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Longianone

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 a89ca9ad-4532-46f4-aebc-db70eb88fbaa
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name 1,7-dioxaspiro[4.4]non-2-ene-4,8-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C7H6O4/c8-5-1-2-11-7(5)3-6(9)10-4-7/h1-2H,3-4H2
InChI Key VVAVPMFPYRLMED-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C7H6O4
Molecular Weight 154.12 g/mol
Exact Mass 154.02660867 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP -0.50
Atomic LogP (AlogP) -0.21
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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1,7-dioxaspiro[4.4]non-2-ene-4,8-dione
1,7-dioxaspiro(4.4)non-2-ene-4,8-dione
RefChem:154003
SCHEMBL29504063

2D Structure

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2D Structure of Longianone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9775 97.75%
Caco-2 + 0.6502 65.02%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Mitochondria 0.7353 73.53%
OATP2B1 inhibitior - 0.8606 86.06%
OATP1B1 inhibitior + 0.9620 96.20%
OATP1B3 inhibitior + 0.9560 95.60%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9114 91.14%
P-glycoprotein inhibitior - 0.9896 98.96%
P-glycoprotein substrate - 0.9465 94.65%
CYP3A4 substrate - 0.6324 63.24%
CYP2C9 substrate - 0.8050 80.50%
CYP2D6 substrate - 0.8526 85.26%
CYP3A4 inhibition - 0.8997 89.97%
CYP2C9 inhibition - 0.9335 93.35%
CYP2C19 inhibition - 0.9189 91.89%
CYP2D6 inhibition - 0.9354 93.54%
CYP1A2 inhibition - 0.9006 90.06%
CYP2C8 inhibition - 0.9543 95.43%
CYP inhibitory promiscuity - 0.9646 96.46%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9143 91.43%
Carcinogenicity (trinary) Non-required 0.5255 52.55%
Eye corrosion - 0.7383 73.83%
Eye irritation + 0.9847 98.47%
Skin irritation - 0.6803 68.03%
Skin corrosion - 0.7210 72.10%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8638 86.38%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.7867 78.67%
Respiratory toxicity - 0.7000 70.00%
Reproductive toxicity - 0.6111 61.11%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.8295 82.95%
Acute Oral Toxicity (c) III 0.5575 55.75%
Estrogen receptor binding - 0.8757 87.57%
Androgen receptor binding - 0.6227 62.27%
Thyroid receptor binding - 0.8730 87.30%
Glucocorticoid receptor binding - 0.8330 83.30%
Aromatase binding - 0.6967 69.67%
PPAR gamma - 0.7414 74.14%
Honey bee toxicity - 0.8437 84.37%
Biodegradation + 0.6000 60.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.6492 64.92%

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 93.73% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.66% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.57% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.72% 96.77%
CHEMBL230 P35354 Cyclooxygenase-2 85.91% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.83% 94.45%

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.
Taxus mairei

Cross-Links

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PubChem 10582980
LOTUS LTS0095795
wikiData Q105297566