1,1,4,7-tetramethyl-2,3,3a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol

Details

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Internal ID 5e67a1ba-2f3f-42e5-8fd8-fa65b7e58e77
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
IUPAC Name 1,1,4,7-tetramethyl-2,3,3a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol
SMILES (Canonical) CC1CCC(C2C1C3C(C3(C)C)CC2)(C)O
SMILES (Isomeric) CC1CCC(C2C1C3C(C3(C)C)CC2)(C)O
InChI InChI=1S/C15H26O/c1-9-7-8-15(4,16)10-5-6-11-13(12(9)10)14(11,2)3/h9-13,16H,5-8H2,1-4H3
InChI Key HVXGCOMWCLIDAO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H26O
Molecular Weight 222.37 g/mol
Exact Mass 222.198365449 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.47
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,1,4,7-tetramethyl-2,3,3a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9960 99.60%
Caco-2 + 0.7147 71.47%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.5298 52.98%
OATP2B1 inhibitior - 0.8464 84.64%
OATP1B1 inhibitior + 0.9325 93.25%
OATP1B3 inhibitior + 0.9550 95.50%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.9251 92.51%
P-glycoprotein inhibitior - 0.9200 92.00%
P-glycoprotein substrate - 0.9218 92.18%
CYP3A4 substrate + 0.5929 59.29%
CYP2C9 substrate + 0.6248 62.48%
CYP2D6 substrate - 0.7422 74.22%
CYP3A4 inhibition - 0.9138 91.38%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition - 0.6875 68.75%
CYP2D6 inhibition - 0.9483 94.83%
CYP1A2 inhibition - 0.5360 53.60%
CYP2C8 inhibition - 0.8734 87.34%
CYP inhibitory promiscuity - 0.9472 94.72%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6713 67.13%
Eye corrosion - 0.9452 94.52%
Eye irritation + 0.6056 60.56%
Skin irritation + 0.5869 58.69%
Skin corrosion - 0.8791 87.91%
Ames mutagenesis - 0.7653 76.53%
Human Ether-a-go-go-Related Gene inhibition - 0.6084 60.84%
Micronuclear - 0.9300 93.00%
Hepatotoxicity + 0.6162 61.62%
skin sensitisation + 0.5833 58.33%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.5127 51.27%
Acute Oral Toxicity (c) III 0.8517 85.17%
Estrogen receptor binding - 0.6157 61.57%
Androgen receptor binding - 0.4941 49.41%
Thyroid receptor binding + 0.5731 57.31%
Glucocorticoid receptor binding - 0.5312 53.12%
Aromatase binding - 0.7431 74.31%
PPAR gamma - 0.8324 83.24%
Honey bee toxicity - 0.7879 78.79%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.7400 74.00%
Fish aquatic toxicity + 0.9260 92.60%

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 93.45% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.04% 96.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.19% 89.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.93% 96.61%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.31% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 86.88% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.06% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.76% 92.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.26% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.74% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 83.62% 95.93%
CHEMBL1871 P10275 Androgen Receptor 81.02% 96.43%
CHEMBL259 P32245 Melanocortin receptor 4 80.27% 95.38%

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.
Prostanthera rotundifolia

Cross-Links

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PubChem 85107037
LOTUS LTS0204724
wikiData Q104403027