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Rhodilunancin 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 81a31617-f26c-40e3-a234-eb3a71c35be2
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name (9R,10R)-10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical) CCC1(CCC2=C(C1OC3CC(C(C(O3)C)OC4CCC(C(O4)C)OC5CCC(C(O5)C)O)N(C)C)C(=C6C(=C2O)C(=O)C7=C(C6=O)C=CC=C7O)O)O
SMILES (Isomeric) CC[C@]1(CCC2=C([C@H]1O[C@H]3C[C@@H]([C@@H]([C@@H](O3)C)O[C@H]4CC[C@@H]([C@@H](O4)C)O[C@H]5CC[C@@H]([C@@H](O5)C)O)N(C)C)C(=C6C(=C2O)C(=O)C7=C(C6=O)C=CC=C7O)O)O
InChI InChI=1S/C40H53NO13/c1-7-40(48)16-15-22-31(37(47)33-32(35(22)45)36(46)30-21(34(33)44)9-8-10-25(30)43)39(40)54-29-17-23(41(5)6)38(20(4)51-29)53-28-14-12-26(19(3)50-28)52-27-13-11-24(42)18(2)49-27/h8-10,18-20,23-24,26-29,38-39,42-43,45,47-48H,7,11-17H2,1-6H3/t18-,19-,20-,23-,24-,26-,27-,28-,29-,38+,39+,40+/m0/s1
InChI Key HBOXKYFBCPFWOK-RIYWTIGOSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C40H53NO13
Molecular Weight 755.80 g/mol
Exact Mass 755.35169075 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 3.97
H-Bond Acceptor 14
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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Cosmomycin A
96705-22-5
(9R,10R)-10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
DTXSID70242399
(9R,10R)-10-((2S,4S,5S,6S)-4-(dimethylamino)-5-((2S,5S,6S)-5-((2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
RefChem:179244
DTXCID20164890
(9R,10R)-10-(4-(dimethylamino)-5-(5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Rhodilunanencin A
TMF 518
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Rhodilunancin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8326 83.26%
Caco-2 - 0.8626 86.26%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5254 52.54%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.8630 86.30%
OATP1B3 inhibitior + 0.9023 90.23%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior + 0.8671 86.71%
P-glycoprotein inhibitior + 0.7474 74.74%
P-glycoprotein substrate + 0.7839 78.39%
CYP3A4 substrate + 0.7287 72.87%
CYP2C9 substrate - 0.8284 82.84%
CYP2D6 substrate - 0.7602 76.02%
CYP3A4 inhibition - 0.7200 72.00%
CYP2C9 inhibition - 0.8800 88.00%
CYP2C19 inhibition - 0.8485 84.85%
CYP2D6 inhibition - 0.8361 83.61%
CYP1A2 inhibition - 0.7018 70.18%
CYP2C8 inhibition + 0.4814 48.14%
CYP inhibitory promiscuity - 0.9003 90.03%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6017 60.17%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9115 91.15%
Skin irritation - 0.8008 80.08%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis + 0.7366 73.66%
Human Ether-a-go-go-Related Gene inhibition + 0.6456 64.56%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.6024 60.24%
skin sensitisation - 0.8939 89.39%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7602 76.02%
Acute Oral Toxicity (c) II 0.6222 62.22%
Estrogen receptor binding + 0.8555 85.55%
Androgen receptor binding + 0.7384 73.84%
Thyroid receptor binding - 0.5494 54.94%
Glucocorticoid receptor binding + 0.7550 75.50%
Aromatase binding + 0.7606 76.06%
PPAR gamma + 0.7813 78.13%
Honey bee toxicity - 0.7140 71.40%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9469 94.69%

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 99.58% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.30% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.59% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.91% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.96% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.51% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.86% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.19% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.12% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 91.74% 95.93%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 91.25% 97.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.98% 96.21%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.57% 85.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.21% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.95% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.66% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 88.26% 97.79%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.13% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.39% 92.62%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.27% 96.67%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 84.26% 83.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.28% 96.37%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.89% 92.94%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.51% 95.64%
CHEMBL4208 P20618 Proteasome component C5 80.70% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.10% 91.19%

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 126042
LOTUS LTS0254322
wikiData Q83126085