1-Naphthalenol, 5,6,7,8-tetrahydro-2,5-dimethyl-8-(1-methylethyl)-

Details

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Internal ID a83c9fc0-28fd-4f85-979b-4a213b9f84ff
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 2,5-dimethyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-ol
SMILES (Canonical) CC1CCC(C2=C1C=CC(=C2O)C)C(C)C
SMILES (Isomeric) CC1CCC(C2=C1C=CC(=C2O)C)C(C)C
InChI InChI=1S/C15H22O/c1-9(2)12-7-5-10(3)13-8-6-11(4)15(16)14(12)13/h6,8-10,12,16H,5,7H2,1-4H3
InChI Key YXYMGKMWKSMRAB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H22O
Molecular Weight 218.33 g/mol
Exact Mass 218.167065321 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.34
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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YXYMGKMWKSMRAB-UHFFFAOYSA-N
1-Naphthalenol, 5,6,7,8-tetrahydro-2,5-dimethyl-8-(1-methylethyl)-
8-Isopropyl-2,5-dimethyl-5,6,7,8-tetrahydro-1-naphthalenol #

2D Structure

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2D Structure of 1-Naphthalenol, 5,6,7,8-tetrahydro-2,5-dimethyl-8-(1-methylethyl)-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9969 99.69%
Caco-2 + 0.8133 81.33%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6186 61.86%
OATP2B1 inhibitior - 0.8540 85.40%
OATP1B1 inhibitior + 0.9364 93.64%
OATP1B3 inhibitior + 0.9521 95.21%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.9422 94.22%
P-glycoprotein inhibitior - 0.9643 96.43%
P-glycoprotein substrate - 0.5737 57.37%
CYP3A4 substrate - 0.5254 52.54%
CYP2C9 substrate + 0.5965 59.65%
CYP2D6 substrate + 0.4768 47.68%
CYP3A4 inhibition - 0.9530 95.30%
CYP2C9 inhibition - 0.6340 63.40%
CYP2C19 inhibition - 0.6877 68.77%
CYP2D6 inhibition - 0.8828 88.28%
CYP1A2 inhibition + 0.9459 94.59%
CYP2C8 inhibition - 0.8654 86.54%
CYP inhibitory promiscuity - 0.6302 63.02%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7711 77.11%
Carcinogenicity (trinary) Non-required 0.5657 56.57%
Eye corrosion - 0.8739 87.39%
Eye irritation - 0.8957 89.57%
Skin irritation + 0.5519 55.19%
Skin corrosion + 0.7018 70.18%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6458 64.58%
Micronuclear - 0.9482 94.82%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation + 0.6553 65.53%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity - 0.5667 56.67%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.9559 95.59%
Acute Oral Toxicity (c) III 0.6406 64.06%
Estrogen receptor binding - 0.8405 84.05%
Androgen receptor binding + 0.6121 61.21%
Thyroid receptor binding + 0.5630 56.30%
Glucocorticoid receptor binding - 0.7868 78.68%
Aromatase binding - 0.8998 89.98%
PPAR gamma - 0.8133 81.33%
Honey bee toxicity - 0.9664 96.64%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9877 98.77%

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
CHEMBL2581 P07339 Cathepsin D 95.26% 98.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.82% 89.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.23% 91.11%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 89.28% 97.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.96% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.06% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.65% 99.18%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.22% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.44% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.10% 90.71%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.51% 90.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.67% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.25% 97.09%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.83% 93.65%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.55% 99.15%

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.
Bazzania trilobata

Cross-Links

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PubChem 600417
LOTUS LTS0166258
wikiData Q104375795