7-Hydroxy-8-methyldecahydroquinoline

Details

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Internal ID 6af7adc4-45e2-46d9-b881-4664bc86e6e9
Taxonomy Organoheterocyclic compounds > Quinolidines
IUPAC Name 8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-7-ol
SMILES (Canonical) CC1C(CCC2C1NCCC2)O
SMILES (Isomeric) CC1C(CCC2C1NCCC2)O
InChI InChI=1S/C10H19NO/c1-7-9(12)5-4-8-3-2-6-11-10(7)8/h7-12H,2-6H2,1H3
InChI Key BSPUVYFGURDFHE-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C10H19NO
Molecular Weight 169.26 g/mol
Exact Mass 169.146664230 g/mol
Topological Polar Surface Area (TPSA) 32.30 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.15
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-Hydroxy-8-methyldecahydroquinoline

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9823 98.23%
Caco-2 + 0.5695 56.95%
Blood Brain Barrier + 0.8129 81.29%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Lysosomes 0.6880 68.80%
OATP2B1 inhibitior - 0.8474 84.74%
OATP1B1 inhibitior + 0.9472 94.72%
OATP1B3 inhibitior + 0.9493 94.93%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior - 0.9356 93.56%
P-glycoprotein inhibitior - 0.9730 97.30%
P-glycoprotein substrate - 0.7769 77.69%
CYP3A4 substrate - 0.6064 60.64%
CYP2C9 substrate - 0.8074 80.74%
CYP2D6 substrate + 0.5532 55.32%
CYP3A4 inhibition - 0.9608 96.08%
CYP2C9 inhibition - 0.9526 95.26%
CYP2C19 inhibition - 0.9195 91.95%
CYP2D6 inhibition - 0.6939 69.39%
CYP1A2 inhibition - 0.7744 77.44%
CYP2C8 inhibition - 0.9577 95.77%
CYP inhibitory promiscuity - 0.9646 96.46%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6950 69.50%
Eye corrosion - 0.9177 91.77%
Eye irritation - 0.6331 63.31%
Skin irritation - 0.5585 55.85%
Skin corrosion - 0.6954 69.54%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6276 62.76%
Micronuclear - 0.6900 69.00%
Hepatotoxicity + 0.7375 73.75%
skin sensitisation - 0.8235 82.35%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6537 65.37%
Acute Oral Toxicity (c) III 0.6877 68.77%
Estrogen receptor binding - 0.8359 83.59%
Androgen receptor binding - 0.7683 76.83%
Thyroid receptor binding - 0.7568 75.68%
Glucocorticoid receptor binding - 0.6198 61.98%
Aromatase binding - 0.8257 82.57%
PPAR gamma - 0.8625 86.25%
Honey bee toxicity - 0.9420 94.20%
Biodegradation + 0.6000 60.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity - 0.9051 90.51%

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 94.49% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.35% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.83% 96.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.75% 95.58%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.22% 93.04%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.78% 92.94%
CHEMBL226 P30542 Adenosine A1 receptor 80.21% 95.93%

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.
Nitraria sibirica

Cross-Links

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PubChem 129819397
LOTUS LTS0254080
wikiData Q104945366