PlantaeDB Logo
Login Sign-up

Haliclonol

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 969dd3b3-fdd3-4479-b01a-070888820c31
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name (2S,5S)-5-hydroxy-2-(hydroxymethyl)oxan-4-one
SMILES (Canonical) C1C(OCC(C1=O)O)CO
SMILES (Isomeric) C1[C@H](OC[C@@H](C1=O)O)CO
InChI InChI=1S/C6H10O4/c7-2-4-1-5(8)6(9)3-10-4/h4,6-7,9H,1-3H2/t4-,6-/m0/s1
InChI Key PBWGPVKLJDUIJH-NJGYIYPDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C6H10O4
Molecular Weight 146.14 g/mol
Exact Mass 146.05790880 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP -1.60
Atomic LogP (AlogP) -1.30
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

Top
2(S)-Dihydroascopyrone T
142450-10-0
DTXSID60931462
1,5-Anhydro-4-deoxyhex-3-ulose
(2S-trans)-tetrahydro-5-hydroxy-2-(hydroxymethyl)-4H-Pyran-4-one
4H-Pyran-4-one, tetrahydro-5-hydroxy-2-(hydroxymethyl)-, (2S-trans)-

2D Structure

Top
2D Structure of Haliclonol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6038 60.38%
Caco-2 - 0.8614 86.14%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.6857 68.57%
Subcellular localzation Mitochondria 0.8058 80.58%
OATP2B1 inhibitior - 0.8422 84.22%
OATP1B1 inhibitior + 0.9522 95.22%
OATP1B3 inhibitior + 0.9615 96.15%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9782 97.82%
P-glycoprotein inhibitior - 0.9882 98.82%
P-glycoprotein substrate - 0.9393 93.93%
CYP3A4 substrate - 0.6602 66.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7483 74.83%
CYP3A4 inhibition - 0.9578 95.78%
CYP2C9 inhibition - 0.9581 95.81%
CYP2C19 inhibition - 0.9125 91.25%
CYP2D6 inhibition - 0.9497 94.97%
CYP1A2 inhibition - 0.9601 96.01%
CYP2C8 inhibition - 0.9784 97.84%
CYP inhibitory promiscuity - 0.9697 96.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6500 65.00%
Eye corrosion - 0.9639 96.39%
Eye irritation + 0.8939 89.39%
Skin irritation - 0.7970 79.70%
Skin corrosion - 0.9096 90.96%
Ames mutagenesis + 0.7776 77.76%
Human Ether-a-go-go-Related Gene inhibition - 0.8498 84.98%
Micronuclear - 0.8241 82.41%
Hepatotoxicity - 0.5304 53.04%
skin sensitisation - 0.9037 90.37%
Respiratory toxicity - 0.7333 73.33%
Reproductive toxicity - 0.6444 64.44%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5628 56.28%
Estrogen receptor binding - 0.7921 79.21%
Androgen receptor binding - 0.6779 67.79%
Thyroid receptor binding - 0.8849 88.49%
Glucocorticoid receptor binding - 0.5886 58.86%
Aromatase binding - 0.8345 83.45%
PPAR gamma - 0.7646 76.46%
Honey bee toxicity - 0.8827 88.27%
Biodegradation + 0.8500 85.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.9188 91.88%

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 92.36% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.72% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.77% 97.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.53% 89.34%

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 178653
LOTUS LTS0153285
wikiData Q82907015