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Flavofungin

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 807ee141-2839-4d63-979f-c9b93c915dd0
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3E,5E,7E,9E,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-15,31-dimethyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H60O10/c1-5-25(2)37-26(3)17-18-28(38)19-29(39)20-30(40)21-31(41)22-32(42)23-33(43)24-35(45)27(4)34(44)15-13-11-9-7-6-8-10-12-14-16-36(46)47-37/h6-14,16-18,25-35,37-45H,5,15,19-24H2,1-4H3/b8-6+,9-7+,12-10+,13-11+,16-14+,18-17+
InChI Key JJEXXRLQYFLSMX-LREHYBSCSA-N
Popularity 18 references in papers

Physical and Chemical Properties

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Molecular Formula C37H60O10
Molecular Weight 664.90 g/mol
Exact Mass 664.41864811 g/mol
Topological Polar Surface Area (TPSA) 188.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 3.19
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 2

Synonyms

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11006-22-7
(3E,5E,7E,9E,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-15,31-dimethyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one
RefChem:921644
DTXSID601053878
Faeriefungin B
Flavofungin (1:10)
123166-68-7
SCHEMBL29711016

2D Structure

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2D Structure of Flavofungin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9047 90.47%
Caco-2 - 0.8565 85.65%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4903 49.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7460 74.60%
OATP1B3 inhibitior + 0.9456 94.56%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7177 71.77%
P-glycoprotein inhibitior + 0.5716 57.16%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6230 62.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8994 89.94%
CYP3A4 inhibition + 0.5474 54.74%
CYP2C9 inhibition - 0.8882 88.82%
CYP2C19 inhibition - 0.7222 72.22%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.8988 89.88%
CYP2C8 inhibition - 0.7608 76.08%
CYP inhibitory promiscuity - 0.9158 91.58%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.7058 70.58%
Eye corrosion - 0.9747 97.47%
Eye irritation - 0.9297 92.97%
Skin irritation - 0.5550 55.50%
Skin corrosion - 0.8866 88.66%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8644 86.44%
Micronuclear - 0.6941 69.41%
Hepatotoxicity - 0.5146 51.46%
skin sensitisation - 0.7133 71.33%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity - 0.5730 57.30%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8182 81.82%
Acute Oral Toxicity (c) III 0.5487 54.87%
Estrogen receptor binding + 0.7632 76.32%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5864 58.64%
Aromatase binding - 0.5498 54.98%
PPAR gamma + 0.6468 64.68%
Honey bee toxicity - 0.8059 80.59%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9043 90.43%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.44% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.33% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.89% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.68% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.23% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.35% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.69% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.06% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.02% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.53% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.30% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 82.24% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.73% 89.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.42% 95.89%

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 6441204
LOTUS LTS0056056
wikiData Q105129611