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7-chloro-4-(dimethylamino)-1,4a,10,11,12a-pentahydroxy-6-[4-(hydroxyamino)-5-methoxy-4,6-dimethyloxan-2-yl]oxy-8-methoxy-6-methyl-3,12-dioxo-5,5a-dihydro-4H-tetracene-2-carboxamide

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 1e7145d6-b311-438b-9aa9-6a2ad1edf268
Taxonomy Phenylpropanoids and polyketides > Tetracyclines
IUPAC Name 7-chloro-4-(dimethylamino)-1,4a,10,11,12a-pentahydroxy-6-[4-(hydroxyamino)-5-methoxy-4,6-dimethyloxan-2-yl]oxy-8-methoxy-6-methyl-3,12-dioxo-5,5a-dihydro-4H-tetracene-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H40ClN3O13/c1-11-26(46-7)28(2,34-44)10-15(47-11)48-29(3)12-9-30(42)23(35(4)5)22(38)18(27(33)41)25(40)31(30,43)24(39)16(12)21(37)17-13(36)8-14(45-6)20(32)19(17)29/h8,11-12,15,23,26,34,36-37,40,42-44H,9-10H2,1-7H3,(H2,33,41)
InChI Key TUXHICHKDSJQIG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H40ClN3O13
Molecular Weight 698.10 g/mol
Exact Mass 697.2249660 g/mol
Topological Polar Surface Area (TPSA) 251.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 0.32
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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125622-12-0
AKOS040745717

2D Structure

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2D Structure of 7-chloro-4-(dimethylamino)-1,4a,10,11,12a-pentahydroxy-6-[4-(hydroxyamino)-5-methoxy-4,6-dimethyloxan-2-yl]oxy-8-methoxy-6-methyl-3,12-dioxo-5,5a-dihydro-4H-tetracene-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9093 90.93%
Caco-2 - 0.8301 83.01%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Lysosomes 0.4105 41.05%
OATP2B1 inhibitior + 0.7113 71.13%
OATP1B1 inhibitior + 0.8561 85.61%
OATP1B3 inhibitior + 0.9391 93.91%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8535 85.35%
P-glycoprotein inhibitior + 0.7139 71.39%
P-glycoprotein substrate + 0.7688 76.88%
CYP3A4 substrate + 0.7325 73.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8415 84.15%
CYP3A4 inhibition - 0.7572 75.72%
CYP2C9 inhibition - 0.7500 75.00%
CYP2C19 inhibition - 0.7000 70.00%
CYP2D6 inhibition - 0.8760 87.60%
CYP1A2 inhibition - 0.7126 71.26%
CYP2C8 inhibition + 0.6053 60.53%
CYP inhibitory promiscuity - 0.6948 69.48%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.4897 48.97%
Eye corrosion - 0.9791 97.91%
Eye irritation - 0.9162 91.62%
Skin irritation - 0.7556 75.56%
Skin corrosion - 0.9133 91.33%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4178 41.78%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8279 82.79%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.5075 50.75%
Acute Oral Toxicity (c) III 0.5729 57.29%
Estrogen receptor binding + 0.7411 74.11%
Androgen receptor binding + 0.7633 76.33%
Thyroid receptor binding + 0.5760 57.60%
Glucocorticoid receptor binding + 0.7313 73.13%
Aromatase binding + 0.7248 72.48%
PPAR gamma + 0.7453 74.53%
Honey bee toxicity - 0.7418 74.18%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9779 97.79%

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 99.70% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.50% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.94% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.59% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.95% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 94.88% 91.19%
CHEMBL261 P00915 Carbonic anhydrase I 94.46% 96.76%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 92.16% 94.42%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.26% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.15% 95.56%
CHEMBL205 P00918 Carbonic anhydrase II 90.45% 98.44%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.17% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.27% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.27% 96.21%
CHEMBL2581 P07339 Cathepsin D 86.95% 98.95%
CHEMBL4208 P20618 Proteasome component C5 86.79% 90.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.64% 86.92%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.46% 91.03%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.56% 96.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.48% 91.07%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.43% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.43% 97.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.26% 92.88%
CHEMBL4530 P00488 Coagulation factor XIII 83.99% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.58% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.56% 99.17%
CHEMBL3474 P14555 Phospholipase A2 group IIA 82.97% 94.05%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.00% 91.24%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.72% 97.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.56% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.44% 96.90%

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 54693033
LOTUS LTS0074249
wikiData Q104197852