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Fujikurin D

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 660c48cb-502e-40f9-85ad-dd0954290d1c
Taxonomy Organoheterocyclic compounds > Lactones > Delta valerolactones
IUPAC Name (3E)-3-(1-hydroxy-2-methylbutylidene)-5,6-dimethyloxane-2,4-dione
SMILES (Canonical) CCC(C)C(=C1C(=O)C(C(OC1=O)C)C)O
SMILES (Isomeric) CCC(C)/C(=C\1/C(=O)C(C(OC1=O)C)C)/O
InChI InChI=1S/C12H18O4/c1-5-6(2)10(13)9-11(14)7(3)8(4)16-12(9)15/h6-8,13H,5H2,1-4H3/b10-9+
InChI Key HRHXOJYXAMLRQF-MDZDMXLPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C12H18O4
Molecular Weight 226.27 g/mol
Exact Mass 226.12050905 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.00
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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CHEBI:156547
(3E)-3-(1-hydroxy-2-methylbutylidene)-5,6-dimethyloxane-2,4-dione
RefChem:141598
(3E)-3-(1-hydroxy-2-methylbutylidene)-5,6-dimethyldihydro-2H-pyran-2,4(3H)-dione
CHEMBL3597517

2D Structure

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2D Structure of Fujikurin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9643 96.43%
Caco-2 - 0.5567 55.67%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7532 75.32%
OATP2B1 inhibitior - 0.8511 85.11%
OATP1B1 inhibitior + 0.8195 81.95%
OATP1B3 inhibitior + 0.9608 96.08%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.8682 86.82%
P-glycoprotein inhibitior - 0.9027 90.27%
P-glycoprotein substrate - 0.9143 91.43%
CYP3A4 substrate - 0.6436 64.36%
CYP2C9 substrate - 0.6069 60.69%
CYP2D6 substrate - 0.8939 89.39%
CYP3A4 inhibition - 0.8355 83.55%
CYP2C9 inhibition - 0.8297 82.97%
CYP2C19 inhibition - 0.7521 75.21%
CYP2D6 inhibition - 0.9388 93.88%
CYP1A2 inhibition - 0.9386 93.86%
CYP2C8 inhibition - 0.9648 96.48%
CYP inhibitory promiscuity - 0.8981 89.81%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8228 82.28%
Carcinogenicity (trinary) Non-required 0.5500 55.00%
Eye corrosion - 0.9522 95.22%
Eye irritation - 0.7544 75.44%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9085 90.85%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6634 66.34%
Micronuclear - 0.5200 52.00%
Hepatotoxicity + 0.6927 69.27%
skin sensitisation - 0.6800 68.00%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity - 0.5333 53.33%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.6464 64.64%
Acute Oral Toxicity (c) II 0.4578 45.78%
Estrogen receptor binding - 0.5622 56.22%
Androgen receptor binding - 0.6876 68.76%
Thyroid receptor binding + 0.5159 51.59%
Glucocorticoid receptor binding - 0.8310 83.10%
Aromatase binding - 0.8718 87.18%
PPAR gamma - 0.8274 82.74%
Honey bee toxicity - 0.9646 96.46%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9413 94.13%

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
CHEMBL2581 P07339 Cathepsin D 94.66% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.02% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.04% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.47% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.14% 96.47%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.79% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.39% 93.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 122183676
LOTUS LTS0143865
wikiData Q77310147