PlantaeDB Logo
Login Sign-up

Pericosine B

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 3ff6f513-5ae0-4f9f-a185-aa7a3b3cd8f7
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Shikimic acids and derivatves
IUPAC Name methyl (3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C9H14O6/c1-14-8-4(9(13)15-2)3-5(10)6(11)7(8)12/h3,5-8,10-12H,1-2H3/t5-,6-,7-,8+/m0/s1
InChI Key VUQJXZNNVAWIKZ-DKXJUACHSA-N
Popularity 11 references in papers

Physical and Chemical Properties

Top
Molecular Formula C9H14O6
Molecular Weight 218.20 g/mol
Exact Mass 218.07903816 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP -2.00
Atomic LogP (AlogP) -1.80
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

Top
Methyl (3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate
RefChem:171752
SCHEMBL29609856
CHEBI:201947

2D Structure

Top
2D Structure of Pericosine B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8698 86.98%
Caco-2 - 0.7585 75.85%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.7762 77.62%
OATP2B1 inhibitior - 0.8633 86.33%
OATP1B1 inhibitior + 0.9057 90.57%
OATP1B3 inhibitior + 0.9665 96.65%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9588 95.88%
BSEP inhibitior - 0.9572 95.72%
P-glycoprotein inhibitior - 0.9383 93.83%
P-glycoprotein substrate - 0.9084 90.84%
CYP3A4 substrate - 0.5382 53.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8642 86.42%
CYP3A4 inhibition - 0.9308 93.08%
CYP2C9 inhibition - 0.8013 80.13%
CYP2C19 inhibition - 0.8486 84.86%
CYP2D6 inhibition - 0.9298 92.98%
CYP1A2 inhibition - 0.9061 90.61%
CYP2C8 inhibition - 0.9374 93.74%
CYP inhibitory promiscuity - 0.8462 84.62%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.7666 76.66%
Carcinogenicity (trinary) Non-required 0.6664 66.64%
Eye corrosion - 0.9527 95.27%
Eye irritation - 0.8989 89.89%
Skin irritation - 0.5995 59.95%
Skin corrosion - 0.9630 96.30%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7270 72.70%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.6766 67.66%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity - 0.7375 73.75%
Nephrotoxicity + 0.6921 69.21%
Acute Oral Toxicity (c) IV 0.5546 55.46%
Estrogen receptor binding - 0.6619 66.19%
Androgen receptor binding - 0.8037 80.37%
Thyroid receptor binding - 0.6548 65.48%
Glucocorticoid receptor binding - 0.7969 79.69%
Aromatase binding - 0.8528 85.28%
PPAR gamma - 0.8759 87.59%
Honey bee toxicity - 0.8016 80.16%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.8000 80.00%
Fish aquatic toxicity + 0.8449 84.49%

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
CHEMBL4040 P28482 MAP kinase ERK2 98.83% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.41% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.59% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 81.85% 90.17%
CHEMBL2581 P07339 Cathepsin D 80.83% 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 10082092
LOTUS LTS0198958
wikiData Q77368246