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Desoxygaliellalactone

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 aafac355-27f4-4b8f-84d3-47cf9b140e83
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name (4R,7R,9S,11R)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H14O2/c1-6-4-7-2-3-9-10(7)8(5-6)11(12)13-9/h5-7,9-10H,2-4H2,1H3/t6-,7+,9+,10+/m0/s1
InChI Key BTDFZQUXKISOCL-MVHNUAHISA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C11H14O2
Molecular Weight 178.23 g/mol
Exact Mass 178.099379685 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.90
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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(4R,7R,9S,11R)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

2D Structure

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2D Structure of Desoxygaliellalactone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.7534 75.34%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Plasma membrane 0.5951 59.51%
OATP2B1 inhibitior - 0.8515 85.15%
OATP1B1 inhibitior + 0.9305 93.05%
OATP1B3 inhibitior + 0.9682 96.82%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior - 0.9662 96.62%
P-glycoprotein inhibitior - 0.9400 94.00%
P-glycoprotein substrate - 0.8769 87.69%
CYP3A4 substrate - 0.5644 56.44%
CYP2C9 substrate - 0.8201 82.01%
CYP2D6 substrate - 0.8778 87.78%
CYP3A4 inhibition - 0.8455 84.55%
CYP2C9 inhibition - 0.9205 92.05%
CYP2C19 inhibition - 0.5594 55.94%
CYP2D6 inhibition - 0.9445 94.45%
CYP1A2 inhibition + 0.5963 59.63%
CYP2C8 inhibition - 0.9134 91.34%
CYP inhibitory promiscuity - 0.8029 80.29%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4861 48.61%
Eye corrosion - 0.6778 67.78%
Eye irritation - 0.7386 73.86%
Skin irritation - 0.5992 59.92%
Skin corrosion - 0.9719 97.19%
Ames mutagenesis - 0.7537 75.37%
Human Ether-a-go-go-Related Gene inhibition - 0.6422 64.22%
Micronuclear - 0.8400 84.00%
Hepatotoxicity + 0.7963 79.63%
skin sensitisation + 0.6337 63.37%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.5760 57.60%
Acute Oral Toxicity (c) III 0.7179 71.79%
Estrogen receptor binding - 0.7022 70.22%
Androgen receptor binding - 0.5074 50.74%
Thyroid receptor binding - 0.7877 78.77%
Glucocorticoid receptor binding - 0.8272 82.72%
Aromatase binding - 0.8711 87.11%
PPAR gamma - 0.8726 87.26%
Honey bee toxicity - 0.8767 87.67%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9321 93.21%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.73% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.42% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.84% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.53% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.75% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.44% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.91% 86.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.78% 94.80%

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 10374997
LOTUS LTS0263115
wikiData Q59067514