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(1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-15-[(2R,5S,6R)-5-(ethylamino)-6-methyloxan-2-yl]oxy-4,14-dimethyl-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 a0bf71db-d8d2-4590-9727-e5645dbfbebf
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-15-[(2R,5S,6R)-5-(ethylamino)-6-methyloxan-2-yl]oxy-4,14-dimethyl-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) CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C(=CC3C2CC(=O)O1)C)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)NCC
SMILES (Isomeric) CC[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)C)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)NCC
InChI InChI=1S/C42H67NO10/c1-10-26-13-12-14-35(53-37-16-15-34(43-11-2)24(5)49-37)23(4)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(3)28-18-27(19-30(28)31)52-42-41(48-9)40(47-8)39(46-7)25(6)50-42/h17,20,23-32,34-35,37,39-43H,10-16,18-19,21H2,1-9H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1
InChI Key OJAJNPUYPONDBD-PSCJHHPTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H67NO10
Molecular Weight 746.00 g/mol
Exact Mass 745.47649733 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 5.93
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,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-15-[(2R,5S,6R)-5-(ethylamino)-6-methyloxan-2-yl]oxy-4,14-dimethyl-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 + 0.9629 96.29%
Caco-2 - 0.8166 81.66%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5327 53.27%
OATP2B1 inhibitior - 0.8557 85.57%
OATP1B1 inhibitior + 0.8063 80.63%
OATP1B3 inhibitior + 0.9395 93.95%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9910 99.10%
P-glycoprotein inhibitior + 0.7835 78.35%
P-glycoprotein substrate + 0.7590 75.90%
CYP3A4 substrate + 0.7098 70.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8749 87.49%
CYP3A4 inhibition - 0.7396 73.96%
CYP2C9 inhibition - 0.8793 87.93%
CYP2C19 inhibition - 0.8492 84.92%
CYP2D6 inhibition - 0.8272 82.72%
CYP1A2 inhibition - 0.7523 75.23%
CYP2C8 inhibition + 0.7533 75.33%
CYP inhibitory promiscuity - 0.7012 70.12%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5827 58.27%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9188 91.88%
Skin irritation - 0.7038 70.38%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7740 77.40%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.5033 50.33%
skin sensitisation - 0.8585 85.85%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.5404 54.04%
Acute Oral Toxicity (c) III 0.5729 57.29%
Estrogen receptor binding + 0.8106 81.06%
Androgen receptor binding + 0.7316 73.16%
Thyroid receptor binding - 0.5508 55.08%
Glucocorticoid receptor binding + 0.7374 73.74%
Aromatase binding + 0.6357 63.57%
PPAR gamma + 0.7036 70.36%
Honey bee toxicity + 0.7217 72.17%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7400 74.00%
Fish aquatic toxicity + 0.8073 80.73%

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
CHEMBL2581 P07339 Cathepsin D 96.16% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.91% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.58% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.37% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.43% 97.25%
CHEMBL261 P00915 Carbonic anhydrase I 87.90% 96.76%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.54% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.28% 91.11%
CHEMBL255 P29275 Adenosine A2b receptor 85.30% 98.59%
CHEMBL3820 P35557 Hexokinase type IV 84.58% 91.96%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.15% 97.36%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.20% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 83.10% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.07% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.69% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.08% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 81.62% 92.50%
CHEMBL2996 Q05655 Protein kinase C delta 80.44% 97.79%

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 139588321
LOTUS LTS0199512
wikiData Q105192954