PlantaeDB Logo
Login Sign-up

(+/-)-Terreic acid

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

Top
Internal ID 337de05d-c60a-453f-9458-e70638b854ea
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name 3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C7H6O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h6-8H,1H3
InChI Key ATFNSNUJZOYXFC-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C7H6O4
Molecular Weight 154.12 g/mol
Exact Mass 154.02660867 g/mol
Topological Polar Surface Area (TPSA) 66.90 Ų
XlogP -0.20
Atomic LogP (AlogP) -0.26
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

Top
(+/-)-Terreic acid
SCHEMBL51230
AKOS040744923
SB45063
J-004490
5,6-epoxy-2-hydroxy-3-methyl-2-cyclo-hexene-1,4-dione
15255-24-0

2D Structure

Top
2D Structure of (+/-)-Terreic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9739 97.39%
Caco-2 - 0.8704 87.04%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.6654 66.54%
OATP2B1 inhibitior - 0.8622 86.22%
OATP1B1 inhibitior + 0.9114 91.14%
OATP1B3 inhibitior + 0.9744 97.44%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9697 96.97%
P-glycoprotein inhibitior - 0.9510 95.10%
P-glycoprotein substrate - 0.9905 99.05%
CYP3A4 substrate - 0.6471 64.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8769 87.69%
CYP3A4 inhibition - 0.9370 93.70%
CYP2C9 inhibition - 0.9218 92.18%
CYP2C19 inhibition - 0.5050 50.50%
CYP2D6 inhibition - 0.9369 93.69%
CYP1A2 inhibition - 0.9045 90.45%
CYP2C8 inhibition - 0.9835 98.35%
CYP inhibitory promiscuity - 0.9029 90.29%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8543 85.43%
Carcinogenicity (trinary) Non-required 0.5242 52.42%
Eye corrosion - 0.8996 89.96%
Eye irritation + 0.6624 66.24%
Skin irritation + 0.6248 62.48%
Skin corrosion - 0.8379 83.79%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8006 80.06%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.8158 81.58%
skin sensitisation - 0.6178 61.78%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.8174 81.74%
Acute Oral Toxicity (c) II 0.4096 40.96%
Estrogen receptor binding - 0.6824 68.24%
Androgen receptor binding - 0.6119 61.19%
Thyroid receptor binding - 0.5566 55.66%
Glucocorticoid receptor binding - 0.8572 85.72%
Aromatase binding - 0.7983 79.83%
PPAR gamma - 0.7198 71.98%
Honey bee toxicity - 0.9844 98.44%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.7817 78.17%

Targets

Top

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 89.84% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.38% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.76% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.73% 99.23%
CHEMBL2581 P07339 Cathepsin D 82.12% 98.95%

Plants that contains it

Top
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

Top
PubChem 4561942
LOTUS LTS0179405
wikiData Q104918377