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Aabomycin A1

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 0265dba6-644a-4bbb-a8cd-382b96d2537b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [(2R,3R,4R,6S)-3-hydroxy-6-[[(1R,5S,6R,8R,9Z,11R,15Z,17R)-1-hydroxy-5-[(4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-methyloxan-4-yl] carbamate
SMILES (Canonical) CCC(=O)C(C)C(C(C)CC(C)C1C(CC(C=CC(CCCC=C(C2C(=CCC(O2)(CC(=O)O1)O)C)C)OC3CC(C(C(O3)C)O)OC(=O)N)C)C)O
SMILES (Isomeric) CCC(=O)[C@@H](C)[C@H]([C@H](C)CC(C)[C@@H]1[C@@H](C[C@H](/C=C\[C@@H](CCC/C=C(\[C@@H]2C(=CC[C@@](O2)(CC(=O)O1)O)C)/C)O[C@@H]3C[C@H]([C@@H]([C@H](O3)C)O)OC(=O)N)C)C)O
InChI InChI=1S/C41H67NO11/c1-10-32(43)29(8)36(45)26(5)20-28(7)38-27(6)19-23(2)15-16-31(50-35-21-33(51-40(42)47)37(46)30(9)49-35)14-12-11-13-24(3)39-25(4)17-18-41(48,53-39)22-34(44)52-38/h13,15-17,23,26-31,33,35-39,45-46,48H,10-12,14,18-22H2,1-9H3,(H2,42,47)/b16-15-,24-13-/t23-,26+,27+,28?,29+,30+,31+,33+,35+,36-,37+,38-,39+,41+/m0/s1
InChI Key HHQKNFDAEDTRJK-FQCYAEQZSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C41H67NO11
Molecular Weight 750.00 g/mol
Exact Mass 749.47141195 g/mol
Topological Polar Surface Area (TPSA) 184.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 6.04
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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Aabomycin A1
33538-71-5

2D Structure

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2D Structure of Aabomycin A1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8945 89.45%
Caco-2 - 0.8629 86.29%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5126 51.26%
OATP2B1 inhibitior - 0.8630 86.30%
OATP1B1 inhibitior + 0.8335 83.35%
OATP1B3 inhibitior + 0.9056 90.56%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior + 0.9374 93.74%
P-glycoprotein inhibitior + 0.7721 77.21%
P-glycoprotein substrate + 0.7852 78.52%
CYP3A4 substrate + 0.7254 72.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8788 87.88%
CYP3A4 inhibition - 0.5871 58.71%
CYP2C9 inhibition - 0.8194 81.94%
CYP2C19 inhibition - 0.7630 76.30%
CYP2D6 inhibition - 0.9113 91.13%
CYP1A2 inhibition - 0.8334 83.34%
CYP2C8 inhibition + 0.7452 74.52%
CYP inhibitory promiscuity - 0.8679 86.79%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5257 52.57%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9197 91.97%
Skin irritation - 0.7016 70.16%
Skin corrosion - 0.9214 92.14%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7111 71.11%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5824 58.24%
skin sensitisation - 0.8601 86.01%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8319 83.19%
Acute Oral Toxicity (c) III 0.5465 54.65%
Estrogen receptor binding + 0.8060 80.60%
Androgen receptor binding + 0.6200 62.00%
Thyroid receptor binding - 0.4881 48.81%
Glucocorticoid receptor binding + 0.7915 79.15%
Aromatase binding + 0.5875 58.75%
PPAR gamma + 0.7693 76.93%
Honey bee toxicity - 0.6474 64.74%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9489 94.89%

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
CHEMBL221 P23219 Cyclooxygenase-1 99.18% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.26% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.90% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.16% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.99% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.24% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.92% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.03% 93.56%
CHEMBL230 P35354 Cyclooxygenase-2 91.99% 89.63%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.16% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.81% 95.56%
CHEMBL4208 P20618 Proteasome component C5 90.64% 90.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.52% 96.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.86% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.76% 95.89%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.67% 89.34%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.21% 93.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.70% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.43% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 85.43% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.22% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.42% 91.07%
CHEMBL2996 Q05655 Protein kinase C delta 82.04% 97.79%
CHEMBL1871 P10275 Androgen Receptor 81.93% 96.43%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.92% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.51% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.13% 100.00%
CHEMBL3837 P07711 Cathepsin L 80.99% 96.61%

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 6438066
LOTUS LTS0261521
wikiData Q105109726