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Cinerubin X

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 5f41da34-2fa7-4c27-a6e9-09d0a9ad14ca
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name methyl 2-ethyl-2,5,7,10-tetrahydroxy-4-[5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H48O16/c1-6-40(49)15-26(30-19(34(40)39(48)50-5)13-20-31(36(30)46)37(47)33-23(43)8-7-22(42)32(33)35(20)45)55-27-12-10-25(17(3)52-27)54-29-14-24(44)38(18(4)53-29)56-28-11-9-21(41)16(2)51-28/h7-8,13,16-18,24-29,34,38,42-44,46,49H,6,9-12,14-15H2,1-5H3
InChI Key MOJNCDRIHYDVBS-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H48O16
Molecular Weight 784.80 g/mol
Exact Mass 784.29423544 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.32
H-Bond Acceptor 16
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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104700-84-7
RefChem:126228
methyl 2-ethyl-2,5,7,10-tetrahydroxy-4-[5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
DTXSID60909141
1-Naphthacenecarboxylic acid, 4-((5-((2,6-dideoxy-4-O-(tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)oxy)tetrahydro-6-methyl-2H-pyran-2-yl)oxy)-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-, methyl ester, (1R-(1alpha,2beta,4beta(2R*,5S*(2R*,6S*),6S*)))-
Methyl 4-[(5-{[2,6-dideoxy-4-O-(6-methyl-5-oxooxan-2-yl)hexopyranosyl]oxy}-6-methyloxan-2-yl)oxy]-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

2D Structure

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2D Structure of Cinerubin X

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8961 89.61%
Caco-2 - 0.8645 86.45%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7290 72.90%
OATP2B1 inhibitior - 0.8596 85.96%
OATP1B1 inhibitior + 0.8758 87.58%
OATP1B3 inhibitior + 0.8416 84.16%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9160 91.60%
P-glycoprotein inhibitior + 0.7480 74.80%
P-glycoprotein substrate + 0.8123 81.23%
CYP3A4 substrate + 0.7207 72.07%
CYP2C9 substrate - 0.8096 80.96%
CYP2D6 substrate - 0.8821 88.21%
CYP3A4 inhibition - 0.9102 91.02%
CYP2C9 inhibition - 0.9387 93.87%
CYP2C19 inhibition - 0.9240 92.40%
CYP2D6 inhibition - 0.9424 94.24%
CYP1A2 inhibition - 0.7669 76.69%
CYP2C8 inhibition + 0.6115 61.15%
CYP inhibitory promiscuity - 0.9262 92.62%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6585 65.85%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9109 91.09%
Skin irritation - 0.7466 74.66%
Skin corrosion - 0.9305 93.05%
Ames mutagenesis + 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4313 43.13%
Micronuclear - 0.6841 68.41%
Hepatotoxicity + 0.5679 56.79%
skin sensitisation - 0.9135 91.35%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7387 73.87%
Acute Oral Toxicity (c) II 0.3953 39.53%
Estrogen receptor binding + 0.8685 86.85%
Androgen receptor binding + 0.8283 82.83%
Thyroid receptor binding - 0.5215 52.15%
Glucocorticoid receptor binding + 0.8420 84.20%
Aromatase binding + 0.7995 79.95%
PPAR gamma + 0.7844 78.44%
Honey bee toxicity - 0.7220 72.20%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9447 94.47%

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 99.87% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.23% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.03% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.52% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.32% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.04% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.83% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.32% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.24% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.26% 92.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.75% 90.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.74% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.89% 95.56%
CHEMBL4208 P20618 Proteasome component C5 88.64% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.90% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.99% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.91% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.74% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.11% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.74% 99.17%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.10% 85.11%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.76% 97.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.91% 97.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.62% 94.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.29% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.45% 96.21%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.11% 96.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.09% 97.28%

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 196607
LOTUS LTS0247030
wikiData Q82878692