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(1R,5S,7R,9S,10S,11S,15S,17S,19S)-10-methyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-9,19-bis[[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-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 7e190816-9e4e-4927-945d-34cedcf718e1
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1R,5S,7R,9S,10S,11S,15S,17S,19S)-10-methyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-9,19-bis[[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione
SMILES (Canonical) CC1CC1C2CC3CC(CC(O3)CC(=O)OC(CC4CC(C(C(O4)CC(=O)O2)C)OC5C(C(C(CO5)OC)OC)OC)C6CC6C)OC7C(C(C(CO7)OC)OC)OC
SMILES (Isomeric) C[C@H]1C[C@@H]1[C@@H]2C[C@@H]3C[C@@H](C[C@@H](O3)CC(=O)O[C@@H](C[C@H]4C[C@@H]([C@H]([C@@H](O4)CC(=O)O2)C)O[C@H]5[C@@H]([C@H]([C@@H](CO5)OC)OC)OC)[C@H]6C[C@@H]6C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)OC)OC)OC
InChI InChI=1S/C43H70O16/c1-21-10-28(21)32-15-25-12-24(56-42-40(50-8)38(48-6)34(46-4)19-52-42)13-26(54-25)17-36(44)57-33(29-11-22(29)2)16-27-14-30(23(3)31(55-27)18-37(45)58-32)59-43-41(51-9)39(49-7)35(47-5)20-53-43/h21-35,38-43H,10-20H2,1-9H3/t21-,22-,23+,24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34+,35+,38-,39-,40+,41+,42-,43-/m0/s1
InChI Key LSNXGXQGYRLLGE-DKOWXVITSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H70O16
Molecular Weight 843.00 g/mol
Exact Mass 842.46638614 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.61
H-Bond Acceptor 16
H-Bond Donor 0
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,5S,7R,9S,10S,11S,15S,17S,19S)-10-methyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-9,19-bis[[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9154 91.54%
Caco-2 - 0.8232 82.32%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7465 74.65%
OATP2B1 inhibitior - 0.8596 85.96%
OATP1B1 inhibitior + 0.8278 82.78%
OATP1B3 inhibitior + 0.9392 93.92%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9431 94.31%
P-glycoprotein inhibitior + 0.7771 77.71%
P-glycoprotein substrate + 0.5144 51.44%
CYP3A4 substrate + 0.6610 66.10%
CYP2C9 substrate - 0.8155 81.55%
CYP2D6 substrate - 0.8977 89.77%
CYP3A4 inhibition - 0.8098 80.98%
CYP2C9 inhibition - 0.9068 90.68%
CYP2C19 inhibition - 0.8396 83.96%
CYP2D6 inhibition - 0.9471 94.71%
CYP1A2 inhibition - 0.9025 90.25%
CYP2C8 inhibition + 0.4870 48.70%
CYP inhibitory promiscuity - 0.9103 91.03%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6446 64.46%
Eye corrosion - 0.9763 97.63%
Eye irritation - 0.8901 89.01%
Skin irritation - 0.8345 83.45%
Skin corrosion - 0.9553 95.53%
Ames mutagenesis + 0.5946 59.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7140 71.40%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.6657 66.57%
skin sensitisation - 0.8936 89.36%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity - 0.5222 52.22%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.5797 57.97%
Acute Oral Toxicity (c) III 0.5536 55.36%
Estrogen receptor binding + 0.7384 73.84%
Androgen receptor binding + 0.6472 64.72%
Thyroid receptor binding - 0.5788 57.88%
Glucocorticoid receptor binding + 0.7033 70.33%
Aromatase binding + 0.6065 60.65%
PPAR gamma + 0.6549 65.49%
Honey bee toxicity - 0.5790 57.90%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9224 92.24%

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
CHEMBL1951 P21397 Monoamine oxidase A 98.83% 91.49%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.97% 97.25%
CHEMBL2039 P27338 Monoamine oxidase B 90.52% 92.51%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.08% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.93% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.89% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.54% 91.11%
CHEMBL2581 P07339 Cathepsin D 86.80% 98.95%
CHEMBL1902 P62942 FK506-binding protein 1A 86.20% 97.05%
CHEMBL2996 Q05655 Protein kinase C delta 85.86% 97.79%
CHEMBL5255 O00206 Toll-like receptor 4 83.66% 92.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.28% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.98% 97.14%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.65% 83.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.04% 92.88%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.02% 86.33%

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 162943367
LOTUS LTS0242161
wikiData Q105156682