PlantaeDB Logo
Login Sign-up

Corticrocin

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 dee83b9b-e56b-4771-83e6-6d8a73803f2b
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
IUPAC Name (2E,4E,6E,8E,10E,12E)-tetradeca-2,4,6,8,10,12-hexaenedioic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C14H14O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H,(H,15,16)(H,17,18)/b3-1+,4-2+,7-5+,8-6+,11-9+,12-10+
InChI Key PXPBPRNNNVMUEY-CZBFJCMTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C14H14O4
Molecular Weight 246.26 g/mol
Exact Mass 246.08920892 g/mol
Topological Polar Surface Area (TPSA) 74.60 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.49
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

Top
VBK1TSG361
UNII-VBK1TSG361
505-53-3
(2E,4E,6E,8E,10E,12E)-tetradeca-2,4,6,8,10,12-hexaenedioic acid
2,4,6,8,10,12-Tetradecahexaenedioic acid, (all-E)-
(2E,4E,6E,8E,10E,12E)-2,4,6,8,10,12-Tetradecahexaenedioic acid
2,4,6,8,10,12-Tetradecahexaenedioic acid, (2E,4E,6E,8E,10E,12E)-
2E,4E,6E,8E,10E,12E-tetradecahexaenedioic acid
RefChem:128087
SCHEMBL31715809
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Corticrocin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8895 88.95%
Caco-2 + 0.5480 54.80%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7863 78.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9677 96.77%
OATP1B3 inhibitior + 0.9610 96.10%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.8379 83.79%
P-glycoprotein inhibitior - 0.9592 95.92%
P-glycoprotein substrate - 0.9966 99.66%
CYP3A4 substrate - 0.7904 79.04%
CYP2C9 substrate - 0.7842 78.42%
CYP2D6 substrate - 0.9008 90.08%
CYP3A4 inhibition - 0.9554 95.54%
CYP2C9 inhibition - 0.9490 94.90%
CYP2C19 inhibition - 0.9773 97.73%
CYP2D6 inhibition - 0.9606 96.06%
CYP1A2 inhibition - 0.9659 96.59%
CYP2C8 inhibition - 0.9887 98.87%
CYP inhibitory promiscuity - 0.9899 98.99%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.6156 61.56%
Carcinogenicity (trinary) Non-required 0.7191 71.91%
Eye corrosion + 0.8795 87.95%
Eye irritation + 0.9528 95.28%
Skin irritation + 0.7982 79.82%
Skin corrosion + 0.7401 74.01%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8401 84.01%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation + 0.5814 58.14%
Respiratory toxicity - 0.8000 80.00%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity - 0.8875 88.75%
Nephrotoxicity + 0.5700 57.00%
Acute Oral Toxicity (c) III 0.7762 77.62%
Estrogen receptor binding + 0.7648 76.48%
Androgen receptor binding - 0.8023 80.23%
Thyroid receptor binding - 0.7128 71.28%
Glucocorticoid receptor binding - 0.6071 60.71%
Aromatase binding + 0.7070 70.70%
PPAR gamma + 0.7546 75.46%
Honey bee toxicity - 0.9184 91.84%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.8600 86.00%
Fish aquatic toxicity + 0.8451 84.51%

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
No predicted targets yet!

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 12304001
LOTUS LTS0051339
wikiData Q27896461