Norbornane, 2-isobutyl-

Details

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Internal ID 3faa190f-35c1-4c06-8313-b286ea368b47
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name 2-(2-methylpropyl)bicyclo[2.2.1]heptane
SMILES (Canonical) CC(C)CC1CC2CCC1C2
SMILES (Isomeric) CC(C)CC1CC2CCC1C2
InChI InChI=1S/C11H20/c1-8(2)5-11-7-9-3-4-10(11)6-9/h8-11H,3-7H2,1-2H3
InChI Key FUYHDFCORAHYRE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C11H20
Molecular Weight 152.28 g/mol
Exact Mass 152.156500638 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.47
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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2-Isobutylnorbornane
2-(2-methylpropyl)bicyclo[2.2.1]heptane
18127-14-5
FUYHDFCORAHYRE-UHFFFAOYSA-N
2-Isobutylbicyclo[2.2.1]heptane #
Bicyclo[2.2.1]heptane, 2-(2-methylpropyl)-

2D Structure

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2D Structure of Norbornane, 2-isobutyl-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9916 99.16%
Caco-2 + 0.7750 77.50%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.7429 74.29%
Subcellular localzation Lysosomes 0.6899 68.99%
OATP2B1 inhibitior - 0.8444 84.44%
OATP1B1 inhibitior + 0.9526 95.26%
OATP1B3 inhibitior + 0.9543 95.43%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.9607 96.07%
P-glycoprotein inhibitior - 0.9651 96.51%
P-glycoprotein substrate - 0.7625 76.25%
CYP3A4 substrate - 0.6125 61.25%
CYP2C9 substrate - 0.8110 81.10%
CYP2D6 substrate - 0.7364 73.64%
CYP3A4 inhibition - 0.9760 97.60%
CYP2C9 inhibition - 0.9150 91.50%
CYP2C19 inhibition - 0.9210 92.10%
CYP2D6 inhibition - 0.9447 94.47%
CYP1A2 inhibition - 0.7605 76.05%
CYP2C8 inhibition - 0.9671 96.71%
CYP inhibitory promiscuity - 0.8483 84.83%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6800 68.00%
Carcinogenicity (trinary) Non-required 0.4966 49.66%
Eye corrosion + 0.8810 88.10%
Eye irritation + 0.9559 95.59%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9882 98.82%
Ames mutagenesis - 0.8428 84.28%
Human Ether-a-go-go-Related Gene inhibition - 0.6300 63.00%
Micronuclear - 0.9900 99.00%
Hepatotoxicity + 0.6302 63.02%
skin sensitisation + 0.9293 92.93%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity - 0.7245 72.45%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.6129 61.29%
Acute Oral Toxicity (c) IV 0.5428 54.28%
Estrogen receptor binding - 0.8926 89.26%
Androgen receptor binding - 0.7714 77.14%
Thyroid receptor binding - 0.7551 75.51%
Glucocorticoid receptor binding - 0.8105 81.05%
Aromatase binding - 0.7580 75.80%
PPAR gamma - 0.9268 92.68%
Honey bee toxicity - 0.8493 84.93%
Biodegradation + 0.5250 52.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9769 97.69%

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 95.60% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.02% 96.09%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 92.68% 97.23%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.13% 95.58%
CHEMBL226 P30542 Adenosine A1 receptor 90.76% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.41% 97.09%
CHEMBL3837 P07711 Cathepsin L 83.96% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.77% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.75% 98.05%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.91% 96.47%
CHEMBL2996 Q05655 Protein kinase C delta 81.82% 97.79%
CHEMBL2581 P07339 Cathepsin D 81.15% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.22% 85.31%

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.
Aloe africana
Aloe ferox
Aloe spicata
Aloe vera

Cross-Links

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PubChem 565405
NPASS NPC8236
LOTUS LTS0179785
wikiData Q105002165