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(1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-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 9a2208b2-46b6-4783-9994-6e94e8f86cbe
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]-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-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)NC
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)NC
InChI InChI=1S/C42H65NO10/c1-9-10-12-27-13-11-14-35(53-37-18-17-34(43-5)24(3)49-37)23(2)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(48-8)40(47-7)39(46-6)25(4)50-42/h10,12,15-16,21,23-32,34-35,37,39-43H,9,11,13-14,17-20,22H2,1-8H3/b12-10+/t23-,24-,25+,26-,27+,28-,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1
InChI Key PLPACWPFDIMLBW-LRJYPLAYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H65NO10
Molecular Weight 744.00 g/mol
Exact Mass 743.46084727 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 5.70
H-Bond Acceptor 11
H-Bond Donor 1
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]-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-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 + 0.9806 98.06%
Caco-2 - 0.8234 82.34%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5164 51.64%
OATP2B1 inhibitior - 0.8560 85.60%
OATP1B1 inhibitior + 0.7939 79.39%
OATP1B3 inhibitior + 0.9404 94.04%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9965 99.65%
P-glycoprotein inhibitior + 0.7974 79.74%
P-glycoprotein substrate + 0.7449 74.49%
CYP3A4 substrate + 0.7188 71.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.6965 69.65%
CYP2C9 inhibition - 0.8678 86.78%
CYP2C19 inhibition - 0.8295 82.95%
CYP2D6 inhibition - 0.8569 85.69%
CYP1A2 inhibition - 0.8018 80.18%
CYP2C8 inhibition + 0.7472 74.72%
CYP inhibitory promiscuity - 0.5213 52.13%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5733 57.33%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9236 92.36%
Skin irritation - 0.7031 70.31%
Skin corrosion - 0.9245 92.45%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8394 83.94%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.5302 53.02%
skin sensitisation - 0.8636 86.36%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6240 62.40%
Acute Oral Toxicity (c) III 0.5192 51.92%
Estrogen receptor binding + 0.8188 81.88%
Androgen receptor binding + 0.7109 71.09%
Thyroid receptor binding - 0.5334 53.34%
Glucocorticoid receptor binding + 0.7602 76.02%
Aromatase binding + 0.6180 61.80%
PPAR gamma + 0.7390 73.90%
Honey bee toxicity + 0.7335 73.35%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7500 75.00%
Fish aquatic toxicity + 0.8936 89.36%

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 95.21% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.81% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.12% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.95% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.58% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.31% 97.25%
CHEMBL5957 P21589 5'-nucleotidase 88.87% 97.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.96% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.45% 86.33%
CHEMBL255 P29275 Adenosine A2b receptor 86.21% 98.59%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.62% 99.17%
CHEMBL1902 P62942 FK506-binding protein 1A 85.42% 97.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.75% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.90% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.73% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.45% 97.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.37% 89.34%
CHEMBL3974 P25116 Proteinase-activated receptor 1 82.23% 97.78%
CHEMBL5255 O00206 Toll-like receptor 4 81.78% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.98% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 80.80% 97.79%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.55% 95.83%

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 162991801
LOTUS LTS0110795
wikiData Q105211104