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(9S)-7-[(2S,5S)-3,4-dimethoxy-4,5,6-trimethyloxan-2-yl]oxy-1,4,6,9-tetrahydroxy-9,10-dimethyl-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 eb8c1865-4689-4cb9-ba95-941dd5cb81c3
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (9S)-7-[(2S,5S)-3,4-dimethoxy-4,5,6-trimethyloxan-2-yl]oxy-1,4,6,9-tetrahydroxy-9,10-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H36O10/c1-12-14(3)39-28(27(37-6)30(12,5)38-7)40-19-11-29(4,36)13(2)15-10-16-21(25(34)20(15)19)26(35)23-18(32)9-8-17(31)22(23)24(16)33/h8-10,12-14,19,27-28,31-32,34,36H,11H2,1-7H3/t12-,13?,14?,19?,27?,28-,29-,30?/m0/s1
InChI Key IQFZCCKGECRMKZ-HTSUXFOMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H36O10
Molecular Weight 556.60 g/mol
Exact Mass 556.23084734 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.70
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (9S)-7-[(2S,5S)-3,4-dimethoxy-4,5,6-trimethyloxan-2-yl]oxy-1,4,6,9-tetrahydroxy-9,10-dimethyl-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 + 0.9353 93.53%
Caco-2 - 0.7561 75.61%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5282 52.82%
OATP2B1 inhibitior - 0.7200 72.00%
OATP1B1 inhibitior + 0.8857 88.57%
OATP1B3 inhibitior + 0.9399 93.99%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.6283 62.83%
P-glycoprotein inhibitior + 0.6467 64.67%
P-glycoprotein substrate + 0.6462 64.62%
CYP3A4 substrate + 0.6707 67.07%
CYP2C9 substrate - 0.8135 81.35%
CYP2D6 substrate - 0.8510 85.10%
CYP3A4 inhibition - 0.8827 88.27%
CYP2C9 inhibition - 0.9651 96.51%
CYP2C19 inhibition - 0.9645 96.45%
CYP2D6 inhibition - 0.8308 83.08%
CYP1A2 inhibition + 0.5731 57.31%
CYP2C8 inhibition + 0.6101 61.01%
CYP inhibitory promiscuity - 0.9502 95.02%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5815 58.15%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.8866 88.66%
Skin irritation - 0.7481 74.81%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis + 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6580 65.80%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.5093 50.93%
skin sensitisation - 0.9165 91.65%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6791 67.91%
Acute Oral Toxicity (c) III 0.4570 45.70%
Estrogen receptor binding + 0.7989 79.89%
Androgen receptor binding + 0.7564 75.64%
Thyroid receptor binding + 0.6241 62.41%
Glucocorticoid receptor binding + 0.8707 87.07%
Aromatase binding + 0.7298 72.98%
PPAR gamma + 0.8371 83.71%
Honey bee toxicity - 0.8046 80.46%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9582 95.82%

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 99.59% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.84% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.54% 96.38%
CHEMBL2581 P07339 Cathepsin D 95.61% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 93.94% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.18% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.73% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.03% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.76% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.25% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.07% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.80% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.32% 85.14%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 88.88% 94.42%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.29% 99.23%
CHEMBL4208 P20618 Proteasome component C5 87.91% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 85.44% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.28% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.14% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.84% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.23% 92.88%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.99% 92.68%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.85% 90.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.06% 96.21%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.88% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.87% 97.09%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 80.49% 96.47%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.36% 82.38%
CHEMBL1937 Q92769 Histone deacetylase 2 80.14% 94.75%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.13% 100.00%

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 162821038
LOTUS LTS0045661
wikiData Q105117797