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Fumagiringillin

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 ba93db39-1c85-4c48-a6e4-7ae1995ef774
Taxonomy Organoheterocyclic compounds > Isobenzofurans
IUPAC Name (2E,4E,6E,8E)-10-[[(3S,3aS,4S,5R,7aR)-7a-hydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-4-methoxy-3-methyl-1,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H36O8/c1-18(2)13-14-20(27)25(3)24-23(32-4)19(15-16-26(24,31)17-33-25)34-22(30)12-10-8-6-5-7-9-11-21(28)29/h5-13,19-20,23-24,27,31H,14-17H2,1-4H3,(H,28,29)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25-,26+/m1/s1
InChI Key CTJMHUNIVHCSLW-CVKHXQCASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H36O8
Molecular Weight 476.60 g/mol
Exact Mass 476.24101810 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.87
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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(2E,4E,6E,8E)-10-[[(3S,3aS,4S,5R,7aR)-7a-hydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-4-methoxy-3-methyl-1,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid

2D Structure

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2D Structure of Fumagiringillin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9780 97.80%
Caco-2 - 0.7872 78.72%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8466 84.66%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8654 86.54%
OATP1B3 inhibitior + 0.9566 95.66%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5907 59.07%
BSEP inhibitior + 0.9115 91.15%
P-glycoprotein inhibitior + 0.6465 64.65%
P-glycoprotein substrate - 0.5851 58.51%
CYP3A4 substrate + 0.6707 67.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9021 90.21%
CYP3A4 inhibition - 0.7525 75.25%
CYP2C9 inhibition - 0.6806 68.06%
CYP2C19 inhibition - 0.8713 87.13%
CYP2D6 inhibition - 0.9339 93.39%
CYP1A2 inhibition - 0.7389 73.89%
CYP2C8 inhibition - 0.5662 56.62%
CYP inhibitory promiscuity - 0.8957 89.57%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5713 57.13%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9503 95.03%
Skin irritation - 0.5960 59.60%
Skin corrosion - 0.9445 94.45%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4526 45.26%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5295 52.95%
skin sensitisation - 0.8752 87.52%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6373 63.73%
Acute Oral Toxicity (c) I 0.3256 32.56%
Estrogen receptor binding + 0.7693 76.93%
Androgen receptor binding + 0.6297 62.97%
Thyroid receptor binding + 0.7161 71.61%
Glucocorticoid receptor binding + 0.7742 77.42%
Aromatase binding + 0.5257 52.57%
PPAR gamma + 0.6968 69.68%
Honey bee toxicity - 0.7522 75.22%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity + 0.9519 95.19%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.10% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 97.96% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.56% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.42% 94.45%
CHEMBL3922 P50579 Methionine aminopeptidase 2 96.36% 97.28%
CHEMBL204 P00734 Thrombin 94.93% 96.01%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.84% 91.11%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 94.65% 89.05%
CHEMBL340 P08684 Cytochrome P450 3A4 91.83% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.43% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.11% 93.00%
CHEMBL2581 P07339 Cathepsin D 86.44% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.33% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.75% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.61% 91.07%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.57% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.44% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.37% 95.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.88% 96.47%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.70% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.43% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.42% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.13% 99.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.04% 98.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.95% 96.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.49% 97.47%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.35% 89.50%
CHEMBL5255 O00206 Toll-like receptor 4 80.20% 92.50%
CHEMBL5028 O14672 ADAM10 80.18% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.15% 92.62%

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 11488385
LOTUS LTS0252797
wikiData Q75059832