PlantaeDB Logo
Login Sign-up

Harzianumol E

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 4958da85-74e7-4ec8-a968-4814e650be47
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name (2E,6R,7S,10E)-trideca-2,10,12-triene-6,7-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C13H22O2/c1-3-5-7-9-11-13(15)12(14)10-8-6-4-2/h3-7,12-15H,1,8-11H2,2H3/b6-4+,7-5+/t12-,13+/m1/s1
InChI Key MJLQEGJBMARMTJ-BOPCSFOUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C13H22O2
Molecular Weight 210.31 g/mol
Exact Mass 210.161979940 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.59
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Harzianumol E

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9652 96.52%
Caco-2 + 0.7058 70.58%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5663 56.63%
OATP2B1 inhibitior - 0.8546 85.46%
OATP1B1 inhibitior + 0.8784 87.84%
OATP1B3 inhibitior + 0.9290 92.90%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.7594 75.94%
P-glycoprotein inhibitior - 0.9604 96.04%
P-glycoprotein substrate - 0.9420 94.20%
CYP3A4 substrate - 0.6207 62.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7545 75.45%
CYP3A4 inhibition - 0.9489 94.89%
CYP2C9 inhibition - 0.8933 89.33%
CYP2C19 inhibition - 0.8856 88.56%
CYP2D6 inhibition - 0.9326 93.26%
CYP1A2 inhibition - 0.5663 56.63%
CYP2C8 inhibition - 0.9830 98.30%
CYP inhibitory promiscuity - 0.9182 91.82%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.6900 69.00%
Carcinogenicity (trinary) Non-required 0.7078 70.78%
Eye corrosion + 0.6283 62.83%
Eye irritation - 0.6044 60.44%
Skin irritation + 0.5676 56.76%
Skin corrosion - 0.8538 85.38%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7122 71.22%
Micronuclear - 0.9600 96.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation + 0.7813 78.13%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity - 0.8416 84.16%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity + 0.4814 48.14%
Acute Oral Toxicity (c) III 0.5990 59.90%
Estrogen receptor binding - 0.7518 75.18%
Androgen receptor binding - 0.6479 64.79%
Thyroid receptor binding - 0.6670 66.70%
Glucocorticoid receptor binding - 0.5115 51.15%
Aromatase binding - 0.8846 88.46%
PPAR gamma + 0.6269 62.69%
Honey bee toxicity - 0.7183 71.83%
Biodegradation + 0.5500 55.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.7333 73.33%

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
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 94.70% 97.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.04% 96.09%
CHEMBL2581 P07339 Cathepsin D 84.90% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.95% 99.17%
CHEMBL1907 P15144 Aminopeptidase N 83.08% 93.31%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.30% 97.29%

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 139585438
LOTUS LTS0156022
wikiData Q77422546