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Aldecamycin

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 39276e25-8a8b-45c9-9382-21e27afa7607
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 1-[(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-hydroxy(313C)propan-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H56O9/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/h9,14,17,20-25,27-32,34-35,37-40H,8,10-13,15-16H2,1-7H3/b18-9+/t17-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30-,31+,32+,33+/m0/s1/i11+1,13+1,23+1
InChI Key SPNFYMLYGCXGEF-HWRBIQGMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H56O9
Molecular Weight 599.80 g/mol
Exact Mass 599.40249787 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.75
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Aldecamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8160 81.60%
Caco-2 - 0.8305 83.05%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7036 70.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8316 83.16%
OATP1B3 inhibitior + 0.7996 79.96%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.7526 75.26%
BSEP inhibitior + 0.7448 74.48%
P-glycoprotein inhibitior - 0.4412 44.12%
P-glycoprotein substrate + 0.6192 61.92%
CYP3A4 substrate + 0.6922 69.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8581 85.81%
CYP3A4 inhibition - 0.8258 82.58%
CYP2C9 inhibition - 0.8775 87.75%
CYP2C19 inhibition - 0.8470 84.70%
CYP2D6 inhibition - 0.9316 93.16%
CYP1A2 inhibition - 0.8382 83.82%
CYP2C8 inhibition + 0.6257 62.57%
CYP inhibitory promiscuity - 0.9136 91.36%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7101 71.01%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9286 92.86%
Skin irritation - 0.5899 58.99%
Skin corrosion - 0.9469 94.69%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7050 70.50%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6524 65.24%
skin sensitisation - 0.8981 89.81%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8859 88.59%
Acute Oral Toxicity (c) III 0.6320 63.20%
Estrogen receptor binding + 0.6749 67.49%
Androgen receptor binding + 0.6622 66.22%
Thyroid receptor binding - 0.5967 59.67%
Glucocorticoid receptor binding + 0.6814 68.14%
Aromatase binding + 0.6831 68.31%
PPAR gamma + 0.6023 60.23%
Honey bee toxicity - 0.6371 63.71%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7900 79.00%
Fish aquatic toxicity + 0.8829 88.29%

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 98.88% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.53% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.87% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.18% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.42% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.15% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 90.05% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 89.00% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.53% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.38% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.96% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.80% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 86.43% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.94% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.52% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.45% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.41% 91.24%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.82% 96.61%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.82% 96.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.67% 91.07%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.48% 96.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.46% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.96% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 80.55% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.44% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.18% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.14% 97.33%

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 10416142
LOTUS LTS0052242
wikiData Q77380692