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Fusicomycin B

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 4e39d6c9-83c6-47bb-961e-518feebf3a37
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name [(2S)-2-[(1R,3R,6R,10S,11S,12R,14R)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradec-7-enyl]propyl] (2S)-2-[(2R,3R,5R,6S)-2-hydroxy-3,5-dimethyl-6-[(2S)-3-oxohexan-2-yl]oxan-2-yl]propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H60O8/c1-9-10-29(38)23(5)32-20(2)15-22(4)36(42,44-32)24(6)33(40)43-19-21(3)26-11-13-34(7)17-27-25(18-37)16-30(39)31(27)35(8,41)14-12-28(26)34/h12,20-27,30-32,37,39,41-42H,9-11,13-19H2,1-8H3/t20-,21-,22-,23-,24-,25+,26-,27-,30-,31+,32+,34-,35+,36-/m1/s1
InChI Key ONAHYSQENLUUJC-RDKJWPHDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H60O8
Molecular Weight 620.90 g/mol
Exact Mass 620.42881887 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.05
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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[(2S)-2-[(1R,3R,6R,10S,11S,12R,14R)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradec-7-enyl]propyl] (2S)-2-[(2R,3R,5R,6S)-2-hydroxy-3,5-dimethyl-6-[(2S)-3-oxohexan-2-yl]oxan-2-yl]propanoate
((2S)-2-((1R,3R,6R,10S,11S,12R,14R)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyl-6-tricyclo(9.3.0.03,7)tetradec-7-enyl)propyl) (2S)-2-((2R,3R,5R,6S)-2-hydroxy-3,5-dimethyl-6-((2S)-3-oxohexan-2-yl)oxan-2-yl)propanoate
(2S)-2-((1R,3R,6R,10S,11S,12R,14R)-10,12-Dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo(9.3.0.0,)tetradec-7-en-6-yl)propyl (2S)-2-((2R,3R,5R,6S)-2-hydroxy-3,5-dimethyl-6-((2S)-3-oxohexan-2-yl)oxan-2-yl)propanoic acid
(2S)-2-[(1R,3R,6R,10S,11S,12R,14R)-10,12-Dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo[9.3.0.0,]tetradec-7-en-6-yl]propyl (2S)-2-[(2R,3R,5R,6S)-2-hydroxy-3,5-dimethyl-6-[(2S)-3-oxohexan-2-yl]oxan-2-yl]propanoic acid
RefChem:141983
CHEBI:206909

2D Structure

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2D Structure of Fusicomycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9451 94.51%
Caco-2 - 0.8164 81.64%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7735 77.35%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.8435 84.35%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.8642 86.42%
P-glycoprotein inhibitior + 0.7339 73.39%
P-glycoprotein substrate + 0.7645 76.45%
CYP3A4 substrate + 0.7296 72.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8752 87.52%
CYP3A4 inhibition - 0.5875 58.75%
CYP2C9 inhibition - 0.8523 85.23%
CYP2C19 inhibition - 0.8958 89.58%
CYP2D6 inhibition - 0.9389 93.89%
CYP1A2 inhibition - 0.8240 82.40%
CYP2C8 inhibition + 0.5980 59.80%
CYP inhibitory promiscuity - 0.8732 87.32%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6702 67.02%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9232 92.32%
Skin irritation + 0.5105 51.05%
Skin corrosion - 0.9436 94.36%
Ames mutagenesis - 0.6078 60.78%
Human Ether-a-go-go-Related Gene inhibition - 0.3752 37.52%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6033 60.33%
skin sensitisation - 0.9215 92.15%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8822 88.22%
Acute Oral Toxicity (c) III 0.4995 49.95%
Estrogen receptor binding + 0.7428 74.28%
Androgen receptor binding + 0.7521 75.21%
Thyroid receptor binding - 0.5573 55.73%
Glucocorticoid receptor binding + 0.7319 73.19%
Aromatase binding + 0.6673 66.73%
PPAR gamma + 0.5879 58.79%
Honey bee toxicity - 0.7049 70.49%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5145 51.45%
Fish aquatic toxicity + 0.9567 95.67%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.50% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.51% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.33% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.07% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.55% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.52% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.88% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 92.13% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 90.25% 98.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.18% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.28% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.79% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.69% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 85.09% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.96% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 84.84% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.73% 93.56%
CHEMBL1871 P10275 Androgen Receptor 84.55% 96.43%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.70% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.22% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.17% 92.62%
CHEMBL5028 O14672 ADAM10 82.96% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.36% 94.45%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.35% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.18% 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 139589674
LOTUS LTS0181351
wikiData Q105194569