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Fattiviracin FV-13

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 31676661-2be2-4f5a-965c-fbcf862bd563
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 9,10,11,20,21,22-hexahydroxy-3-[20-hydroxy-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosyl]-14-[24-hydroxy-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosyl]-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C76H140O28/c1-49(79)35-27-19-12-11-17-23-31-39-51(97-73-69(91)65(87)61(83)55(45-77)101-73)37-29-21-13-7-4-3-5-8-15-24-33-41-53-43-59(81)95-47-58-64(86)68(90)72(94)76(104-58)100-54(44-60(82)96-48-57-63(85)67(89)71(93)75(99-53)103-57)42-34-25-16-10-6-9-14-22-30-38-52(40-32-26-18-20-28-36-50(2)80)98-74-70(92)66(88)62(84)56(46-78)102-74/h49-58,61-80,83-94H,3-48H2,1-2H3
InChI Key DQDXNMHWHSXPHF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C76H140O28
Molecular Weight 1501.90 g/mol
Exact Mass 1500.95311381 g/mol
Topological Polar Surface Area (TPSA) 450.00 Ų
XlogP 9.30
Atomic LogP (AlogP) 4.99
H-Bond Acceptor 28
H-Bond Donor 16
Rotatable Bonds 50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Fattiviracin FV-13

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8232 82.32%
Caco-2 - 0.8604 86.04%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8001 80.01%
OATP2B1 inhibitior - 0.8626 86.26%
OATP1B1 inhibitior + 0.9009 90.09%
OATP1B3 inhibitior + 0.8976 89.76%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9211 92.11%
P-glycoprotein inhibitior + 0.7395 73.95%
P-glycoprotein substrate - 0.5107 51.07%
CYP3A4 substrate + 0.6530 65.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8911 89.11%
CYP3A4 inhibition - 0.7990 79.90%
CYP2C9 inhibition - 0.9380 93.80%
CYP2C19 inhibition - 0.9178 91.78%
CYP2D6 inhibition - 0.9461 94.61%
CYP1A2 inhibition - 0.9050 90.50%
CYP2C8 inhibition - 0.7430 74.30%
CYP inhibitory promiscuity - 0.9912 99.12%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7618 76.18%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.8985 89.85%
Skin irritation - 0.7945 79.45%
Skin corrosion - 0.9647 96.47%
Ames mutagenesis - 0.6537 65.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8040 80.40%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6195 61.95%
skin sensitisation - 0.9485 94.85%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity - 0.5222 52.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.4865 48.65%
Acute Oral Toxicity (c) III 0.5689 56.89%
Estrogen receptor binding + 0.7896 78.96%
Androgen receptor binding + 0.6618 66.18%
Thyroid receptor binding - 0.5193 51.93%
Glucocorticoid receptor binding + 0.6866 68.66%
Aromatase binding + 0.6166 61.66%
PPAR gamma + 0.7226 72.26%
Honey bee toxicity - 0.6959 69.59%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.7843 78.43%
Fish aquatic toxicity + 0.8194 81.94%

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
CHEMBL220 P22303 Acetylcholinesterase 98.88% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.39% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.20% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.42% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 93.59% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.97% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.75% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 88.32% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.73% 96.47%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.14% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.95% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.98% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.94% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.61% 90.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.05% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.01% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.96% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.45% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.28% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 82.78% 92.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.48% 95.83%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.22% 97.25%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.21% 94.66%
CHEMBL2996 Q05655 Protein kinase C delta 80.16% 97.79%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.11% 96.61%

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 85112559
LOTUS LTS0148085
wikiData Q104986879