4-[Hydroxy(methoxy)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

Details

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Internal ID 1cb0da75-27f6-44b2-8036-c6c23f607940
Taxonomy Organoheterocyclic compounds > Pyridines and derivatives > Pyridoxines
IUPAC Name 4-[hydroxy(methoxy)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILES (Canonical) CC1=NC=C(C(=C1O)C(O)OC)CO
SMILES (Isomeric) CC1=NC=C(C(=C1O)C(O)OC)CO
InChI InChI=1S/C9H13NO4/c1-5-8(12)7(9(13)14-2)6(4-11)3-10-5/h3,9,11-13H,4H2,1-2H3
InChI Key UMXCNTAFJHRJRE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C9H13NO4
Molecular Weight 199.20 g/mol
Exact Mass 199.08445790 g/mol
Topological Polar Surface Area (TPSA) 82.80 Ų
XlogP -0.30
Atomic LogP (AlogP) 0.23
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[Hydroxy(methoxy)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6118 61.18%
Caco-2 - 0.8249 82.49%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6464 64.64%
OATP2B1 inhibitior - 0.8550 85.50%
OATP1B1 inhibitior + 0.8646 86.46%
OATP1B3 inhibitior + 0.9536 95.36%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9407 94.07%
P-glycoprotein inhibitior - 0.9544 95.44%
P-glycoprotein substrate - 0.9134 91.34%
CYP3A4 substrate - 0.5368 53.68%
CYP2C9 substrate - 0.8144 81.44%
CYP2D6 substrate - 0.8491 84.91%
CYP3A4 inhibition - 0.8547 85.47%
CYP2C9 inhibition - 0.9047 90.47%
CYP2C19 inhibition - 0.8530 85.30%
CYP2D6 inhibition - 0.8775 87.75%
CYP1A2 inhibition - 0.8652 86.52%
CYP2C8 inhibition - 0.7199 71.99%
CYP inhibitory promiscuity - 0.6051 60.51%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8826 88.26%
Carcinogenicity (trinary) Non-required 0.7416 74.16%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.7662 76.62%
Skin irritation - 0.8048 80.48%
Skin corrosion - 0.9478 94.78%
Ames mutagenesis - 0.5944 59.44%
Human Ether-a-go-go-Related Gene inhibition - 0.4232 42.32%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.8321 83.21%
skin sensitisation - 0.8537 85.37%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.7488 74.88%
Acute Oral Toxicity (c) III 0.5466 54.66%
Estrogen receptor binding - 0.7992 79.92%
Androgen receptor binding - 0.8855 88.55%
Thyroid receptor binding - 0.6552 65.52%
Glucocorticoid receptor binding - 0.8214 82.14%
Aromatase binding - 0.6641 66.41%
PPAR gamma - 0.7329 73.29%
Honey bee toxicity - 0.9331 93.31%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity - 0.9170 91.70%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.09% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.97% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.83% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.39% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 88.44% 94.73%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.27% 93.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.19% 99.17%
CHEMBL2885 P07451 Carbonic anhydrase III 83.78% 87.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.52% 99.15%
CHEMBL2581 P07339 Cathepsin D 83.49% 98.95%
CHEMBL4208 P20618 Proteasome component C5 83.32% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.97% 96.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.61% 93.65%

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.
Ginkgo biloba

Cross-Links

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PubChem 134403
LOTUS LTS0233242
wikiData Q105275797