PlantaeDB Logo
Login Sign-up

Parnafungin C

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 0026f5af-2e08-4c46-b38c-06f984910457
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromenopyridines
IUPAC Name methyl (10S)-5,10-dihydroxy-3-methoxy-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)
SMILES (Isomeric)
InChI InChI=1S/C24H19NO9/c1-31-21-16-10(9-25-19-11(16)4-3-5-12(19)22(29)34-25)8-14-17(21)20(28)18-13(26)6-7-15(27)24(18,33-14)23(30)32-2/h3-5,8,15,27-28H,6-7,9H2,1-2H3/t15-,24?/m0/s1
InChI Key VFQOGIYDDKIDPB-FZADBTJQSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C24H19NO9
Molecular Weight 465.40 g/mol
Exact Mass 465.10598118 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 1.93
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Parnafungin C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9202 92.02%
Caco-2 - 0.8278 82.78%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6439 64.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8789 87.89%
OATP1B3 inhibitior + 0.9365 93.65%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8344 83.44%
P-glycoprotein inhibitior - 0.4329 43.29%
P-glycoprotein substrate + 0.6658 66.58%
CYP3A4 substrate + 0.7191 71.91%
CYP2C9 substrate + 0.6032 60.32%
CYP2D6 substrate - 0.8541 85.41%
CYP3A4 inhibition - 0.8838 88.38%
CYP2C9 inhibition - 0.7237 72.37%
CYP2C19 inhibition - 0.6998 69.98%
CYP2D6 inhibition - 0.8329 83.29%
CYP1A2 inhibition - 0.6249 62.49%
CYP2C8 inhibition + 0.7287 72.87%
CYP inhibitory promiscuity - 0.6968 69.68%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Danger 0.4923 49.23%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.9342 93.42%
Skin irritation - 0.7710 77.10%
Skin corrosion - 0.9244 92.44%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5355 53.55%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.5664 56.64%
skin sensitisation - 0.8265 82.65%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6618 66.18%
Acute Oral Toxicity (c) III 0.5551 55.51%
Estrogen receptor binding + 0.8169 81.69%
Androgen receptor binding + 0.6382 63.82%
Thyroid receptor binding + 0.6947 69.47%
Glucocorticoid receptor binding + 0.8929 89.29%
Aromatase binding + 0.7032 70.32%
PPAR gamma + 0.7342 73.42%
Honey bee toxicity - 0.8642 86.42%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.8117 81.17%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.94% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.85% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.75% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.21% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.84% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.14% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.46% 96.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 93.38% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.28% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.80% 94.45%
CHEMBL2535 P11166 Glucose transporter 91.70% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.44% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 90.48% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.97% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.76% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.68% 92.62%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.35% 93.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.87% 96.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.75% 99.17%
CHEMBL4302 P08183 P-glycoprotein 1 84.45% 92.98%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.52% 91.07%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.30% 97.21%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 82.72% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.23% 97.14%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.20% 97.50%
CHEMBL3085 P43003 Excitatory amino acid transporter 1 81.11% 94.67%
CHEMBL5028 O14672 ADAM10 80.76% 97.50%
CHEMBL261 P00915 Carbonic anhydrase I 80.70% 96.76%
CHEMBL4530 P00488 Coagulation factor XIII 80.61% 96.00%
CHEMBL1871 P10275 Androgen Receptor 80.44% 96.43%

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 102264289
LOTUS LTS0103670
wikiData Q105285517