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(7S,8R,9R,10R)-7-[(2S,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,6,9,10-tetrahydroxy-1,8-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 3df6d887-1fea-42b6-9b72-23586fb24e43
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (7S,8R,9R,10R)-7-[(2S,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,6,9,10-tetrahydroxy-1,8-dimethoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H37NO11/c1-12-26(36)29(2,31(4)5)11-17(41-12)42-25-19-14(27(37)30(3,38)28(25)40-7)10-13-18(23(19)34)24(35)20-15(32)8-9-16(39-6)21(20)22(13)33/h8-10,12,17,25-28,32,34,36-38H,11H2,1-7H3/t12-,17+,25+,26+,27-,28-,29+,30-/m1/s1
InChI Key XXHMZNPASHQZPM-FVBVKNFHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H37NO11
Molecular Weight 587.60 g/mol
Exact Mass 587.23666100 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.57
H-Bond Acceptor 12
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 (7S,8R,9R,10R)-7-[(2S,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,6,9,10-tetrahydroxy-1,8-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 + 0.7880 78.80%
Caco-2 - 0.8225 82.25%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Nucleus 0.3434 34.34%
OATP2B1 inhibitior + 0.6957 69.57%
OATP1B1 inhibitior + 0.8785 87.85%
OATP1B3 inhibitior + 0.9387 93.87%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7183 71.83%
P-glycoprotein inhibitior + 0.6995 69.95%
P-glycoprotein substrate + 0.7183 71.83%
CYP3A4 substrate + 0.7066 70.66%
CYP2C9 substrate - 0.8370 83.70%
CYP2D6 substrate - 0.7735 77.35%
CYP3A4 inhibition - 0.7595 75.95%
CYP2C9 inhibition - 0.8561 85.61%
CYP2C19 inhibition - 0.8398 83.98%
CYP2D6 inhibition - 0.8576 85.76%
CYP1A2 inhibition + 0.6449 64.49%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9482 94.82%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5736 57.36%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.8887 88.87%
Skin irritation - 0.8049 80.49%
Skin corrosion - 0.9326 93.26%
Ames mutagenesis + 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5749 57.49%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.9002 90.02%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7440 74.40%
Acute Oral Toxicity (c) III 0.5947 59.47%
Estrogen receptor binding + 0.7971 79.71%
Androgen receptor binding + 0.7469 74.69%
Thyroid receptor binding + 0.6130 61.30%
Glucocorticoid receptor binding + 0.8085 80.85%
Aromatase binding + 0.7068 70.68%
PPAR gamma + 0.7832 78.32%
Honey bee toxicity - 0.7238 72.38%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9375 93.75%

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 98.75% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.09% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.89% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.78% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.54% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.99% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.84% 92.94%
CHEMBL1951 P21397 Monoamine oxidase A 95.05% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.30% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.28% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.01% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.06% 96.21%
CHEMBL4208 P20618 Proteasome component C5 89.43% 90.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.76% 97.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.71% 94.42%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.65% 99.15%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.00% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.33% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.81% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.74% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.48% 91.03%
CHEMBL2535 P11166 Glucose transporter 84.38% 98.75%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.62% 96.67%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.12% 82.38%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.68% 95.64%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.64% 85.31%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.60% 100.00%
CHEMBL240 Q12809 HERG 80.66% 89.76%

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 162842933
LOTUS LTS0194133
wikiData Q105344021