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4-O-Methylyellamycin 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 2998b446-2124-4a47-b72f-5aa7f7053e58
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name 7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-9,10,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical) CCC1(CC(C2=CC3=C(C(=C2C1O)O)C(=O)C4=C(C3=O)C(=CC=C4)OC)OC5CC(C(C(O5)C)O)N(C)C)O
SMILES (Isomeric) CCC1(CC(C2=CC3=C(C(=C2C1O)O)C(=O)C4=C(C3=O)C(=CC=C4)OC)OC5CC(C(C(O5)C)O)N(C)C)O
InChI InChI=1S/C29H35NO9/c1-6-29(36)12-19(39-20-11-17(30(3)4)24(31)13(2)38-20)15-10-16-22(27(34)23(15)28(29)35)25(32)14-8-7-9-18(37-5)21(14)26(16)33/h7-10,13,17,19-20,24,28,31,34-36H,6,11-12H2,1-5H3
InChI Key XZADFAXSPDJHAH-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H35NO9
Molecular Weight 541.60 g/mol
Exact Mass 541.23118169 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.24
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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146565-63-1
DTXSID40932856
7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-9,10,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
3-Ethyl-3,4,5-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-(dimethylamino)hexopyranoside
5,12-Naphthacenedione, 8-ethyl-7,8,9,10-tetrahydro-6,7,8-trihydoxy-1-methoxy-10-((2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-, (7R-(7alpha,8beta,10beta))-

2D Structure

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2D Structure of 4-O-Methylyellamycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8180 81.80%
Caco-2 - 0.8079 80.79%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.3354 33.54%
OATP2B1 inhibitior - 0.7270 72.70%
OATP1B1 inhibitior + 0.9040 90.40%
OATP1B3 inhibitior + 0.9468 94.68%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8704 87.04%
P-glycoprotein inhibitior + 0.6869 68.69%
P-glycoprotein substrate + 0.8465 84.65%
CYP3A4 substrate + 0.7114 71.14%
CYP2C9 substrate - 0.8416 84.16%
CYP2D6 substrate - 0.7628 76.28%
CYP3A4 inhibition - 0.8490 84.90%
CYP2C9 inhibition - 0.8445 84.45%
CYP2C19 inhibition - 0.8529 85.29%
CYP2D6 inhibition - 0.8721 87.21%
CYP1A2 inhibition - 0.5067 50.67%
CYP2C8 inhibition - 0.7089 70.89%
CYP inhibitory promiscuity - 0.9333 93.33%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6219 62.19%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9275 92.75%
Skin irritation - 0.8024 80.24%
Skin corrosion - 0.9353 93.53%
Ames mutagenesis + 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6157 61.57%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.8850 88.50%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8328 83.28%
Acute Oral Toxicity (c) III 0.5022 50.22%
Estrogen receptor binding + 0.8613 86.13%
Androgen receptor binding + 0.7115 71.15%
Thyroid receptor binding + 0.6012 60.12%
Glucocorticoid receptor binding + 0.7866 78.66%
Aromatase binding + 0.7496 74.96%
PPAR gamma + 0.8060 80.60%
Honey bee toxicity - 0.7542 75.42%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9147 91.47%

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
CHEMBL2581 P07339 Cathepsin D 98.92% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.74% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.52% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.96% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.80% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.52% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.80% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.62% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.06% 85.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.44% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.95% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.75% 96.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.72% 94.00%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 88.31% 94.03%
CHEMBL2535 P11166 Glucose transporter 88.01% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.84% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.16% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.48% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.02% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.14% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.70% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.11% 92.94%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.40% 96.67%
CHEMBL3474 P14555 Phospholipase A2 group IIA 81.76% 94.05%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.13% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.35% 90.71%

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 127011
LOTUS LTS0214499
wikiData Q82908617