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Rhodomycin D

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 48d3a898-086f-4908-b8a0-63b9ec190dd4
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/t10-,12-,14-,15-,21-,22+,28+/m0/s1
InChI Key CADJZGPRUYOSGU-QWWLYEKJSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C28H31NO11
Molecular Weight 557.50 g/mol
Exact Mass 557.18971080 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 1.26
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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CHEBI:32096
C12426
AC1L9FA3
CHEMBL3302568
methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
D778-6
Q27114781
methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
methyl (1R,2R,4S)-4-[(3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy]-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

2D Structure

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2D Structure of Rhodomycin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7865 78.65%
Caco-2 - 0.8136 81.36%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Nucleus 0.7049 70.49%
OATP2B1 inhibitior - 0.7318 73.18%
OATP1B1 inhibitior + 0.9126 91.26%
OATP1B3 inhibitior + 0.9402 94.02%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8221 82.21%
P-glycoprotein inhibitior - 0.5325 53.25%
P-glycoprotein substrate + 0.8754 87.54%
CYP3A4 substrate + 0.6895 68.95%
CYP2C9 substrate - 0.8437 84.37%
CYP2D6 substrate - 0.8509 85.09%
CYP3A4 inhibition - 0.8577 85.77%
CYP2C9 inhibition - 0.9139 91.39%
CYP2C19 inhibition - 0.9261 92.61%
CYP2D6 inhibition - 0.9243 92.43%
CYP1A2 inhibition + 0.7486 74.86%
CYP2C8 inhibition - 0.7022 70.22%
CYP inhibitory promiscuity - 0.8922 89.22%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5916 59.16%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9323 93.23%
Skin irritation - 0.8017 80.17%
Skin corrosion - 0.9328 93.28%
Ames mutagenesis + 0.9900 99.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6449 64.49%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.6148 61.48%
skin sensitisation - 0.8844 88.44%
Respiratory toxicity + 0.9778 97.78%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6630 66.30%
Acute Oral Toxicity (c) II 0.6351 63.51%
Estrogen receptor binding + 0.8851 88.51%
Androgen receptor binding + 0.7761 77.61%
Thyroid receptor binding + 0.5364 53.64%
Glucocorticoid receptor binding + 0.8885 88.85%
Aromatase binding + 0.7982 79.82%
PPAR gamma + 0.8433 84.33%
Honey bee toxicity - 0.7408 74.08%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8851 88.51%

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 99.53% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.78% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.08% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.81% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.29% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.29% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.68% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 92.02% 95.93%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.55% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.55% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.94% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.26% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 88.18% 90.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.82% 92.88%
CHEMBL4208 P20618 Proteasome component C5 86.03% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.71% 94.45%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.94% 90.24%
CHEMBL2996 Q05655 Protein kinase C delta 83.79% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 83.36% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.28% 96.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.38% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.22% 90.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.96% 93.03%
CHEMBL3401 O75469 Pregnane X receptor 80.67% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.14% 100.00%

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 443828
LOTUS LTS0214546
wikiData Q27114781