2-(4,7-Dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl)propan-1-ol

Details

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Internal ID 0a44caea-32cb-4831-813e-2a4ae46b9572
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 2-(4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl)propan-1-ol
SMILES (Canonical) CC1=CC2C(CC1)C(=CCC2C(C)CO)C
SMILES (Isomeric) CC1=CC2C(CC1)C(=CCC2C(C)CO)C
InChI InChI=1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h5,8,12-16H,4,6-7,9H2,1-3H3
InChI Key AHLPWDSDBNEGCL-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O
Molecular Weight 220.35 g/mol
Exact Mass 220.182715385 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.55
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(4,7-Dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl)propan-1-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9932 99.32%
Caco-2 + 0.9128 91.28%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.6793 67.93%
OATP2B1 inhibitior - 0.8506 85.06%
OATP1B1 inhibitior + 0.9315 93.15%
OATP1B3 inhibitior + 0.9096 90.96%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.8528 85.28%
P-glycoprotein inhibitior - 0.9438 94.38%
P-glycoprotein substrate - 0.8267 82.67%
CYP3A4 substrate - 0.5339 53.39%
CYP2C9 substrate - 0.7919 79.19%
CYP2D6 substrate - 0.7119 71.19%
CYP3A4 inhibition - 0.7513 75.13%
CYP2C9 inhibition - 0.6826 68.26%
CYP2C19 inhibition - 0.6270 62.70%
CYP2D6 inhibition - 0.8624 86.24%
CYP1A2 inhibition - 0.6364 63.64%
CYP2C8 inhibition - 0.8902 89.02%
CYP inhibitory promiscuity - 0.5534 55.34%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6333 63.33%
Eye corrosion - 0.9199 91.99%
Eye irritation - 0.7443 74.43%
Skin irritation - 0.6836 68.36%
Skin corrosion - 0.9505 95.05%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.6162 61.62%
skin sensitisation + 0.7255 72.55%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity - 0.5556 55.56%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.6039 60.39%
Acute Oral Toxicity (c) III 0.7983 79.83%
Estrogen receptor binding - 0.9098 90.98%
Androgen receptor binding - 0.5478 54.78%
Thyroid receptor binding - 0.6863 68.63%
Glucocorticoid receptor binding - 0.6994 69.94%
Aromatase binding - 0.8531 85.31%
PPAR gamma - 0.8138 81.38%
Honey bee toxicity - 0.9523 95.23%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.9882 98.82%

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 92.20% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.91% 96.09%
CHEMBL2581 P07339 Cathepsin D 90.55% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.67% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.09% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.52% 95.89%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 82.49% 97.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.09% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 81.56% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.43% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.04% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.79% 100.00%

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.
Juniperus oxycedrus
Piper auritum

Cross-Links

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PubChem 78409298
LOTUS LTS0253453
wikiData Q104375939