canonical) CCC1=CCC(OC(=O)C2CCCCN2C(=O)C(=O)C3(C(CCC(O3)CC(C(C(CC(CC(C(=CC(CC(C1O)C)C)C)O)O)O)C)O)C)O)C(=CC(C)C(C)O)C
SMILES (Isomeric) CCC1=CCC(OC(=O)C2CCCCN2C(=O)C(=O)C3(C(CCC(O3)CC(C(C(CC(CC(C(=CC(CC(C1O)C)C)C)O)O)O)C)O)C)O)C(=CC(C)C(C)O)C
InChI InChI=1S/C45H75NO12/c1-10-33-15-17-40(28(5)21-26(3)32(9)47)57-44(55)36-13-11-12-18-46(36)43(54)42(53)45(56)30(7)14-16-35(58-45)24-39(51)31(8)38(50)23-34(48)22-37(49)27(4)19-25(2)20-29(6)41(33)52/h15,19,21,25-26,29-32,34-41,47-52,56H,10-14,16-18,20,22-24H2,1-9H3
InChI Key DGKUOWHAUIWQTM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H75NO12
Molecular Weight 822.10 g/mol
Exact Mass 821.52892683 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.27
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15-Ethyl-1,16,22,24,26,28-hexahydroxy-12-(5-hydroxy-4-methylhex-2-en-2-yl)-17,19,21,27,33-pentamethyl-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,20-diene-2,3,10-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5588 55.88%
Caco-2 - 0.8589 85.89%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5839 58.39%
OATP2B1 inhibitior - 0.8621 86.21%
OATP1B1 inhibitior + 0.8331 83.31%
OATP1B3 inhibitior + 0.9166 91.66%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9486 94.86%
P-glycoprotein inhibitior + 0.7522 75.22%
P-glycoprotein substrate + 0.8342 83.42%
CYP3A4 substrate + 0.7282 72.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8793 87.93%
CYP3A4 inhibition - 0.9005 90.05%
CYP2C9 inhibition - 0.9005 90.05%
CYP2C19 inhibition - 0.8426 84.26%
CYP2D6 inhibition - 0.9423 94.23%
CYP1A2 inhibition - 0.8793 87.93%
CYP2C8 inhibition + 0.7043 70.43%
CYP inhibitory promiscuity - 0.9553 95.53%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4741 47.41%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9122 91.22%
Skin irritation - 0.7390 73.90%
Skin corrosion - 0.9277 92.77%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3713 37.13%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.7159 71.59%
skin sensitisation - 0.8635 86.35%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7280 72.80%
Acute Oral Toxicity (c) III 0.6416 64.16%
Estrogen receptor binding + 0.8247 82.47%
Androgen receptor binding + 0.7406 74.06%
Thyroid receptor binding + 0.5424 54.24%
Glucocorticoid receptor binding + 0.7630 76.30%
Aromatase binding + 0.5972 59.72%
PPAR gamma + 0.7911 79.11%
Honey bee toxicity - 0.6813 68.13%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8544 85.44%

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
CHEMBL2581 P07339 Cathepsin D 98.02% 98.95%
CHEMBL1902 P62942 FK506-binding protein 1A 96.97% 97.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.09% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 94.83% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.84% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.55% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.44% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.11% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.06% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.68% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.18% 97.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.17% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.27% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.51% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.57% 85.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.84% 96.90%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.73% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.80% 91.11%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.19% 98.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.96% 97.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.85% 97.14%
CHEMBL226 P30542 Adenosine A1 receptor 80.77% 95.93%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.32% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.25% 97.25%

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 73999422
LOTUS LTS0087967
wikiData Q103818367