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Aabomycin A

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 eba7ce1c-af3a-444f-86d5-c805181dd5ec
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name (1R,5S,6R,8R,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H66O10/c1-10-32(41)29(8)36(44)26(5)20-28(7)38-27(6)19-23(2)15-16-31(48-35-21-33(42)37(45)30(9)47-35)14-12-11-13-24(3)39-25(4)17-18-40(46,50-39)22-34(43)49-38/h13,15-17,23,26-31,33,35-39,42,44-46H,10-12,14,18-22H2,1-9H3/b16-15+,24-13+/t23-,26+,27+,28+,29+,30+,31+,33+,35-,36-,37+,38-,39+,40+/m0/s1
InChI Key VIOYQVOQUWWSAB-KEXSXYLYSA-N
Popularity 19 references in papers

Physical and Chemical Properties

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Molecular Formula C40H66O10
Molecular Weight 706.90 g/mol
Exact Mass 706.46559830 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.94
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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33538-72-6
8S254814I6
(1R,5S,6R,8R,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
AABOMYCIN A2
Aabomycin A
UNII-8S254814I6
VENTURICIDIN B [MI]
HY-125637
CS-0092564
(3-DECARBAMOYLOXY)-3-HYDROXYVENTURICIDIN A
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Aabomycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7678 76.78%
Caco-2 - 0.8563 85.63%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7583 75.83%
OATP2B1 inhibitior - 0.8636 86.36%
OATP1B1 inhibitior + 0.8260 82.60%
OATP1B3 inhibitior - 0.2562 25.62%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8943 89.43%
P-glycoprotein inhibitior + 0.7577 75.77%
P-glycoprotein substrate + 0.7460 74.60%
CYP3A4 substrate + 0.7185 71.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8883 88.83%
CYP3A4 inhibition - 0.5843 58.43%
CYP2C9 inhibition - 0.9000 90.00%
CYP2C19 inhibition - 0.8348 83.48%
CYP2D6 inhibition - 0.9369 93.69%
CYP1A2 inhibition - 0.9234 92.34%
CYP2C8 inhibition + 0.7022 70.22%
CYP inhibitory promiscuity - 0.9647 96.47%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6647 66.47%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9231 92.31%
Skin irritation - 0.5303 53.03%
Skin corrosion - 0.9172 91.72%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7645 76.45%
Micronuclear - 0.7300 73.00%
Hepatotoxicity + 0.5593 55.93%
skin sensitisation - 0.8634 86.34%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7774 77.74%
Acute Oral Toxicity (c) III 0.4705 47.05%
Estrogen receptor binding + 0.7926 79.26%
Androgen receptor binding + 0.5988 59.88%
Thyroid receptor binding - 0.5336 53.36%
Glucocorticoid receptor binding + 0.7382 73.82%
Aromatase binding + 0.5807 58.07%
PPAR gamma + 0.7313 73.13%
Honey bee toxicity - 0.6687 66.87%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9665 96.65%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.93% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.09% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 96.56% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.53% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.10% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.78% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.34% 93.56%
CHEMBL4208 P20618 Proteasome component C5 91.66% 90.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.50% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.40% 96.47%
CHEMBL230 P35354 Cyclooxygenase-2 91.10% 89.63%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.09% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.53% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.37% 89.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.82% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.76% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.99% 96.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.79% 93.03%
CHEMBL5255 O00206 Toll-like receptor 4 85.79% 92.50%
CHEMBL3401 O75469 Pregnane X receptor 85.63% 94.73%
CHEMBL4072 P07858 Cathepsin B 84.49% 93.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.00% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.79% 92.62%
CHEMBL1871 P10275 Androgen Receptor 83.38% 96.43%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.28% 94.80%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.24% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.16% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.89% 96.77%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.80% 95.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.32% 98.75%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.20% 86.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.18% 100.00%

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 10032713
LOTUS LTS0020754
wikiData Q27270947