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Goniotharvensin

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 6c3332a6-fd05-48fc-bd67-8cfb96b83d36
Taxonomy Organoheterocyclic compounds > Furopyrans
IUPAC Name (2R,3R,3aS,7aS)-3-hydroxy-2-phenyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C13H14O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-5,9,11-13,15H,6-7H2/t9-,11+,12+,13+/m0/s1
InChI Key LKCVKUFQGOCQGT-WKSBVSIWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C13H14O4
Molecular Weight 234.25 g/mol
Exact Mass 234.08920892 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.19
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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CHEMBL463412

2D Structure

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2D Structure of Goniotharvensin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9444 94.44%
Caco-2 + 0.7179 71.79%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7619 76.19%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9211 92.11%
OATP1B3 inhibitior + 0.9285 92.85%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8740 87.40%
P-glycoprotein inhibitior - 0.9131 91.31%
P-glycoprotein substrate - 0.9801 98.01%
CYP3A4 substrate - 0.5967 59.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7569 75.69%
CYP3A4 inhibition - 0.6950 69.50%
CYP2C9 inhibition - 0.6165 61.65%
CYP2C19 inhibition - 0.7821 78.21%
CYP2D6 inhibition - 0.8696 86.96%
CYP1A2 inhibition - 0.5957 59.57%
CYP2C8 inhibition - 0.8534 85.34%
CYP inhibitory promiscuity - 0.8855 88.55%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.3870 38.70%
Eye corrosion - 0.9752 97.52%
Eye irritation - 0.5576 55.76%
Skin irritation - 0.6337 63.37%
Skin corrosion - 0.9242 92.42%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6725 67.25%
Micronuclear - 0.5841 58.41%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8578 85.78%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.6599 65.99%
Acute Oral Toxicity (c) I 0.4525 45.25%
Estrogen receptor binding - 0.6168 61.68%
Androgen receptor binding - 0.7128 71.28%
Thyroid receptor binding - 0.8183 81.83%
Glucocorticoid receptor binding - 0.8160 81.60%
Aromatase binding - 0.8670 86.70%
PPAR gamma - 0.6186 61.86%
Honey bee toxicity - 0.9298 92.98%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity - 0.4446 44.46%

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 95.35% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.12% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.32% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 88.46% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.47% 97.09%
CHEMBL2581 P07339 Cathepsin D 85.97% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.62% 96.09%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 82.18% 95.48%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.92% 89.00%

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.
Garcinia scortechinii
Goniothalamus aruensis

Cross-Links

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PubChem 10263423
LOTUS LTS0167440
wikiData Q104957249