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Aldecalmycin

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 0a48f52f-c00d-467d-a5c9-cbe541713592
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 3-[(1R,2S,4aR,6S,8R,8aS)-2-[(E,2S,3R,4S)-4-hydroxy-3,5-dimethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-5-enyl]-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanal
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H54O9/c1-8-9-18(3)28(37)21(6)24(41-32-31(40)30(39)29(38)25(16-35)42-32)15-23-19(4)14-22-13-17(2)12-20(5)27(22)33(23,7)26(36)10-11-34/h9,11,14,17,20-25,27-32,35,37-40H,8,10,12-13,15-16H2,1-7H3/b18-9+/t17-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30-,31+,32+,33+/m0/s1
InChI Key BKXWBAOGONGQJL-LFYCWKIZSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C33H54O9
Molecular Weight 594.80 g/mol
Exact Mass 594.37678330 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 2.95
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 12

Synonyms

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3-[(1R,2S,4aR,6S,8R,8aS)-2-[(E,2S,3R,4S)-4-hydroxy-3,5-dimethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-5-enyl]-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanal
139953-58-5
3-((1R,2S,4aR,6S,8R,8aS)-2-((E,2S,3R,4S)-4-hydroxy-3,5-dimethyl-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoct-5-enyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-oxopropanal
RefChem:110625
CHEBI:201798
1-Naphthalenepropanal, 1,2,4a,5,6,7,8,8a-octahydro-2-(2-(hexopyranosyloxy)-4-hydroxy-3,5-dimethyl-5-octenyl)-beta-oxo-1,3,6,8-tetramethyl-
HY-116168

2D Structure

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2D Structure of Aldecalmycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8479 84.79%
Caco-2 - 0.8380 83.80%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7279 72.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8252 82.52%
OATP1B3 inhibitior + 0.8490 84.90%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7793 77.93%
P-glycoprotein inhibitior + 0.6068 60.68%
P-glycoprotein substrate + 0.6624 66.24%
CYP3A4 substrate + 0.6961 69.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8572 85.72%
CYP3A4 inhibition - 0.7921 79.21%
CYP2C9 inhibition - 0.8671 86.71%
CYP2C19 inhibition - 0.8620 86.20%
CYP2D6 inhibition - 0.9414 94.14%
CYP1A2 inhibition - 0.7901 79.01%
CYP2C8 inhibition + 0.6284 62.84%
CYP inhibitory promiscuity - 0.8386 83.86%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7116 71.16%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9371 93.71%
Skin irritation - 0.6357 63.57%
Skin corrosion - 0.9506 95.06%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3863 38.63%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5997 59.97%
skin sensitisation - 0.8882 88.82%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8406 84.06%
Acute Oral Toxicity (c) III 0.6488 64.88%
Estrogen receptor binding + 0.7035 70.35%
Androgen receptor binding + 0.6644 66.44%
Thyroid receptor binding - 0.5934 59.34%
Glucocorticoid receptor binding + 0.6892 68.92%
Aromatase binding + 0.6601 66.01%
PPAR gamma + 0.6364 63.64%
Honey bee toxicity - 0.6665 66.65%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.8000 80.00%
Fish aquatic toxicity + 0.9669 96.69%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.02% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.61% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.82% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.98% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.15% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 91.13% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.80% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.22% 91.24%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.69% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.69% 85.14%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.06% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.06% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.30% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.15% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.38% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.03% 97.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.92% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.49% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.41% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 83.28% 92.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.96% 91.07%
CHEMBL221 P23219 Cyclooxygenase-1 82.71% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.41% 96.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.30% 97.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.58% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.42% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 81.23% 91.19%

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 6444229
LOTUS LTS0243318
wikiData Q76386937