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(1S,2R,5S,7R,9R,10S,14R,15S,19R)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-[(E,3S)-3-hydroxybut-1-enyl]-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 753d4201-8ffc-44ef-9b2e-0b67693d46b8
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-19-[(E,3S)-3-hydroxybut-1-enyl]-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)
SMILES (Isomeric)
InChI InChI=1S/C43H67NO11/c1-23(45)13-15-28-11-10-12-36(55-38-18-17-35(44(5)6)25(3)51-38)24(2)39(47)34-21-32-30(33(34)22-37(46)53-28)16-14-27-19-29(20-31(27)32)54-43-42(50-9)41(49-8)40(48-7)26(4)52-43/h13-16,21,23-33,35-36,38,40-43,45H,10-12,17-20,22H2,1-9H3/b15-13+/t23-,24+,25+,26-,27+,28+,29+,30+,31+,32+,33-,35-,36-,38-,40-,41+,42+,43-/m0/s1
InChI Key BUVCOPUYPWATSX-QWCYICENSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H67NO11
Molecular Weight 774.00 g/mol
Exact Mass 773.47141195 g/mol
Topological Polar Surface Area (TPSA) 131.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 5.01
H-Bond Acceptor 12
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)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-[(E,3S)-3-hydroxybut-1-enyl]-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 + 0.9239 92.39%
Caco-2 - 0.8388 83.88%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6158 61.58%
OATP2B1 inhibitior - 0.7203 72.03%
OATP1B1 inhibitior + 0.8087 80.87%
OATP1B3 inhibitior + 0.9117 91.17%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9909 99.09%
P-glycoprotein inhibitior + 0.7806 78.06%
P-glycoprotein substrate + 0.7440 74.40%
CYP3A4 substrate + 0.7290 72.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8771 87.71%
CYP3A4 inhibition - 0.6916 69.16%
CYP2C9 inhibition - 0.9053 90.53%
CYP2C19 inhibition - 0.8842 88.42%
CYP2D6 inhibition - 0.8656 86.56%
CYP1A2 inhibition - 0.7195 71.95%
CYP2C8 inhibition + 0.6429 64.29%
CYP inhibitory promiscuity - 0.9265 92.65%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4625 46.25%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.9206 92.06%
Skin irritation - 0.7307 73.07%
Skin corrosion - 0.9192 91.92%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7866 78.66%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.6128 61.28%
skin sensitisation - 0.8488 84.88%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7472 74.72%
Acute Oral Toxicity (c) III 0.5985 59.85%
Estrogen receptor binding + 0.7946 79.46%
Androgen receptor binding + 0.6987 69.87%
Thyroid receptor binding - 0.5264 52.64%
Glucocorticoid receptor binding + 0.7591 75.91%
Aromatase binding + 0.5749 57.49%
PPAR gamma + 0.7201 72.01%
Honey bee toxicity + 0.8264 82.64%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.8564 85.64%

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 97.24% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.01% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.80% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.97% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.93% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.91% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.36% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.76% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 89.43% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.68% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 87.96% 91.19%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.89% 83.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.76% 90.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.04% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.94% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.23% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.62% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.13% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.96% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.53% 95.89%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.20% 89.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.96% 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 163059523
LOTUS LTS0065684
wikiData Q104946341