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Yellamycin B

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 cd8f7bcc-1644-4661-b83a-ed5f91780a7c
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name 7,10-bis[[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy]-9-ethyl-4,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H48N2O11/c1-8-36(45)15-24(48-25-13-21(37(4)5)30(40)16(2)46-25)19-12-20-28(32(42)18-10-9-11-23(39)27(18)33(20)43)34(44)29(19)35(36)49-26-14-22(38(6)7)31(41)17(3)47-26/h9-12,16-17,21-22,24-26,30-31,35,39-41,44-45H,8,13-15H2,1-7H3
InChI Key LQNQZSVFAICQKC-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48N2O11
Molecular Weight 684.80 g/mol
Exact Mass 684.32581035 g/mol
Topological Polar Surface Area (TPSA) 179.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.39
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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119445-99-7
7,10-bis[[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy]-9-ethyl-4,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
DTXSID90922964
AKOS040754515
2-ethyl-2,7,12-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)hexopyranosyl]oxy}-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-1,6,8-trihydroxy-7,10-bis((2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-

2D Structure

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2D Structure of Yellamycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9116 91.16%
Caco-2 - 0.8618 86.18%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4393 43.93%
OATP2B1 inhibitior - 0.8560 85.60%
OATP1B1 inhibitior + 0.9123 91.23%
OATP1B3 inhibitior + 0.9391 93.91%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8589 85.89%
P-glycoprotein inhibitior + 0.7054 70.54%
P-glycoprotein substrate + 0.7841 78.41%
CYP3A4 substrate + 0.6994 69.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7579 75.79%
CYP3A4 inhibition - 0.8973 89.73%
CYP2C9 inhibition - 0.8692 86.92%
CYP2C19 inhibition - 0.8637 86.37%
CYP2D6 inhibition - 0.8674 86.74%
CYP1A2 inhibition - 0.6440 64.40%
CYP2C8 inhibition - 0.7157 71.57%
CYP inhibitory promiscuity - 0.9180 91.80%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5879 58.79%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9129 91.29%
Skin irritation - 0.8107 81.07%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis + 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5106 51.06%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.8910 89.10%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8640 86.40%
Acute Oral Toxicity (c) III 0.4178 41.78%
Estrogen receptor binding + 0.8497 84.97%
Androgen receptor binding + 0.7575 75.75%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7316 73.16%
Aromatase binding + 0.7440 74.40%
PPAR gamma + 0.7672 76.72%
Honey bee toxicity - 0.7701 77.01%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9102 91.02%

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 99.50% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.68% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.37% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.13% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.65% 95.93%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.81% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.19% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.63% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.34% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.70% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.75% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.20% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.11% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 88.68% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.86% 85.14%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.52% 85.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.98% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.61% 99.15%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.58% 92.94%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.43% 96.67%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.05% 96.37%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.32% 93.03%
CHEMBL1951 P21397 Monoamine oxidase A 82.13% 91.49%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.40% 97.33%
CHEMBL4208 P20618 Proteasome component C5 80.67% 90.00%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.61% 88.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.60% 97.50%

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 196756
LOTUS LTS0145200
wikiData Q82896779