PlantaeDB Logo
Login Sign-up

Lactonamycin Z

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 d828d9c9-0cf9-4e3e-a88e-264bb7635a5f
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name 15-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-2,9-dihydroxy-18-methoxy-6-methyl-17,21-dioxa-6-azahexacyclo[11.10.0.03,11.04,8.015,22.018,22]tricosa-1(13),2,4(8),9,11-pentaene-7,14,20,23-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H27NO13/c1-10-21(33)15(31)6-17(40-10)42-26-9-39-27(38-3)7-16(32)41-28(26,27)24(36)20-12(23(26)35)4-11-5-14(30)19-13(18(11)22(20)34)8-29(2)25(19)37/h4-5,10,15,17,21,30-31,33-34H,6-9H2,1-3H3
InChI Key FUPCTCUEYKCRGQ-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H27NO13
Molecular Weight 585.50 g/mol
Exact Mass 585.14823992 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.11
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Lactonamycin Z

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6957 69.57%
Caco-2 - 0.7885 78.85%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.5476 54.76%
OATP2B1 inhibitior - 0.7212 72.12%
OATP1B1 inhibitior + 0.8405 84.05%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8933 89.33%
P-glycoprotein inhibitior + 0.6619 66.19%
P-glycoprotein substrate + 0.7496 74.96%
CYP3A4 substrate + 0.7149 71.49%
CYP2C9 substrate - 0.8038 80.38%
CYP2D6 substrate - 0.8732 87.32%
CYP3A4 inhibition - 0.6149 61.49%
CYP2C9 inhibition - 0.7874 78.74%
CYP2C19 inhibition - 0.7996 79.96%
CYP2D6 inhibition - 0.8823 88.23%
CYP1A2 inhibition - 0.8571 85.71%
CYP2C8 inhibition + 0.6226 62.26%
CYP inhibitory promiscuity - 0.9558 95.58%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4861 48.61%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9243 92.43%
Skin irritation - 0.7966 79.66%
Skin corrosion - 0.9409 94.09%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5949 59.49%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8787 87.87%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.6364 63.64%
Acute Oral Toxicity (c) III 0.5071 50.71%
Estrogen receptor binding + 0.8167 81.67%
Androgen receptor binding + 0.7330 73.30%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7700 77.00%
Aromatase binding + 0.7748 77.48%
PPAR gamma + 0.7077 70.77%
Honey bee toxicity - 0.6876 68.76%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9504 95.04%

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 99.15% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.72% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 96.25% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.08% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.92% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.31% 86.33%
CHEMBL4208 P20618 Proteasome component C5 91.68% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.06% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.76% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.89% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.46% 94.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.86% 95.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.62% 90.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.54% 89.34%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.98% 94.42%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.14% 97.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.37% 85.11%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.36% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.34% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.29% 96.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.86% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.01% 92.94%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.92% 91.03%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.57% 97.21%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.54% 97.31%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.16% 93.65%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.62% 95.53%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.30% 80.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.15% 89.50%
CHEMBL2056 P21728 Dopamine D1 receptor 80.98% 91.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.44% 100.00%

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 72788429
LOTUS LTS0251686
wikiData Q77422136