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Parnafungin A1

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 bf5a5fda-2c97-44c9-8d4e-62779165627a
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromenopyridines
IUPAC Name methyl (10S,11S)-3,5,10-trihydroxy-7,19-dioxo-12,18-dioxa-17-azahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(23),2,4(13),5,14,20(24),21-heptaene-11-carboxylate
SMILES (Canonical) COC(=O)C12C(CCC(=O)C1=C(C3=C(O2)C=C4CN5C6=C(C=CC=C6C4=C3O)C(=O)O5)O)O
SMILES (Isomeric) COC(=O)[C@@]12[C@H](CCC(=O)C1=C(C3=C(O2)C=C4CN5C6=C(C=CC=C6C4=C3O)C(=O)O5)O)O
InChI InChI=1S/C23H17NO9/c1-31-22(30)23-14(26)6-5-12(25)17(23)20(28)16-13(32-23)7-9-8-24-18-10(15(9)19(16)27)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 JYGGQRZQMPCWOX-LFVRLGFBSA-N
Popularity 2 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 (10S,11S)-3,5,10-trihydroxy-7,19-dioxo-12,18-dioxa-17-azahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(23),2,4(13),5,14,20(24),21-heptaene-11-carboxylate
methyl (10S,11S)-3,5,10-trihydroxy-7,19-dioxo-12,18-dioxa-17-azahexacyclo(15.6.1.02,15.04,13.06,11.020,24)tetracosa-1(23),2,4(13),5,14,20(24),21-heptaene-11-carboxylate
RefChem:170102
SCHEMBL13042306
SCHEMBL31261508
CHEBI:199280

2D Structure

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2D Structure of Parnafungin A1

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 - 0.8756 87.56%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6033 60.33%
OATP2B1 inhibitior - 0.7141 71.41%
OATP1B1 inhibitior + 0.8718 87.18%
OATP1B3 inhibitior + 0.9399 93.99%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7982 79.82%
P-glycoprotein inhibitior - 0.5249 52.49%
P-glycoprotein substrate + 0.6475 64.75%
CYP3A4 substrate + 0.7263 72.63%
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 + 0.7248 72.48%
CYP inhibitory promiscuity - 0.6409 64.09%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Danger 0.4753 47.53%
Eye corrosion - 0.9820 98.20%
Eye irritation - 0.9151 91.51%
Skin irritation - 0.7685 76.85%
Skin corrosion - 0.9216 92.16%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5283 52.83%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5164 51.64%
skin sensitisation - 0.8244 82.44%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6312 63.12%
Acute Oral Toxicity (c) III 0.5621 56.21%
Estrogen receptor binding + 0.8135 81.35%
Androgen receptor binding + 0.6463 64.63%
Thyroid receptor binding + 0.6766 67.66%
Glucocorticoid receptor binding + 0.8444 84.44%
Aromatase binding + 0.6772 67.72%
PPAR gamma + 0.7170 71.70%
Honey bee toxicity - 0.8359 83.59%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5400 54.00%
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 99.42% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.34% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.13% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.32% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.83% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.56% 95.56%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 93.96% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.58% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.43% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.69% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.96% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.62% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.24% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.36% 91.19%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.57% 93.03%
CHEMBL1951 P21397 Monoamine oxidase A 87.28% 91.49%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.21% 91.07%
CHEMBL2535 P11166 Glucose transporter 85.05% 98.75%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.22% 96.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.48% 92.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.41% 99.15%
CHEMBL5028 O14672 ADAM10 81.80% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.52% 99.17%

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 24886450
LOTUS LTS0162747
wikiData Q75065129