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Rhodirubin A

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 4d5cf8e5-6f93-4cd8-b074-fb69902134e5
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name methyl (1R,2R,4S)-4-[(2R,4R,5S,6R)-4-(dimethylamino)-5-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H55NO16/c1-8-42(52)16-27(31-20(35(42)41(51)53-7)13-21-32(37(31)49)38(50)34-25(46)10-9-24(45)33(34)36(21)48)57-29-14-22(43(5)6)39(18(3)55-29)59-30-15-26(47)40(19(4)56-30)58-28-12-11-23(44)17(2)54-28/h9-10,13,17-19,22-23,26-30,35,39-40,44-47,49,52H,8,11-12,14-16H2,1-7H3/t17-,18-,19+,22-,23+,26+,27+,28+,29+,30-,35+,39-,40-,42-/m1/s1
InChI Key WGXOAYYFWFRVSV-DUFCRWRKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H55NO16
Molecular Weight 829.90 g/mol
Exact Mass 829.35208467 g/mol
Topological Polar Surface Area (TPSA) 240.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 2.66
H-Bond Acceptor 17
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Rhodirubin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8171 81.71%
Caco-2 - 0.8676 86.76%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4653 46.53%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.8978 89.78%
OATP1B3 inhibitior + 0.9321 93.21%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.6750 67.50%
BSEP inhibitior + 0.7488 74.88%
P-glycoprotein inhibitior + 0.7438 74.38%
P-glycoprotein substrate + 0.8340 83.40%
CYP3A4 substrate + 0.7228 72.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8450 84.50%
CYP3A4 inhibition - 0.7951 79.51%
CYP2C9 inhibition - 0.8452 84.52%
CYP2C19 inhibition - 0.8403 84.03%
CYP2D6 inhibition - 0.8495 84.95%
CYP1A2 inhibition - 0.6468 64.68%
CYP2C8 inhibition + 0.4850 48.50%
CYP inhibitory promiscuity - 0.8825 88.25%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5902 59.02%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9081 90.81%
Skin irritation - 0.8004 80.04%
Skin corrosion - 0.9369 93.69%
Ames mutagenesis + 0.9446 94.46%
Human Ether-a-go-go-Related Gene inhibition - 0.4550 45.50%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.7375 73.75%
skin sensitisation - 0.8956 89.56%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7973 79.73%
Acute Oral Toxicity (c) II 0.6854 68.54%
Estrogen receptor binding + 0.8687 86.87%
Androgen receptor binding + 0.8245 82.45%
Thyroid receptor binding + 0.5147 51.47%
Glucocorticoid receptor binding + 0.8379 83.79%
Aromatase binding + 0.7846 78.46%
PPAR gamma + 0.8206 82.06%
Honey bee toxicity - 0.7274 72.74%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8878 88.78%

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 99.86% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.71% 89.00%
CHEMBL2581 P07339 Cathepsin D 97.48% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.33% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.02% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.65% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.98% 96.21%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.35% 85.14%
CHEMBL4208 P20618 Proteasome component C5 91.19% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.24% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.22% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.52% 92.62%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.06% 95.83%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.76% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.70% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.62% 94.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.28% 85.11%
CHEMBL340 P08684 Cytochrome P450 3A4 86.22% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.79% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.72% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 84.06% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.45% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.26% 99.15%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.40% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.31% 91.07%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.12% 92.94%

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 139589150
LOTUS LTS0002650
wikiData Q105305034