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Arundifungin

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 6ba7d039-63e0-4d05-a260-70cf9fc3c9a4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 4-[[17-hydroxy-4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H56O8/c1-21(8-11-25(36)32(6,40)20-35)34(41)19-18-31(5)23-9-10-24-29(2,3)26(42-28(39)13-12-27(37)38)15-16-30(24,4)22(23)14-17-33(31,34)7/h21,24-26,35-36,40-41H,8-20H2,1-7H3,(H,37,38)
InChI Key GLRAJYAKZQKFPH-UHFFFAOYSA-N
Popularity 15 references in papers

Physical and Chemical Properties

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Molecular Formula C34H56O8
Molecular Weight 592.80 g/mol
Exact Mass 592.39751874 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 5.15
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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4-[[17-hydroxy-4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
4-[[17-hydroxy-4,4,10,13,14-pentamethyl-17-(4,5,6-trihydroxy-1,5-dimethyl-hexyl)-1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoic acid

2D Structure

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2D Structure of Arundifungin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9652 96.52%
Caco-2 - 0.8061 80.61%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8908 89.08%
OATP2B1 inhibitior - 0.5605 56.05%
OATP1B1 inhibitior + 0.7782 77.82%
OATP1B3 inhibitior - 0.2964 29.64%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6350 63.50%
BSEP inhibitior + 0.7611 76.11%
P-glycoprotein inhibitior + 0.6709 67.09%
P-glycoprotein substrate + 0.5123 51.23%
CYP3A4 substrate + 0.7031 70.31%
CYP2C9 substrate - 0.8129 81.29%
CYP2D6 substrate - 0.8803 88.03%
CYP3A4 inhibition - 0.8743 87.43%
CYP2C9 inhibition - 0.7414 74.14%
CYP2C19 inhibition - 0.9153 91.53%
CYP2D6 inhibition - 0.9486 94.86%
CYP1A2 inhibition - 0.9043 90.43%
CYP2C8 inhibition + 0.4671 46.71%
CYP inhibitory promiscuity - 0.9245 92.45%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7324 73.24%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9120 91.20%
Skin irritation + 0.5769 57.69%
Skin corrosion - 0.9525 95.25%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5285 52.85%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.9192 91.92%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7317 73.17%
Acute Oral Toxicity (c) III 0.7080 70.80%
Estrogen receptor binding + 0.6176 61.76%
Androgen receptor binding + 0.7255 72.55%
Thyroid receptor binding - 0.5115 51.15%
Glucocorticoid receptor binding + 0.6914 69.14%
Aromatase binding + 0.7217 72.17%
PPAR gamma + 0.6023 60.23%
Honey bee toxicity - 0.8078 80.78%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9924 99.24%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.07% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.29% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.25% 83.82%
CHEMBL2581 P07339 Cathepsin D 98.08% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.23% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 94.20% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.50% 94.45%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 90.03% 94.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.89% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.73% 96.47%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.62% 94.08%
CHEMBL340 P08684 Cytochrome P450 3A4 88.53% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.36% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.78% 93.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.54% 96.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.43% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.18% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.12% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.01% 96.90%
CHEMBL1907 P15144 Aminopeptidase N 84.55% 93.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.82% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.55% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.52% 95.56%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.03% 82.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.71% 89.50%
CHEMBL2996 Q05655 Protein kinase C delta 81.91% 97.79%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.87% 95.17%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 81.21% 94.97%
CHEMBL5028 O14672 ADAM10 80.08% 97.50%

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 3008973
LOTUS LTS0005150
wikiData Q77369916