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(5,18,20-Trihydroxy-14-methoxy-6,10,15,17,19,26-hexamethyl-2,9,24,27,31-pentaoxo-11,30,32-trioxa-28-azahexacyclo[24.3.1.14,29.17,10.03,8.021,23]dotriaconta-1(29),3,5,7,12-pentaen-16-yl) acetate

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 7cab438c-5e09-413b-867d-c74f3ed88907
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (5,18,20-trihydroxy-14-methoxy-6,10,15,17,19,26-hexamethyl-2,9,24,27,31-pentaoxo-11,30,32-trioxa-28-azahexacyclo[24.3.1.14,29.17,10.03,8.021,23]dotriaconta-1(29),3,5,7,12-pentaen-16-yl) acetate
SMILES (Canonical) CC1C(C=COC2(C(=O)C3=C(O2)C(=C(C4=C3C(=O)C5=C(C4=O)NC(=O)C(O5)(CC(=O)C6CC6C(C(C(C(C1OC(=O)C)C)O)C)O)C)O)C)C)OC
SMILES (Isomeric) CC1C(C=COC2(C(=O)C3=C(O2)C(=C(C4=C3C(=O)C5=C(C4=O)NC(=O)C(O5)(CC(=O)C6CC6C(C(C(C(C1OC(=O)C)C)O)C)O)C)O)C)C)OC
InChI InChI=1S/C37H43NO14/c1-13-21(48-8)9-10-49-37(7)34(46)24-22-23(28(43)16(4)32(24)52-37)29(44)25-33(30(22)45)51-36(6,35(47)38-25)12-20(40)18-11-19(18)27(42)14(2)26(41)15(3)31(13)50-17(5)39/h9-10,13-15,18-19,21,26-27,31,41-43H,11-12H2,1-8H3,(H,38,47)
InChI Key JZQRRNJKVINLDK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H43NO14
Molecular Weight 725.70 g/mol
Exact Mass 725.26835505 g/mol
Topological Polar Surface Area (TPSA) 221.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.20
H-Bond Acceptor 14
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5,18,20-Trihydroxy-14-methoxy-6,10,15,17,19,26-hexamethyl-2,9,24,27,31-pentaoxo-11,30,32-trioxa-28-azahexacyclo[24.3.1.14,29.17,10.03,8.021,23]dotriaconta-1(29),3,5,7,12-pentaen-16-yl) acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9055 90.55%
Caco-2 - 0.8520 85.20%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5958 59.58%
OATP2B1 inhibitior - 0.6863 68.63%
OATP1B1 inhibitior + 0.7816 78.16%
OATP1B3 inhibitior + 0.9211 92.11%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9283 92.83%
P-glycoprotein inhibitior + 0.7153 71.53%
P-glycoprotein substrate + 0.7309 73.09%
CYP3A4 substrate + 0.7137 71.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8864 88.64%
CYP3A4 inhibition - 0.7278 72.78%
CYP2C9 inhibition - 0.7342 73.42%
CYP2C19 inhibition - 0.7381 73.81%
CYP2D6 inhibition - 0.9093 90.93%
CYP1A2 inhibition - 0.7554 75.54%
CYP2C8 inhibition + 0.7130 71.30%
CYP inhibitory promiscuity + 0.5502 55.02%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.4795 47.95%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9170 91.70%
Skin irritation - 0.7712 77.12%
Skin corrosion - 0.9298 92.98%
Ames mutagenesis - 0.5440 54.40%
Human Ether-a-go-go-Related Gene inhibition - 0.4068 40.68%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8342 83.42%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6158 61.58%
Acute Oral Toxicity (c) III 0.4692 46.92%
Estrogen receptor binding + 0.8115 81.15%
Androgen receptor binding + 0.7440 74.40%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7681 76.81%
Aromatase binding + 0.7353 73.53%
PPAR gamma + 0.7735 77.35%
Honey bee toxicity - 0.6799 67.99%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9528 95.28%

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 99.17% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.11% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.72% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.23% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.47% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.19% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.41% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.07% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.85% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.53% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 87.04% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.70% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.56% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.37% 97.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.42% 97.21%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.79% 93.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.19% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 81.16% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.16% 91.07%

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 162814985
LOTUS LTS0252027
wikiData Q104170032