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7-Deoxyaklavinone

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 c0cf185a-1047-4e5f-b3e6-85bbb0196bf0
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name methyl (1R,2S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILES (Canonical) CCC1(CCC2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O
SMILES (Isomeric) CC[C@@]1(CCC2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O
InChI InChI=1S/C22H20O7/c1-3-22(28)8-7-10-12(17(22)21(27)29-2)9-13-16(19(10)25)20(26)15-11(18(13)24)5-4-6-14(15)23/h4-6,9,17,23,25,28H,3,7-8H2,1-2H3/t17-,22-/m0/s1
InChI Key INYMGFOOIHFPOO-JTSKRJEESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H20O7
Molecular Weight 396.40 g/mol
Exact Mass 396.12090297 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.22
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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Aklavinone, 7-deoxy-
Antibiotic MA 144C1
INYMGFOOIHFPOO-JTSKRJEESA-N
1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-, methyl ester, (1R-trans)-
1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-, methyl ester, (R,R)-
Methyl 2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-naphthacenecarboxylate #

2D Structure

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2D Structure of 7-Deoxyaklavinone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9893 98.93%
Caco-2 - 0.6050 60.50%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.8793 87.93%
OATP2B1 inhibitior - 0.5711 57.11%
OATP1B1 inhibitior + 0.9065 90.65%
OATP1B3 inhibitior + 0.8941 89.41%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8571 85.71%
BSEP inhibitior - 0.6628 66.28%
P-glycoprotein inhibitior - 0.6562 65.62%
P-glycoprotein substrate + 0.6087 60.87%
CYP3A4 substrate + 0.6717 67.17%
CYP2C9 substrate - 0.5844 58.44%
CYP2D6 substrate - 0.8713 87.13%
CYP3A4 inhibition - 0.7792 77.92%
CYP2C9 inhibition - 0.8741 87.41%
CYP2C19 inhibition - 0.8837 88.37%
CYP2D6 inhibition - 0.9299 92.99%
CYP1A2 inhibition - 0.6506 65.06%
CYP2C8 inhibition + 0.4820 48.20%
CYP inhibitory promiscuity - 0.8717 87.17%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8811 88.11%
Carcinogenicity (trinary) Non-required 0.6531 65.31%
Eye corrosion - 0.9942 99.42%
Eye irritation - 0.8502 85.02%
Skin irritation - 0.7266 72.66%
Skin corrosion - 0.9295 92.95%
Ames mutagenesis + 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5713 57.13%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5880 58.80%
skin sensitisation - 0.9219 92.19%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.4867 48.67%
Acute Oral Toxicity (c) III 0.4675 46.75%
Estrogen receptor binding + 0.8878 88.78%
Androgen receptor binding + 0.6514 65.14%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.8824 88.24%
Aromatase binding + 0.5981 59.81%
PPAR gamma + 0.8497 84.97%
Honey bee toxicity - 0.8616 86.16%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9944 99.44%

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 99.54% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.99% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.92% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.53% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.56% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.71% 89.00%
CHEMBL2535 P11166 Glucose transporter 91.25% 98.75%
CHEMBL1951 P21397 Monoamine oxidase A 90.52% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.21% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.12% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.69% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.48% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.27% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.18% 86.33%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.15% 96.67%
CHEMBL226 P30542 Adenosine A1 receptor 82.76% 95.93%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.18% 93.03%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.03% 95.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.66% 91.07%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.53% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.39% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 80.37% 91.19%
CHEMBL4208 P20618 Proteasome component C5 80.07% 90.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.01% 91.24%

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 91742437
LOTUS LTS0093489
wikiData Q105116495