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Calditol

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 d610b957-b495-424f-b45e-bb80b2f7ae88
Taxonomy Lipids and lipid-like molecules > Glycerolipids > Glycerol ethers
IUPAC Name 5-(2,3-dihydroxypropoxy)-1-(hydroxymethyl)cyclopentane-1,2,3,4-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C9H18O8/c10-1-4(12)2-17-8-6(14)5(13)7(15)9(8,16)3-11/h4-8,10-16H,1-3H2
InChI Key JOKFCZVUUMLXSM-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C9H18O8
Molecular Weight 254.23 g/mol
Exact Mass 254.10016753 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP -4.20
Atomic LogP (AlogP) -4.46
H-Bond Acceptor 8
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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2-hydroxymethyl-1-(2,3-dihydroxypropoxy),2,3,4,5-cyclopentanetetraol

2D Structure

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2D Structure of Calditol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5666 56.66%
Caco-2 - 0.9022 90.22%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6847 68.47%
OATP2B1 inhibitior - 0.8556 85.56%
OATP1B1 inhibitior + 0.9561 95.61%
OATP1B3 inhibitior + 0.9567 95.67%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9300 93.00%
P-glycoprotein inhibitior - 0.9595 95.95%
P-glycoprotein substrate - 0.9184 91.84%
CYP3A4 substrate - 0.5979 59.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7815 78.15%
CYP3A4 inhibition - 0.9747 97.47%
CYP2C9 inhibition - 0.9238 92.38%
CYP2C19 inhibition - 0.8618 86.18%
CYP2D6 inhibition - 0.9397 93.97%
CYP1A2 inhibition - 0.8396 83.96%
CYP2C8 inhibition - 0.9563 95.63%
CYP inhibitory promiscuity - 0.9719 97.19%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6533 65.33%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9384 93.84%
Skin irritation - 0.8056 80.56%
Skin corrosion - 0.9520 95.20%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6872 68.72%
Micronuclear - 0.9026 90.26%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8411 84.11%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity - 0.6750 67.50%
Nephrotoxicity + 0.4809 48.09%
Acute Oral Toxicity (c) IV 0.5071 50.71%
Estrogen receptor binding - 0.6574 65.74%
Androgen receptor binding - 0.7487 74.87%
Thyroid receptor binding - 0.5221 52.21%
Glucocorticoid receptor binding - 0.4682 46.82%
Aromatase binding - 0.6586 65.86%
PPAR gamma - 0.7053 70.53%
Honey bee toxicity - 0.7522 75.22%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.8150 81.50%
Fish aquatic toxicity - 0.8852 88.52%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.32% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.07% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.08% 91.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.87% 97.29%
CHEMBL2581 P07339 Cathepsin D 87.49% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 87.19% 83.82%
CHEMBL299 P17252 Protein kinase C alpha 83.83% 98.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.66% 94.45%

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 101918438
LOTUS LTS0093006
wikiData Q77513890