7-Hydroxy-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

Details

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Internal ID aaf21cdd-907c-40a6-aa59-5da62874d936
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
IUPAC Name 7-hydroxy-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILES (Canonical) CC1CC(=O)C=C2C1(CC(C(C2)O)C(C)(C)O)C
SMILES (Isomeric) CC1CC(=O)C=C2C1(CC(C(C2)O)C(C)(C)O)C
InChI InChI=1S/C15H24O3/c1-9-5-11(16)6-10-7-13(17)12(14(2,3)18)8-15(9,10)4/h6,9,12-13,17-18H,5,7-8H2,1-4H3
InChI Key RVMJQTJLIBYURQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O3
Molecular Weight 252.35 g/mol
Exact Mass 252.17254462 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.07
H-Bond Acceptor 3
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 7-Hydroxy-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9973 99.73%
Caco-2 + 0.7060 70.60%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.7432 74.32%
OATP2B1 inhibitior - 0.8557 85.57%
OATP1B1 inhibitior + 0.9195 91.95%
OATP1B3 inhibitior + 0.9361 93.61%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.7727 77.27%
P-glycoprotein inhibitior - 0.9245 92.45%
P-glycoprotein substrate - 0.7953 79.53%
CYP3A4 substrate + 0.5490 54.90%
CYP2C9 substrate - 0.8153 81.53%
CYP2D6 substrate - 0.8858 88.58%
CYP3A4 inhibition - 0.7709 77.09%
CYP2C9 inhibition - 0.8123 81.23%
CYP2C19 inhibition - 0.7597 75.97%
CYP2D6 inhibition - 0.9399 93.99%
CYP1A2 inhibition - 0.8937 89.37%
CYP2C8 inhibition - 0.9394 93.94%
CYP inhibitory promiscuity - 0.7763 77.63%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5192 51.92%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.8247 82.47%
Skin irritation - 0.5194 51.94%
Skin corrosion - 0.9491 94.91%
Ames mutagenesis - 0.7283 72.83%
Human Ether-a-go-go-Related Gene inhibition - 0.5503 55.03%
Micronuclear - 0.8600 86.00%
Hepatotoxicity + 0.5203 52.03%
skin sensitisation - 0.5764 57.64%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6201 62.01%
Acute Oral Toxicity (c) I 0.5782 57.82%
Estrogen receptor binding - 0.7815 78.15%
Androgen receptor binding - 0.5548 55.48%
Thyroid receptor binding + 0.5288 52.88%
Glucocorticoid receptor binding + 0.5747 57.47%
Aromatase binding - 0.5877 58.77%
PPAR gamma - 0.7577 75.77%
Honey bee toxicity - 0.8911 89.11%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9930 99.30%

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 97.55% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.40% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.22% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.65% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.88% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.23% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.33% 96.09%
CHEMBL1902 P62942 FK506-binding protein 1A 84.53% 97.05%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.28% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.21% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.42% 95.89%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.70% 90.93%
CHEMBL1871 P10275 Androgen Receptor 80.25% 96.43%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.04% 99.23%

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.
Ursinia trifida

Cross-Links

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PubChem 163013178
LOTUS LTS0104535
wikiData Q105246121