PlantaeDB Logo
Login Sign-up

4,12-Dihydroxysterpurene

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 6cdeb690-5a44-4f89-a242-53f1254eed17
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (3S,4R,6R,8S)-2-(hydroxymethyl)-6,10,10-trimethyltricyclo[6.3.0.03,6]undec-1-en-4-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H24O2/c1-14(2)4-9-5-15(3)7-12(17)13(15)11(8-16)10(9)6-14/h9,12-13,16-17H,4-8H2,1-3H3/t9-,12+,13-,15+/m0/s1
InChI Key LQERXRGQUOMUGB-BYDSVVRCSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H24O2
Molecular Weight 236.35 g/mol
Exact Mass 236.177630004 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.50
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

Top
(3S,4R,6R,8S)-2-(Hydroxymethyl)-6,10,10-trimethyltricyclo[6.3.0.03,6]undec-1-en-4-ol

2D Structure

Top
2D Structure of 4,12-Dihydroxysterpurene

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9939 99.39%
Caco-2 + 0.6936 69.36%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Lysosomes 0.5121 51.21%
OATP2B1 inhibitior - 0.8453 84.53%
OATP1B1 inhibitior + 0.9459 94.59%
OATP1B3 inhibitior + 0.9662 96.62%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.6032 60.32%
P-glycoprotein inhibitior - 0.9285 92.85%
P-glycoprotein substrate - 0.6969 69.69%
CYP3A4 substrate - 0.5088 50.88%
CYP2C9 substrate - 0.6284 62.84%
CYP2D6 substrate - 0.7222 72.22%
CYP3A4 inhibition - 0.7787 77.87%
CYP2C9 inhibition - 0.8482 84.82%
CYP2C19 inhibition - 0.7771 77.71%
CYP2D6 inhibition - 0.9070 90.70%
CYP1A2 inhibition - 0.8087 80.87%
CYP2C8 inhibition - 0.9266 92.66%
CYP inhibitory promiscuity - 0.6863 68.63%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8737 87.37%
Carcinogenicity (trinary) Non-required 0.5447 54.47%
Eye corrosion - 0.9720 97.20%
Eye irritation + 0.5588 55.88%
Skin irritation - 0.6832 68.32%
Skin corrosion - 0.9504 95.04%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5871 58.71%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5842 58.42%
skin sensitisation - 0.5534 55.34%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.6429 64.29%
Acute Oral Toxicity (c) III 0.8068 80.68%
Estrogen receptor binding - 0.7829 78.29%
Androgen receptor binding + 0.5337 53.37%
Thyroid receptor binding - 0.5809 58.09%
Glucocorticoid receptor binding - 0.4815 48.15%
Aromatase binding - 0.6429 64.29%
PPAR gamma - 0.8186 81.86%
Honey bee toxicity - 0.9045 90.45%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8509 85.09%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.39% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 91.91% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.38% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.42% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 85.56% 90.17%
CHEMBL2581 P07339 Cathepsin D 85.22% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.00% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 82.63% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.51% 100.00%

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 15161415
LOTUS LTS0187483
wikiData Q77508921