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(1S,2R,5S,7R,9R,10S,14R,15S,19R)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-19-[(E)-prop-1-enyl]-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 c0d13773-5f1f-4f2e-8889-8e7b143563f6
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (1S,2R,5S,7R,9R,10S,14R,15S,19R)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-19-[(E)-prop-1-enyl]-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)
SMILES (Isomeric)
InChI InChI=1S/C42H65NO10/c1-10-12-27-13-11-14-35(53-37-18-17-34(43(5)6)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(48-9)40(47-8)39(46-7)25(4)50-42/h10,12,15-16,21,23-32,34-35,37,39-42H,11,13-14,17-20,22H2,1-9H3/b12-10+/t23-,24-,25+,26-,27+,28-,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1
InChI Key XAABNKARJBZYOB-LRJYPLAYSA-N
Popularity 2 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) 111.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 5.65
H-Bond Acceptor 11
H-Bond Donor 0
Rotatable Bonds 9

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)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14-methyl-19-[(E)-prop-1-enyl]-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 + 0.9488 94.88%
Caco-2 - 0.8151 81.51%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5814 58.14%
OATP2B1 inhibitior - 0.8541 85.41%
OATP1B1 inhibitior + 0.7983 79.83%
OATP1B3 inhibitior + 0.9172 91.72%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9933 99.33%
P-glycoprotein inhibitior + 0.8096 80.96%
P-glycoprotein substrate + 0.7279 72.79%
CYP3A4 substrate + 0.7272 72.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8685 86.85%
CYP3A4 inhibition - 0.6323 63.23%
CYP2C9 inhibition - 0.8956 89.56%
CYP2C19 inhibition - 0.8606 86.06%
CYP2D6 inhibition - 0.8619 86.19%
CYP1A2 inhibition - 0.6966 69.66%
CYP2C8 inhibition + 0.6398 63.98%
CYP inhibitory promiscuity - 0.8480 84.80%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4733 47.33%
Eye corrosion - 0.9812 98.12%
Eye irritation - 0.9207 92.07%
Skin irritation - 0.7388 73.88%
Skin corrosion - 0.9159 91.59%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8385 83.85%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.6128 61.28%
skin sensitisation - 0.8444 84.44%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.5543 55.43%
Acute Oral Toxicity (c) III 0.6127 61.27%
Estrogen receptor binding + 0.7837 78.37%
Androgen receptor binding + 0.6870 68.70%
Thyroid receptor binding - 0.5423 54.23%
Glucocorticoid receptor binding + 0.7315 73.15%
Aromatase binding + 0.5906 59.06%
PPAR gamma + 0.7135 71.35%
Honey bee toxicity + 0.8837 88.37%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.8000 80.00%
Fish aquatic toxicity + 0.8945 89.45%

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 95.68% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.96% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.65% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.16% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.89% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 88.84% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.36% 99.23%
CHEMBL3974 P25116 Proteinase-activated receptor 1 87.25% 97.78%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.01% 89.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.59% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.17% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 85.53% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.37% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 84.53% 97.05%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.38% 90.08%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.89% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.87% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.60% 97.25%
CHEMBL261 P00915 Carbonic anhydrase I 81.64% 96.76%

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 162902406
LOTUS LTS0012837
wikiData Q105323740