PlantaeDB Logo
Login Sign-up

Moromycin B

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 0d8bcd69-c7c3-4184-88e8-b02bf1c64af0
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name (3R)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H30O10/c1-12-18(32)8-22-30(39-12)41-29-13(2)38-20(9-21(29)40-22)15-6-7-17-25(26(15)34)28(36)16-5-4-14-10-31(3,37)11-19(33)23(14)24(16)27(17)35/h4-7,12-13,20-22,29-30,34,37H,8-11H2,1-3H3/t12-,13+,20+,21+,22-,29+,30-,31+/m0/s1
InChI Key IVVLBSCKLIYBCU-GEMPFEMJSA-N
Popularity 5 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H30O10
Molecular Weight 562.60 g/mol
Exact Mass 562.18389715 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.75
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

Top
CHEBI:66404
(3R)-9-((1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo(8.4.0.03,8)tetradecan-12-yl)-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo(a)anthracene-1,7,12-trione
(3R)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
RefChem:926135
(3R)-9-((2S,4aS,5aR,7R,9R,9aR,10aR)-2,9-dimethyl-3-oxo-4,4a,5a,6,7,9,9a,10a-octahydrodipyrano(4,2-a:4',3'-e)(1,4)dioxin-7-yl)-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo(a)anthracene-1,7,12-trione
CHEMBL455774
SCHEMBL29631706
DTXSID601098684
1044869-33-1
Q27134961
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Moromycin B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9408 94.08%
Caco-2 - 0.7897 78.97%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6870 68.70%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.8281 82.81%
OATP1B3 inhibitior + 0.8697 86.97%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8893 88.93%
P-glycoprotein inhibitior + 0.7728 77.28%
P-glycoprotein substrate + 0.6815 68.15%
CYP3A4 substrate + 0.7109 71.09%
CYP2C9 substrate - 0.8106 81.06%
CYP2D6 substrate - 0.8526 85.26%
CYP3A4 inhibition - 0.8980 89.80%
CYP2C9 inhibition - 0.9085 90.85%
CYP2C19 inhibition - 0.9520 95.20%
CYP2D6 inhibition - 0.9564 95.64%
CYP1A2 inhibition - 0.7436 74.36%
CYP2C8 inhibition + 0.5295 52.95%
CYP inhibitory promiscuity - 0.9645 96.45%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5706 57.06%
Eye corrosion - 0.9937 99.37%
Eye irritation - 0.9190 91.90%
Skin irritation - 0.7086 70.86%
Skin corrosion - 0.9236 92.36%
Ames mutagenesis + 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6238 62.38%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8991 89.91%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.6886 68.86%
Acute Oral Toxicity (c) I 0.5028 50.28%
Estrogen receptor binding + 0.8211 82.11%
Androgen receptor binding + 0.6968 69.68%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7905 79.05%
Aromatase binding + 0.6725 67.25%
PPAR gamma + 0.7121 71.21%
Honey bee toxicity - 0.7410 74.10%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9873 98.73%

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 99.59% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.50% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.00% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.73% 95.56%
CHEMBL217 P14416 Dopamine D2 receptor 90.62% 95.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.47% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.19% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.99% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.47% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.34% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.28% 96.21%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.25% 93.04%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.22% 85.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.69% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.48% 85.14%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.01% 95.64%
CHEMBL240 Q12809 HERG 81.47% 89.76%
CHEMBL1902 P62942 FK506-binding protein 1A 81.33% 97.05%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.79% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.69% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.48% 86.33%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.28% 96.00%

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 25112054
LOTUS LTS0109057
wikiData Q27134961