PlantaeDB Logo
Login Sign-up

Penicipene 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 4bf77572-8228-43a2-81a7-5f70cf03f24d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
IUPAC Name (3S)-3-acetyloxy-3,7-dimethyloct-6-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H20O4/c1-9(2)6-5-7-12(4,8-11(14)15)16-10(3)13/h6H,5,7-8H2,1-4H3,(H,14,15)/t12-/m0/s1
InChI Key XDQAADVUQAXNNI-LBPRGKRZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C12H20O4
Molecular Weight 228.28 g/mol
Exact Mass 228.13615911 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.53
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

Top
(3S)-3-acetyloxy-3,7-dimethyloct-6-enoic acid
RefChem:170994
(3S)-3-(Acetyloxy)-3,7-dimethyloct-6-enoate
CHEBI:210554

2D Structure

Top
2D Structure of Penicipene B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9466 94.66%
Caco-2 + 0.8442 84.42%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7339 73.39%
OATP2B1 inhibitior - 0.8500 85.00%
OATP1B1 inhibitior + 0.9185 91.85%
OATP1B3 inhibitior + 0.9195 91.95%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8486 84.86%
P-glycoprotein inhibitior - 0.9575 95.75%
P-glycoprotein substrate - 0.9697 96.97%
CYP3A4 substrate - 0.5802 58.02%
CYP2C9 substrate - 0.5790 57.90%
CYP2D6 substrate - 0.8926 89.26%
CYP3A4 inhibition - 0.7989 79.89%
CYP2C9 inhibition - 0.8014 80.14%
CYP2C19 inhibition - 0.8120 81.20%
CYP2D6 inhibition - 0.9396 93.96%
CYP1A2 inhibition - 0.7784 77.84%
CYP2C8 inhibition - 0.9387 93.87%
CYP inhibitory promiscuity - 0.8778 87.78%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6115 61.15%
Carcinogenicity (trinary) Non-required 0.6434 64.34%
Eye corrosion - 0.8667 86.67%
Eye irritation + 0.9192 91.92%
Skin irritation + 0.6783 67.83%
Skin corrosion - 0.9683 96.83%
Ames mutagenesis - 0.7537 75.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5876 58.76%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.5684 56.84%
skin sensitisation + 0.5084 50.84%
Respiratory toxicity - 0.8444 84.44%
Reproductive toxicity - 0.7420 74.20%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity + 0.5820 58.20%
Acute Oral Toxicity (c) III 0.6227 62.27%
Estrogen receptor binding - 0.8742 87.42%
Androgen receptor binding - 0.8917 89.17%
Thyroid receptor binding - 0.7867 78.67%
Glucocorticoid receptor binding - 0.8035 80.35%
Aromatase binding - 0.8371 83.71%
PPAR gamma - 0.8752 87.52%
Honey bee toxicity - 0.8248 82.48%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9518 95.18%

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
CHEMBL2581 P07339 Cathepsin D 96.33% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.44% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.24% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.23% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.56% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.51% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.31% 96.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.04% 94.33%

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 146683322
LOTUS LTS0242716
wikiData Q105325991