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Harzianumol H

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

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Internal ID e679b820-e56a-4969-af2f-6fca15c15cae
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
IUPAC Name (2E,6S,7S,10E)-trideca-2,10,12-triene-1,6,7-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C13H22O3/c1-2-3-4-6-9-12(15)13(16)10-7-5-8-11-14/h2-5,8,12-16H,1,6-7,9-11H2/b4-3+,8-5+/t12-,13-/m0/s1
InChI Key MNXADTNACOINFR-LOYOYPRNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C13H22O3
Molecular Weight 226.31 g/mol
Exact Mass 226.15689456 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.56
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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(2E,6S,7S,10E)-trideca-2,10,12-triene-1,6,7-triol
RefChem:145313
CHEBI:213544

2D Structure

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2D Structure of Harzianumol H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9026 90.26%
Caco-2 - 0.5271 52.71%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7586 75.86%
OATP2B1 inhibitior - 0.8548 85.48%
OATP1B1 inhibitior + 0.9282 92.82%
OATP1B3 inhibitior + 0.9543 95.43%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.8379 83.79%
P-glycoprotein inhibitior - 0.9294 92.94%
P-glycoprotein substrate - 0.9567 95.67%
CYP3A4 substrate - 0.6253 62.53%
CYP2C9 substrate - 0.8097 80.97%
CYP2D6 substrate - 0.7465 74.65%
CYP3A4 inhibition - 0.9064 90.64%
CYP2C9 inhibition - 0.8701 87.01%
CYP2C19 inhibition - 0.8806 88.06%
CYP2D6 inhibition - 0.9332 93.32%
CYP1A2 inhibition - 0.8349 83.49%
CYP2C8 inhibition - 0.9781 97.81%
CYP inhibitory promiscuity - 0.9414 94.14%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.7500 75.00%
Eye corrosion - 0.6187 61.87%
Eye irritation - 0.5524 55.24%
Skin irritation - 0.7090 70.90%
Skin corrosion - 0.9141 91.41%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6834 68.34%
Micronuclear - 0.9800 98.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation + 0.4810 48.10%
Respiratory toxicity - 0.7667 76.67%
Reproductive toxicity - 0.9667 96.67%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity + 0.5096 50.96%
Acute Oral Toxicity (c) III 0.5858 58.58%
Estrogen receptor binding - 0.6582 65.82%
Androgen receptor binding - 0.6535 65.35%
Thyroid receptor binding - 0.6015 60.15%
Glucocorticoid receptor binding - 0.4926 49.26%
Aromatase binding - 0.7461 74.61%
PPAR gamma + 0.6540 65.40%
Honey bee toxicity - 0.6221 62.21%
Biodegradation + 0.5750 57.50%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity - 0.6195 61.95%

Targets

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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 94.06% 97.34%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.36% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.74% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.23% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.80% 96.09%

Plants that contains it

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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

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PubChem 139585961
LOTUS LTS0246672
wikiData Q77495762