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fukanefuromarin E

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 2576e606-c696-40d3-b25b-05d84a6a04a7
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins
IUPAC Name (2S,3R)-7-methoxy-2,3-dimethyl-3-[(E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-enyl]-2H-furo[3,2-c]chromen-4-one
SMILES (Canonical) CC1C(C2=C(O1)C3=C(C=C(C=C3)OC)OC2=O)(C)CCC=C(C)CC4=CC(=CO4)C
SMILES (Isomeric) C[C@H]1[C@](C2=C(O1)C3=C(C=C(C=C3)OC)OC2=O)(C)CC/C=C(\C)/CC4=CC(=CO4)C
InChI InChI=1S/C25H28O5/c1-15(11-19-12-16(2)14-28-19)7-6-10-25(4)17(3)29-23-20-9-8-18(27-5)13-21(20)30-24(26)22(23)25/h7-9,12-14,17H,6,10-11H2,1-5H3/b15-7+/t17-,25-/m0/s1
InChI Key VQRPFWMTIIMDKU-KFRXIPAMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H28O5
Molecular Weight 408.50 g/mol
Exact Mass 408.19367399 g/mol
Topological Polar Surface Area (TPSA) 57.90 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.71
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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(2S*,3R*)-7-methoxy-2,3-dimethyl-3-[(3E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-en-1-yl]-2,3-dihydro-4H-furo[3,2-c]chromen-4-one
2,3-dihydro-7-methoxy-2S*,3R*-dimethyl-3-[4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl]-furo[3,2-c]coumarin
CHEBI:65925
Q27134424
(2S,3R)-2,3-Dimethyl-3-[(E)-4-methyl-5-(4-methyl-2-furyl)-3-pentenyl]-7-methoxy-2,3-dihydro-4H-furo[3,2-c][1]benzopyran-4-one
(2S,3R)-7-methoxy-2,3-dimethyl-3-[(E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-enyl]-2H-furo[3,2-c]chromen-4-one

2D Structure

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2D Structure of fukanefuromarin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9922 99.22%
Caco-2 + 0.6142 61.42%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Mitochondria 0.7688 76.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8796 87.96%
OATP1B3 inhibitior + 0.9199 91.99%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9714 97.14%
P-glycoprotein inhibitior + 0.8910 89.10%
P-glycoprotein substrate + 0.5129 51.29%
CYP3A4 substrate + 0.6828 68.28%
CYP2C9 substrate - 0.6273 62.73%
CYP2D6 substrate - 0.8322 83.22%
CYP3A4 inhibition - 0.6231 62.31%
CYP2C9 inhibition - 0.8325 83.25%
CYP2C19 inhibition - 0.6341 63.41%
CYP2D6 inhibition - 0.8751 87.51%
CYP1A2 inhibition - 0.5447 54.47%
CYP2C8 inhibition + 0.4903 49.03%
CYP inhibitory promiscuity + 0.5361 53.61%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5756 57.56%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9473 94.73%
Skin irritation - 0.7359 73.59%
Skin corrosion - 0.9457 94.57%
Ames mutagenesis - 0.5670 56.70%
Human Ether-a-go-go-Related Gene inhibition + 0.9332 93.32%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5701 57.01%
skin sensitisation - 0.8361 83.61%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9118 91.18%
Acute Oral Toxicity (c) I 0.3745 37.45%
Estrogen receptor binding + 0.7987 79.87%
Androgen receptor binding + 0.8103 81.03%
Thyroid receptor binding + 0.5970 59.70%
Glucocorticoid receptor binding + 0.8113 81.13%
Aromatase binding + 0.6710 67.10%
PPAR gamma + 0.7449 74.49%
Honey bee toxicity - 0.7206 72.06%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.50% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.98% 95.56%
CHEMBL1907 P15144 Aminopeptidase N 94.05% 93.31%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.63% 94.00%
CHEMBL2581 P07339 Cathepsin D 91.58% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 90.68% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.58% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.26% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.38% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.36% 94.45%
CHEMBL4581 P52732 Kinesin-like protein 1 88.11% 93.18%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.99% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.89% 97.09%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 84.48% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.44% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.43% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.85% 93.00%
CHEMBL3231 Q13464 Rho-associated protein kinase 1 83.72% 95.55%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.61% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.65% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.25% 100.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.56% 93.65%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.40% 95.50%

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.
Ferula fukanensis

Cross-Links

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PubChem 10476563
NPASS NPC163895
LOTUS LTS0225074
wikiData Q27134424