PlantaeDB Logo
Login Sign-up

Australifungin

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 526e86af-e8d7-49cc-bc9b-1cb7394079c8
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (4S,4aR,5S,7R,8R,8aS)-2,5,8-trihydroxy-4-[(Z)-3-hydroxyprop-2-enoyl]-4,7-dimethyl-3-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydronaphthalen-1-one
SMILES (Canonical) CCCCCCC(C)C1=C(C(=O)C2C(C1(C)C(=O)C=CO)C(CC(C2O)C)O)O
SMILES (Isomeric) CCCCCC[C@@H](C)C1=C(C(=O)[C@H]2[C@H]([C@]1(C)C(=O)/C=C\O)[C@H](C[C@H]([C@H]2O)C)O)O
InChI InChI=1S/C23H36O6/c1-5-6-7-8-9-13(2)18-22(29)21(28)17-19(15(25)12-14(3)20(17)27)23(18,4)16(26)10-11-24/h10-11,13-15,17,19-20,24-25,27,29H,5-9,12H2,1-4H3/b11-10-/t13-,14-,15+,17+,19-,20-,23-/m1/s1
InChI Key QURROFPXYUFYAZ-GFHGMWMXSA-N
Popularity 9 references in papers

Physical and Chemical Properties

Top
Molecular Formula C23H36O6
Molecular Weight 408.50 g/mol
Exact Mass 408.25118886 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.63
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

Top
CHEBI:65459
(4S,4aR,5S,7R,8R,8aS)-2,5,8-trihydroxy-4-[(2Z)-3-hydroxyprop-2-enoyl]-4,7-dimethyl-3-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydronaphthalen-1(4H)-one
CHEMBL512638
SCHEMBL1229477
BDBM50478534
(4S,4aR,5S,7R,8R,8aS)-2,5,8-trihydroxy-4-[(Z)-3-hydroxyprop-2-enoyl]-4,7-dimethyl-3-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydronaphthalen-1-one
Q27133902
(4S,4aR,5S,7R,8R,8aS)-2,5,8-trihydroxy-4-[(Z)-3-hydroxyprop-2-enoyl]-4,7-dimethyl-3-[(1R)-1-methylheptyl]-4a,5,6,7,8,8a-hexahydronaphthalen-1-one
1(4H)-Naphthalenone, 4a,5,6,7,8,8a-hexahydro-2,5,8-trihydroxy-4-[(2Z)-3-hydroxy-1-oxo-2-propenyl]-4,7-dimethyl-3-[(1R)-1-methylheptyl]-, (4S,4aR,5S,7R,8R,8aS)-

2D Structure

Top
2D Structure of Australifungin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9941 99.41%
Caco-2 - 0.5874 58.74%
Blood Brain Barrier + 0.7554 75.54%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7562 75.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8827 88.27%
OATP1B3 inhibitior + 0.9386 93.86%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7064 70.64%
BSEP inhibitior - 0.6678 66.78%
P-glycoprotein inhibitior - 0.7463 74.63%
P-glycoprotein substrate + 0.5579 55.79%
CYP3A4 substrate + 0.6329 63.29%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8721 87.21%
CYP3A4 inhibition + 0.5606 56.06%
CYP2C9 inhibition - 0.9200 92.00%
CYP2C19 inhibition - 0.8187 81.87%
CYP2D6 inhibition - 0.9243 92.43%
CYP1A2 inhibition - 0.9383 93.83%
CYP2C8 inhibition - 0.7337 73.37%
CYP inhibitory promiscuity - 0.8943 89.43%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6338 63.38%
Eye corrosion - 0.9941 99.41%
Eye irritation - 0.9683 96.83%
Skin irritation + 0.6671 66.71%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.7978 79.78%
Human Ether-a-go-go-Related Gene inhibition - 0.6660 66.60%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.5478 54.78%
skin sensitisation - 0.7660 76.60%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9281 92.81%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.4825 48.25%
Acute Oral Toxicity (c) III 0.4168 41.68%
Estrogen receptor binding - 0.6651 66.51%
Androgen receptor binding + 0.5964 59.64%
Thyroid receptor binding - 0.5622 56.22%
Glucocorticoid receptor binding + 0.6717 67.17%
Aromatase binding + 0.5758 57.58%
PPAR gamma - 0.5374 53.74%
Honey bee toxicity - 0.9096 90.96%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6686 66.86%
Fish aquatic toxicity + 0.9934 99.34%

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 97.62% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.60% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.99% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.07% 90.17%
CHEMBL299 P17252 Protein kinase C alpha 94.34% 98.03%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.30% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.92% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.59% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.13% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.87% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 90.35% 97.79%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.79% 97.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.02% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.73% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.14% 97.09%
CHEMBL230 P35354 Cyclooxygenase-2 87.06% 89.63%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.90% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.76% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.68% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.52% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.27% 96.90%
CHEMBL2514 O95665 Neurotensin receptor 2 83.96% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.41% 92.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.91% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.35% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.91% 98.75%

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 5276375
LOTUS LTS0048354
wikiData Q27133902