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(7R,9S)-7-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-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 47ea45cc-d8a4-4d0d-a191-4916ac999b10
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (7R,9S)-7-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H29NO10/c1-11-23(31)15(28)7-19(37-11)38-17-9-27(35,18(30)10-29)8-12-6-14-22(25(33)20(12)17)26(34)21-13(24(14)32)4-3-5-16(21)36-2/h3-6,11,15,17,19,23,29,31,33,35H,7-10,28H2,1-2H3/t11-,15-,17-,19-,23+,27+/m1/s1
InChI Key JBVCUZWDGRKRKU-FIAAVUAGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H29NO10
Molecular Weight 527.50 g/mol
Exact Mass 527.17914612 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 0.30
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7R,9S)-7-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-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 - 0.6934 69.34%
Caco-2 - 0.8535 85.35%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Nucleus 0.8460 84.60%
OATP2B1 inhibitior - 0.8808 88.08%
OATP1B1 inhibitior + 0.8952 89.52%
OATP1B3 inhibitior + 0.9433 94.33%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8346 83.46%
P-glycoprotein inhibitior - 0.7899 78.99%
P-glycoprotein substrate + 0.9075 90.75%
CYP3A4 substrate + 0.7308 73.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8188 81.88%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.9209 92.09%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9045 90.45%
CYP2C8 inhibition - 0.9254 92.54%
CYP inhibitory promiscuity - 0.8911 89.11%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6246 62.46%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9573 95.73%
Skin irritation - 0.8099 80.99%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis + 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5105 51.05%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.8644 86.44%
Respiratory toxicity + 0.9333 93.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.6613 66.13%
Acute Oral Toxicity (c) III 0.7766 77.66%
Estrogen receptor binding + 0.8739 87.39%
Androgen receptor binding + 0.8279 82.79%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.8929 89.29%
Aromatase binding + 0.7985 79.85%
PPAR gamma + 0.7947 79.47%
Honey bee toxicity - 0.6968 69.68%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.7312 73.12%

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 99.25% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.12% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.20% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.51% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.00% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.93% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.86% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.14% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 94.49% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.95% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.29% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.17% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.07% 96.21%
CHEMBL2535 P11166 Glucose transporter 88.80% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.19% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.43% 92.94%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.43% 91.07%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.95% 95.17%
CHEMBL4208 P20618 Proteasome component C5 86.73% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.25% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.81% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.83% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.79% 90.71%
CHEMBL4581 P52732 Kinesin-like protein 1 82.12% 93.18%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.92% 95.50%
CHEMBL4530 P00488 Coagulation factor XIII 81.02% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.77% 91.19%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.69% 94.42%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.53% 85.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.12% 96.95%

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 162957323
LOTUS LTS0200033
wikiData Q105124601