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Parnafungin B2

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 3e42daaf-0988-4f5f-99ed-4e76b9a0d711
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromenopyridines
IUPAC Name methyl (5R,6S)-6,11,13-trihydroxy-9,19-dioxo-4,18-dioxa-17-azahexacyclo[15.6.1.02,15.03,12.05,10.020,24]tetracosa-1(23),2,10,12,14,20(24),21-heptaene-5-carboxylate
SMILES (Canonical) COC(=O)C12C(CCC(=O)C1=C(C3=C(C=C4CN5C6=C(C=CC=C6C4=C3O2)C(=O)O5)O)O)O
SMILES (Isomeric) COC(=O)[C@]12[C@H](CCC(=O)C1=C(C3=C(C=C4CN5C6=C(C=CC=C6C4=C3O2)C(=O)O5)O)O)O
InChI InChI=1S/C23H17NO9/c1-31-22(30)23-14(27)6-5-12(25)17(23)19(28)16-13(26)7-9-8-24-18-10(15(9)20(16)32-23)3-2-4-11(18)21(29)33-24/h2-4,7,14,26-28H,5-6,8H2,1H3/t14-,23-/m0/s1
InChI Key VKIBJBJCHRTKAT-PSLXWICFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H17NO9
Molecular Weight 451.40 g/mol
Exact Mass 451.09033112 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.63
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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methyl (5R,6S)-6,11,13-trihydroxy-9,19-dioxo-4,18-dioxa-17-azahexacyclo[15.6.1.02,15.03,12.05,10.020,24]tetracosa-1(23),2,10,12,14,20(24),21-heptaene-5-carboxylate
Methyl (5R,6S)-6,11,13-trihydroxy-9,19-dioxo-4,18-dioxa-17-azahexacyclo(15.6.1.0,.0,.0,.0,)tetracosa-1(24),2,10,12,14,20,22-heptaene-5-carboxylic acid
methyl (5R,6S)-6,11,13-trihydroxy-9,19-dioxo-4,18-dioxa-17-azahexacyclo(15.6.1.02,15.03,12.05,10.020,24)tetracosa-1(23),2,10,12,14,20(24),21-heptaene-5-carboxylate
Methyl (5R,6S)-6,11,13-trihydroxy-9,19-dioxo-4,18-dioxa-17-azahexacyclo[15.6.1.0,.0,.0,.0,]tetracosa-1(24),2,10,12,14,20,22-heptaene-5-carboxylic acid
RefChem:170105
SCHEMBL13042305
CHEBI:213855

2D Structure

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2D Structure of Parnafungin B2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9044 90.44%
Caco-2 - 0.8699 86.99%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6033 60.33%
OATP2B1 inhibitior - 0.7184 71.84%
OATP1B1 inhibitior + 0.8822 88.22%
OATP1B3 inhibitior + 0.9399 93.99%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.5307 53.07%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate + 0.6723 67.23%
CYP3A4 substrate + 0.7257 72.57%
CYP2C9 substrate - 0.5824 58.24%
CYP2D6 substrate - 0.8540 85.40%
CYP3A4 inhibition - 0.9067 90.67%
CYP2C9 inhibition - 0.7048 70.48%
CYP2C19 inhibition - 0.7010 70.10%
CYP2D6 inhibition - 0.8344 83.44%
CYP1A2 inhibition - 0.6276 62.76%
CYP2C8 inhibition + 0.6822 68.22%
CYP inhibitory promiscuity - 0.6409 64.09%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Danger 0.4753 47.53%
Eye corrosion - 0.9820 98.20%
Eye irritation - 0.9010 90.10%
Skin irritation - 0.7685 76.85%
Skin corrosion - 0.9216 92.16%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5467 54.67%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5414 54.14%
skin sensitisation - 0.8244 82.44%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.4760 47.60%
Acute Oral Toxicity (c) III 0.5621 56.21%
Estrogen receptor binding + 0.7711 77.11%
Androgen receptor binding + 0.6664 66.64%
Thyroid receptor binding + 0.5376 53.76%
Glucocorticoid receptor binding + 0.8197 81.97%
Aromatase binding + 0.6339 63.39%
PPAR gamma + 0.6899 68.99%
Honey bee toxicity - 0.8493 84.93%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.7421 74.21%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.83% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.35% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.02% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.09% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.79% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.24% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.13% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.08% 96.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 94.12% 96.00%
CHEMBL1951 P21397 Monoamine oxidase A 93.41% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.52% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.01% 93.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.72% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.46% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 87.12% 91.19%
CHEMBL2535 P11166 Glucose transporter 86.92% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.61% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.94% 99.15%
CHEMBL3085 P43003 Excitatory amino acid transporter 1 85.65% 94.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.21% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.17% 91.07%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.15% 97.21%
CHEMBL5028 O14672 ADAM10 82.91% 97.50%
CHEMBL261 P00915 Carbonic anhydrase I 82.84% 96.76%
CHEMBL4208 P20618 Proteasome component C5 81.30% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.64% 99.17%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.00% 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 25196337
LOTUS LTS0037200
wikiData Q77496143