PlantaeDB Logo
Login Sign-up

2-deoxy-L-fucose-L-rhodinose-2-deoxy-L-fucose-beta-rhodomycinone

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

Top
Internal ID 118082d0-7770-4719-b769-d9a688976bb7
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (7S,9R,10R)-7-[(2R,4S,5S,6S)-5-[(2S,5S,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H48O16/c1-5-38(48)13-22(27-30(37(38)47)35(46)28-29(34(27)45)33(44)26-17(32(28)43)7-6-8-18(26)39)53-25-12-20(41)36(16(4)51-25)54-23-10-9-21(14(2)49-23)52-24-11-19(40)31(42)15(3)50-24/h6-8,14-16,19-25,31,36-37,39-42,45-48H,5,9-13H2,1-4H3/t14-,15-,16-,19-,20-,21-,22-,23-,24-,25-,31+,36+,37+,38+/m0/s1
InChI Key QRWUJDAZMPWAME-QEVHKHIGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H48O16
Molecular Weight 760.80 g/mol
Exact Mass 760.29423544 g/mol
Topological Polar Surface Area (TPSA) 251.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.86
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

Top
(7S,9R,10R)-7-[(2R,4S,5S,6S)-5-[(2S,5S,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
(7S,9R,10R)-7-((2R,4S,5S,6S)-5-((2S,5S,6S)-5-((2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
RefChem:86743
CHEMBL4173197
CHEBI:209422

2D Structure

Top
2D Structure of 2-deoxy-L-fucose-L-rhodinose-2-deoxy-L-fucose-beta-rhodomycinone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7385 73.85%
Caco-2 - 0.8737 87.37%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6624 66.24%
OATP2B1 inhibitior - 0.8655 86.55%
OATP1B1 inhibitior + 0.8614 86.14%
OATP1B3 inhibitior + 0.8029 80.29%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.5064 50.64%
P-glycoprotein inhibitior + 0.7075 70.75%
P-glycoprotein substrate + 0.8003 80.03%
CYP3A4 substrate + 0.7038 70.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8517 85.17%
CYP3A4 inhibition - 0.9082 90.82%
CYP2C9 inhibition - 0.9416 94.16%
CYP2C19 inhibition - 0.9188 91.88%
CYP2D6 inhibition - 0.9561 95.61%
CYP1A2 inhibition - 0.7937 79.37%
CYP2C8 inhibition - 0.6183 61.83%
CYP inhibitory promiscuity - 0.9655 96.55%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6990 69.90%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9085 90.85%
Skin irritation - 0.7275 72.75%
Skin corrosion - 0.9158 91.58%
Ames mutagenesis + 0.8746 87.46%
Human Ether-a-go-go-Related Gene inhibition - 0.4628 46.28%
Micronuclear - 0.7241 72.41%
Hepatotoxicity - 0.5271 52.71%
skin sensitisation - 0.8993 89.93%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7280 72.80%
Acute Oral Toxicity (c) III 0.3845 38.45%
Estrogen receptor binding + 0.8431 84.31%
Androgen receptor binding + 0.7411 74.11%
Thyroid receptor binding - 0.5321 53.21%
Glucocorticoid receptor binding + 0.7195 71.95%
Aromatase binding + 0.7441 74.41%
PPAR gamma + 0.7574 75.74%
Honey bee toxicity - 0.7446 74.46%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9729 97.29%

Targets

Top

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%
CHEMBL2581 P07339 Cathepsin D 98.42% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 97.59% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.40% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.96% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.62% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.39% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.33% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 94.70% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.05% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.51% 94.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.90% 97.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.61% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.27% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 88.14% 85.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.11% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.44% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 86.26% 90.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.47% 83.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.53% 92.62%
CHEMBL4208 P20618 Proteasome component C5 83.88% 90.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.40% 97.25%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.66% 96.37%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.82% 97.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.64% 92.88%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.08% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.11% 92.94%

Plants that contains it

Top
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

Top
PubChem 139589981
LOTUS LTS0008917
wikiData Q105226714