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4,6,9-trihydroxy-7-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-2,8-dimethoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione

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 a4cb74ed-5add-4efb-afa5-7af437748b1f
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name 4,6,9-trihydroxy-7-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-2,8-dimethoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H34O12/c1-11-24(37-4)23(34)26(38-5)28(40-11)41-25-17-12(10-29(2,35)27(25)39-6)7-14-19(21(17)32)22(33)18-15(20(14)31)8-13(36-3)9-16(18)30/h7-9,11,23-28,30,32,34-35H,10H2,1-6H3
InChI Key OJEGCXWWBDCZGW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H34O12
Molecular Weight 574.60 g/mol
Exact Mass 574.20502652 g/mol
Topological Polar Surface Area (TPSA) 170.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.40
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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3,10,12-trihydroxy-2,8-dimethoxy-3-methyl-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 6-deoxy-2,4-di-o-methylhexopyranoside
DTXSID50913075

2D Structure

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2D Structure of 4,6,9-trihydroxy-7-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-2,8-dimethoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8774 87.74%
Caco-2 - 0.7966 79.66%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5521 55.21%
OATP2B1 inhibitior - 0.7205 72.05%
OATP1B1 inhibitior + 0.8564 85.64%
OATP1B3 inhibitior + 0.9406 94.06%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8820 88.20%
P-glycoprotein inhibitior + 0.6777 67.77%
P-glycoprotein substrate - 0.5135 51.35%
CYP3A4 substrate + 0.6881 68.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8394 83.94%
CYP3A4 inhibition - 0.8480 84.80%
CYP2C9 inhibition - 0.9330 93.30%
CYP2C19 inhibition - 0.9502 95.02%
CYP2D6 inhibition - 0.8794 87.94%
CYP1A2 inhibition + 0.5932 59.32%
CYP2C8 inhibition + 0.5213 52.13%
CYP inhibitory promiscuity - 0.9326 93.26%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5252 52.52%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9002 90.02%
Skin irritation - 0.7717 77.17%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis + 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6398 63.98%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.5073 50.73%
skin sensitisation - 0.9062 90.62%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6955 69.55%
Acute Oral Toxicity (c) I 0.3811 38.11%
Estrogen receptor binding + 0.8415 84.15%
Androgen receptor binding + 0.6255 62.55%
Thyroid receptor binding + 0.5354 53.54%
Glucocorticoid receptor binding + 0.8042 80.42%
Aromatase binding + 0.7231 72.31%
PPAR gamma + 0.7911 79.11%
Honey bee toxicity - 0.7577 75.77%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9276 92.76%

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 99.63% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.01% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.51% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.28% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.25% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.24% 89.00%
CHEMBL2581 P07339 Cathepsin D 93.99% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.28% 96.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.25% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 93.16% 95.93%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.45% 99.15%
CHEMBL4208 P20618 Proteasome component C5 91.69% 90.00%
CHEMBL1951 P21397 Monoamine oxidase A 91.40% 91.49%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.38% 96.38%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 91.30% 95.53%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.23% 91.07%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.78% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.35% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.52% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.39% 97.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.75% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.93% 97.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.34% 93.40%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.59% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.72% 97.14%
CHEMBL240 Q12809 HERG 85.52% 89.76%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.93% 85.11%
CHEMBL340 P08684 Cytochrome P450 3A4 83.74% 91.19%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.72% 85.31%
CHEMBL2056 P21728 Dopamine D1 receptor 81.89% 91.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.20% 95.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.95% 91.03%

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 127158
LOTUS LTS0267800
wikiData Q82883598