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(7R,9R)-6,9,11-trihydroxy-7-[(2R,3S,4S,5S,6R)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-4-methoxy-3,9-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 dcf92a53-6eb5-4604-8576-6d128f52005d
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (7R,9R)-6,9,11-trihydroxy-7-[(2R,3S,4S,5S,6R)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-4-methoxy-3,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical) CC1C(C(C(C(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=C(C=C5)C)OC)O)(C)O)O)OC)OC
SMILES (Isomeric) C[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2C[C@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=C(C=C5)C)OC)O)(C)O)O)OC)OC
InChI InChI=1S/C29H34O11/c1-11-7-8-13-17(25(11)36-4)23(33)19-18(20(13)30)21(31)14-9-29(3,35)10-15(16(14)22(19)32)40-28-24(34)27(38-6)26(37-5)12(2)39-28/h7-8,12,15,24,26-28,31-32,34-35H,9-10H2,1-6H3/t12-,15-,24+,26+,27+,28+,29-/m1/s1
InChI Key BOCNMPJNEZKZFJ-YYAYGPRVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H34O11
Molecular Weight 558.60 g/mol
Exact Mass 558.21011190 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.08
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7R,9R)-6,9,11-trihydroxy-7-[(2R,3S,4S,5S,6R)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-4-methoxy-3,9-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 + 0.9163 91.63%
Caco-2 - 0.7796 77.96%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6074 60.74%
OATP2B1 inhibitior - 0.8632 86.32%
OATP1B1 inhibitior + 0.8810 88.10%
OATP1B3 inhibitior + 0.9090 90.90%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8338 83.38%
P-glycoprotein inhibitior + 0.6912 69.12%
P-glycoprotein substrate + 0.7226 72.26%
CYP3A4 substrate + 0.6888 68.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8394 83.94%
CYP3A4 inhibition - 0.9001 90.01%
CYP2C9 inhibition - 0.9561 95.61%
CYP2C19 inhibition - 0.9382 93.82%
CYP2D6 inhibition - 0.9047 90.47%
CYP1A2 inhibition + 0.6063 60.63%
CYP2C8 inhibition - 0.6706 67.06%
CYP inhibitory promiscuity - 0.9683 96.83%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5814 58.14%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9036 90.36%
Skin irritation - 0.7780 77.80%
Skin corrosion - 0.9409 94.09%
Ames mutagenesis + 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6648 66.48%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.9147 91.47%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7117 71.17%
Acute Oral Toxicity (c) I 0.3870 38.70%
Estrogen receptor binding + 0.8467 84.67%
Androgen receptor binding + 0.6710 67.10%
Thyroid receptor binding - 0.4892 48.92%
Glucocorticoid receptor binding + 0.7893 78.93%
Aromatase binding + 0.7998 79.98%
PPAR gamma + 0.8048 80.48%
Honey bee toxicity - 0.7572 75.72%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9596 95.96%

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 99.61% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.26% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.54% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.24% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.64% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.54% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.32% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.02% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.23% 96.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.79% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.11% 96.09%
CHEMBL4208 P20618 Proteasome component C5 87.73% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.19% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.59% 97.09%
CHEMBL1871 P10275 Androgen Receptor 85.20% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.69% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.99% 82.38%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.01% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.13% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.47% 99.15%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.25% 96.38%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.24% 96.67%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.24% 90.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.12% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.90% 96.77%
CHEMBL1907 P15144 Aminopeptidase N 80.57% 93.31%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162881119
LOTUS LTS0030031
wikiData Q104939159