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Aquayamycin

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 8e8ee368-cb38-4dc2-8656-5eddbb6811bd
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name (3R,4aR,12bS)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H26O10/c1-10-19(28)14(26)7-15(35-10)11-3-4-12-17(20(11)29)21(30)13-5-6-24(33)9-23(2,32)8-16(27)25(24,34)18(13)22(12)31/h3-6,10,14-15,19,26,28-29,32-34H,7-9H2,1-2H3/t10-,14-,15-,19-,23+,24+,25+/m1/s1
InChI Key KCOULPRVOZDQEL-IFNZWHIZSA-N
Popularity 14 references in papers

Physical and Chemical Properties

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Molecular Formula C25H26O10
Molecular Weight 486.50 g/mol
Exact Mass 486.15259702 g/mol
Topological Polar Surface Area (TPSA) 182.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -0.21
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 1

Synonyms

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26055-63-0
Urdamycinone A
9-(Tetrahydro-4',5'-dihydroxy-6'-methyl-2'H-pyran-2'-yl)-3,4,4a,12b-tetrahydro-3,4a,8,12b-tetrahydroxy-3-methyl-benz(a)anthracene-1,7,12(2H)-trione
NSC 184398
(3R,4aR,12bS)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
9-(2,6-Dideoxy-beta-D-arabino-hexopyranosyl)-3,4,4a,12b-tetrahydro-3,4a,8,12b-tetrahydroxy-3-methylbenz(a)anthracene-1,7,12(2H)-trione (3R-(3alpha,4aalpha,12balpha))-
SCHEMBL3273000
CHEBI:31230
DTXSID40948932
NSC808862
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Aquayamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9593 95.93%
Caco-2 - 0.8269 82.69%
Blood Brain Barrier - 0.5879 58.79%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6638 66.38%
OATP2B1 inhibitior - 0.7097 70.97%
OATP1B1 inhibitior + 0.8474 84.74%
OATP1B3 inhibitior + 0.9643 96.43%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8184 81.84%
P-glycoprotein inhibitior - 0.6057 60.57%
P-glycoprotein substrate + 0.6469 64.69%
CYP3A4 substrate + 0.7019 70.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8581 85.81%
CYP3A4 inhibition - 0.7469 74.69%
CYP2C9 inhibition - 0.5652 56.52%
CYP2C19 inhibition - 0.6608 66.08%
CYP2D6 inhibition - 0.8620 86.20%
CYP1A2 inhibition - 0.6964 69.64%
CYP2C8 inhibition - 0.5865 58.65%
CYP inhibitory promiscuity - 0.8342 83.42%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5630 56.30%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9090 90.90%
Skin irritation - 0.6675 66.75%
Skin corrosion - 0.9064 90.64%
Ames mutagenesis + 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4468 44.68%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.7754 77.54%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.6512 65.12%
Acute Oral Toxicity (c) I 0.6317 63.17%
Estrogen receptor binding + 0.7135 71.35%
Androgen receptor binding + 0.6970 69.70%
Thyroid receptor binding - 0.5331 53.31%
Glucocorticoid receptor binding + 0.7057 70.57%
Aromatase binding + 0.6106 61.06%
PPAR gamma + 0.6312 63.12%
Honey bee toxicity - 0.8566 85.66%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9813 98.13%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.89% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.86% 91.49%
CHEMBL2581 P07339 Cathepsin D 95.32% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.98% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.48% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.21% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.04% 92.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.35% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 89.18% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.73% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.29% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.81% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.09% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.08% 96.38%
CHEMBL301 P24941 Cyclin-dependent kinase 2 86.27% 91.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.91% 85.11%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.66% 97.33%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.54% 96.67%
CHEMBL2996 Q05655 Protein kinase C delta 84.27% 97.79%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.19% 90.71%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.05% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.62% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.89% 92.94%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.78% 91.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.49% 94.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.27% 98.46%

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 73441
LOTUS LTS0013243
wikiData Q4782842