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Alldimycin C

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 3b529444-e24d-4a1f-8b00-a492aeac08de
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name (7S,9R,10R)-10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,7,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H33NO10/c1-5-28(37)10-17(32)12-8-13-19(26(36)22-16(31)7-6-15(30)21(22)24(13)34)25(35)20(12)27(28)39-18-9-14(29(3)4)23(33)11(2)38-18/h6-8,11,14,17-18,23,27,30-33,35,37H,5,9-10H2,1-4H3/t11-,14-,17-,18-,23+,27+,28+/m0/s1
InChI Key KCTUFQSEBNXSCY-QHRGAOIXSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C28H33NO10
Molecular Weight 543.60 g/mol
Exact Mass 543.21044625 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.64
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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94818-02-7
(7S,9R,10R)-10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,7,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
5,12-Naphthacenedione, 8-ethyl-7,8,9,10-tetrahydro-1,4,6,8,10-pentahydroxy-7-((2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-, (7R-(7alpha,8beta,10beta))-
(7S,9R,10R)-10-((2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-1,4,7,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
RefChem:110761
DTXSID50915296
CHEBI:224440
(1R,2R,4S)-2-ethyl-2,4,7,10,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranoside
2-Ethyl-2,4,7,10,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-(dimethylamino)hexopyranoside

2D Structure

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2D Structure of Alldimycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7935 79.35%
Caco-2 - 0.8321 83.21%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Lysosomes 0.4073 40.73%
OATP2B1 inhibitior - 0.7248 72.48%
OATP1B1 inhibitior + 0.9187 91.87%
OATP1B3 inhibitior + 0.9534 95.34%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6495 64.95%
P-glycoprotein inhibitior - 0.5108 51.08%
P-glycoprotein substrate + 0.7114 71.14%
CYP3A4 substrate + 0.6793 67.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7579 75.79%
CYP3A4 inhibition - 0.7863 78.63%
CYP2C9 inhibition - 0.7954 79.54%
CYP2C19 inhibition - 0.8415 84.15%
CYP2D6 inhibition - 0.8165 81.65%
CYP1A2 inhibition + 0.5746 57.46%
CYP2C8 inhibition - 0.7164 71.64%
CYP inhibitory promiscuity - 0.8063 80.63%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5848 58.48%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9214 92.14%
Skin irritation - 0.8028 80.28%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis + 0.8936 89.36%
Human Ether-a-go-go-Related Gene inhibition - 0.5459 54.59%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8968 89.68%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8512 85.12%
Acute Oral Toxicity (c) III 0.4991 49.91%
Estrogen receptor binding + 0.8449 84.49%
Androgen receptor binding + 0.6937 69.37%
Thyroid receptor binding + 0.5654 56.54%
Glucocorticoid receptor binding + 0.7843 78.43%
Aromatase binding + 0.7299 72.99%
PPAR gamma + 0.7848 78.48%
Honey bee toxicity - 0.7800 78.00%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8643 86.43%

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 99.12% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.96% 89.00%
CHEMBL2581 P07339 Cathepsin D 97.86% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.80% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.41% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.63% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.45% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.44% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 90.19% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.22% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.18% 96.21%
CHEMBL4208 P20618 Proteasome component C5 87.66% 90.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.17% 85.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.13% 94.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 86.08% 96.37%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.23% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.99% 92.94%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.54% 92.68%
CHEMBL3401 O75469 Pregnane X receptor 82.29% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.45% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.32% 90.71%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.52% 96.67%

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 125256
LOTUS LTS0119067
wikiData Q82886252