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19-Buta-1,3-dienyl-15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

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 afc24eae-bb84-4862-819e-db627398e102
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 19-buta-1,3-dienyl-15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILES (Canonical) CC1C(CCCC(OC(=O)CC2C3C=CC4CC(CC4C3C=C2C1=O)OC5C(C(C(C(O5)C)OC)OC)OC)C=CC=C)OC6CCC(C(O6)C)N(C)C
SMILES (Isomeric) CC1C(CCCC(OC(=O)CC2C3C=CC4CC(CC4C3C=C2C1=O)OC5C(C(C(C(O5)C)OC)OC)OC)C=CC=C)OC6CCC(C(O6)C)N(C)C
InChI InChI=1S/C43H65NO10/c1-10-11-13-28-14-12-15-36(54-38-19-18-35(44(5)6)25(3)50-38)24(2)39(46)34-22-32-30(33(34)23-37(45)52-28)17-16-27-20-29(21-31(27)32)53-43-42(49-9)41(48-8)40(47-7)26(4)51-43/h10-11,13,16-17,22,24-33,35-36,38,40-43H,1,12,14-15,18-21,23H2,2-9H3
InChI Key FXJMXSKBOZLGEQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H65NO10
Molecular Weight 756.00 g/mol
Exact Mass 755.46084727 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.82
H-Bond Acceptor 11
H-Bond Donor 0
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 19-Buta-1,3-dienyl-15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9390 93.90%
Caco-2 - 0.8354 83.54%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5496 54.96%
OATP2B1 inhibitior - 0.7208 72.08%
OATP1B1 inhibitior + 0.8055 80.55%
OATP1B3 inhibitior + 0.8980 89.80%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9906 99.06%
P-glycoprotein inhibitior + 0.8019 80.19%
P-glycoprotein substrate + 0.7189 71.89%
CYP3A4 substrate + 0.7341 73.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8685 86.85%
CYP3A4 inhibition + 0.5163 51.63%
CYP2C9 inhibition - 0.8765 87.65%
CYP2C19 inhibition - 0.8331 83.31%
CYP2D6 inhibition - 0.8657 86.57%
CYP1A2 inhibition - 0.6828 68.28%
CYP2C8 inhibition + 0.6666 66.66%
CYP inhibitory promiscuity - 0.8628 86.28%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.4903 49.03%
Eye corrosion - 0.9795 97.95%
Eye irritation - 0.9192 91.92%
Skin irritation - 0.7324 73.24%
Skin corrosion - 0.9121 91.21%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8667 86.67%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.6003 60.03%
skin sensitisation - 0.8330 83.30%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.4558 45.58%
Acute Oral Toxicity (c) III 0.6049 60.49%
Estrogen receptor binding + 0.7860 78.60%
Androgen receptor binding + 0.6936 69.36%
Thyroid receptor binding - 0.5475 54.75%
Glucocorticoid receptor binding + 0.7065 70.65%
Aromatase binding + 0.5684 56.84%
PPAR gamma + 0.7351 73.51%
Honey bee toxicity + 0.8817 88.17%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.8400 84.00%
Fish aquatic toxicity + 0.9435 94.35%

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 95.78% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.73% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.16% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 91.42% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.04% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.85% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.92% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.87% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.46% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.99% 89.00%
CHEMBL1902 P62942 FK506-binding protein 1A 87.87% 97.05%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.49% 83.00%
CHEMBL3974 P25116 Proteinase-activated receptor 1 87.00% 97.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.51% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 85.15% 94.75%
CHEMBL261 P00915 Carbonic anhydrase I 84.42% 96.76%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.22% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.96% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.78% 100.00%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 82.34% 91.43%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.25% 99.17%

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 162876608
LOTUS LTS0004057
wikiData Q105003971