3-(2-Hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol

Details

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Internal ID ddcf7ca7-8be6-493c-a739-5ecd56d94814
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
IUPAC Name 3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
SMILES (Canonical) CC1CCCC2(C1(CC(CC2)C(C)(C)O)O)C
SMILES (Isomeric) CC1CCCC2(C1(CC(CC2)C(C)(C)O)O)C
InChI InChI=1S/C15H28O2/c1-11-6-5-8-14(4)9-7-12(13(2,3)16)10-15(11,14)17/h11-12,16-17H,5-10H2,1-4H3
InChI Key DUMZYTYPNQNWMU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H28O2
Molecular Weight 240.38 g/mol
Exact Mass 240.208930132 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.11
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(2-Hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9967 99.67%
Caco-2 + 0.7595 75.95%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.6224 62.24%
OATP2B1 inhibitior - 0.8470 84.70%
OATP1B1 inhibitior + 0.9341 93.41%
OATP1B3 inhibitior + 0.9703 97.03%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.8551 85.51%
P-glycoprotein inhibitior - 0.9342 93.42%
P-glycoprotein substrate - 0.8633 86.33%
CYP3A4 substrate + 0.5452 54.52%
CYP2C9 substrate - 0.5427 54.27%
CYP2D6 substrate - 0.7259 72.59%
CYP3A4 inhibition - 0.8949 89.49%
CYP2C9 inhibition - 0.8823 88.23%
CYP2C19 inhibition - 0.8620 86.20%
CYP2D6 inhibition - 0.9677 96.77%
CYP1A2 inhibition + 0.5070 50.70%
CYP2C8 inhibition - 0.7712 77.12%
CYP inhibitory promiscuity - 0.9204 92.04%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6638 66.38%
Eye corrosion - 0.9720 97.20%
Eye irritation + 0.6392 63.92%
Skin irritation + 0.5320 53.20%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7363 73.63%
Micronuclear - 0.9900 99.00%
Hepatotoxicity + 0.5710 57.10%
skin sensitisation + 0.5806 58.06%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6507 65.07%
Acute Oral Toxicity (c) III 0.8818 88.18%
Estrogen receptor binding - 0.4756 47.56%
Androgen receptor binding - 0.7227 72.27%
Thyroid receptor binding + 0.5199 51.99%
Glucocorticoid receptor binding - 0.5996 59.96%
Aromatase binding - 0.5899 58.99%
PPAR gamma - 0.8384 83.84%
Honey bee toxicity - 0.8895 88.95%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9452 94.52%

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 99.69% 97.25%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 92.50% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.95% 91.11%
CHEMBL206 P03372 Estrogen receptor alpha 90.10% 97.64%
CHEMBL1871 P10275 Androgen Receptor 89.94% 96.43%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.19% 96.61%
CHEMBL1902 P62942 FK506-binding protein 1A 86.14% 97.05%
CHEMBL4040 P28482 MAP kinase ERK2 84.41% 83.82%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.32% 95.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.06% 91.03%
CHEMBL2996 Q05655 Protein kinase C delta 83.87% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.86% 97.09%
CHEMBL259 P32245 Melanocortin receptor 4 83.72% 95.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.48% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.40% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.21% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.10% 89.05%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.83% 93.04%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.94% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.60% 97.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.21% 96.09%

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.
Alpinia japonica
Cryptomeria japonica

Cross-Links

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PubChem 14219448
LOTUS LTS0201871
wikiData Q104989341