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(1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-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 efb82d77-5376-4353-948c-6ce3f92023cc
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-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) CCC=CC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)N(C)C
SMILES (Isomeric) CC/C=C/[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@@H](O6)C)N(C)C
InChI InChI=1S/C43H67NO10/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/h11,13,16-17,22,24-33,35-36,38,40-43H,10,12,14-15,18-21,23H2,1-9H3/b13-11+/t24-,25+,26+,27-,28+,29-,30-,31-,32-,33+,35+,36+,38+,40+,41-,42-,43+/m1/s1
InChI Key PSZVHARKADLXMU-JBLNIFBKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C43H67NO10
Molecular Weight 758.00 g/mol
Exact Mass 757.47649733 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 6.04
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 (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-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 + 0.9646 96.46%
Caco-2 - 0.8175 81.75%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5601 56.01%
OATP2B1 inhibitior - 0.8548 85.48%
OATP1B1 inhibitior + 0.7934 79.34%
OATP1B3 inhibitior + 0.9221 92.21%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9954 99.54%
P-glycoprotein inhibitior + 0.8112 81.12%
P-glycoprotein substrate + 0.7514 75.14%
CYP3A4 substrate + 0.7252 72.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8685 86.85%
CYP3A4 inhibition - 0.5377 53.77%
CYP2C9 inhibition - 0.8709 87.09%
CYP2C19 inhibition - 0.8265 82.65%
CYP2D6 inhibition - 0.8263 82.63%
CYP1A2 inhibition - 0.7407 74.07%
CYP2C8 inhibition + 0.6648 66.48%
CYP inhibitory promiscuity - 0.6924 69.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4849 48.49%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9191 91.91%
Skin irritation - 0.7459 74.59%
Skin corrosion - 0.9165 91.65%
Ames mutagenesis - 0.5954 59.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8423 84.23%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8503 85.03%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7812 78.12%
Acute Oral Toxicity (c) III 0.6423 64.23%
Estrogen receptor binding + 0.8005 80.05%
Androgen receptor binding + 0.6936 69.36%
Thyroid receptor binding - 0.5411 54.11%
Glucocorticoid receptor binding + 0.7292 72.92%
Aromatase binding + 0.5852 58.52%
PPAR gamma + 0.7162 71.62%
Honey bee toxicity + 0.8965 89.65%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.8300 83.00%
Fish aquatic toxicity + 0.9250 92.50%

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
CHEMBL3137262 O60341 LSD1/CoREST complex 95.72% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.21% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.11% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.48% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.09% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.34% 95.56%
CHEMBL261 P00915 Carbonic anhydrase I 89.09% 96.76%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.00% 86.33%
CHEMBL255 P29275 Adenosine A2b receptor 88.01% 98.59%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.43% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.75% 100.00%
CHEMBL3974 P25116 Proteinase-activated receptor 1 86.50% 97.78%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.42% 90.08%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.46% 89.34%
CHEMBL1937 Q92769 Histone deacetylase 2 83.61% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.59% 99.23%
CHEMBL1902 P62942 FK506-binding protein 1A 83.49% 97.05%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.82% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 82.26% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.68% 89.00%
CHEMBL5957 P21589 5'-nucleotidase 80.53% 97.78%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.44% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.29% 100.00%

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 162939791
LOTUS LTS0175065
wikiData Q105214512