(3S)-3-(2-hydroxypropan-2-yl)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-ol

Details

Top
Internal ID 4e0f582f-e02e-4398-aa42-05613d717a7c
Taxonomy Benzenoids > Tetralins
IUPAC Name (3S)-3-(2-hydroxypropan-2-yl)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-ol
SMILES (Canonical) CC1=C2CC(C(CC2=C(C=C1)C)O)C(C)(C)O
SMILES (Isomeric) CC1=C2C[C@@H](C(CC2=C(C=C1)C)O)C(C)(C)O
InChI InChI=1S/C15H22O2/c1-9-5-6-10(2)12-8-14(16)13(7-11(9)12)15(3,4)17/h5-6,13-14,16-17H,7-8H2,1-4H3/t13-,14?/m0/s1
InChI Key CHZJSQCDRSPCMD-LSLKUGRBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H22O2
Molecular Weight 234.33 g/mol
Exact Mass 234.161979940 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.15
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (3S)-3-(2-hydroxypropan-2-yl)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-ol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9952 99.52%
Caco-2 + 0.8435 84.35%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5647 56.47%
OATP2B1 inhibitior - 0.8523 85.23%
OATP1B1 inhibitior + 0.9727 97.27%
OATP1B3 inhibitior + 0.9462 94.62%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.6905 69.05%
P-glycoprotein inhibitior - 0.9449 94.49%
P-glycoprotein substrate - 0.8871 88.71%
CYP3A4 substrate - 0.6312 63.12%
CYP2C9 substrate + 0.6180 61.80%
CYP2D6 substrate + 0.4157 41.57%
CYP3A4 inhibition - 0.8656 86.56%
CYP2C9 inhibition - 0.7272 72.72%
CYP2C19 inhibition - 0.6162 61.62%
CYP2D6 inhibition - 0.9007 90.07%
CYP1A2 inhibition + 0.6044 60.44%
CYP2C8 inhibition - 0.9273 92.73%
CYP inhibitory promiscuity - 0.7443 74.43%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7711 77.11%
Carcinogenicity (trinary) Non-required 0.5854 58.54%
Eye corrosion - 0.9806 98.06%
Eye irritation - 0.7981 79.81%
Skin irritation - 0.6004 60.04%
Skin corrosion - 0.8803 88.03%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7374 73.74%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.5635 56.35%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7594 75.94%
Acute Oral Toxicity (c) III 0.7738 77.38%
Estrogen receptor binding - 0.6903 69.03%
Androgen receptor binding - 0.7592 75.92%
Thyroid receptor binding + 0.5828 58.28%
Glucocorticoid receptor binding - 0.5684 56.84%
Aromatase binding - 0.8385 83.85%
PPAR gamma + 0.6276 62.76%
Honey bee toxicity - 0.9671 96.71%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9478 94.78%

Targets

Top

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 90.61% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.55% 91.11%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.48% 90.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.48% 95.56%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 85.01% 93.65%
CHEMBL3401 O75469 Pregnane X receptor 83.30% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.43% 95.89%

Plants that contains it

Top
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.
Emmotum nitens

Cross-Links

Top
PubChem 163100891
LOTUS LTS0056430
wikiData Q104959507