(3aR,4R,7R)-1,4,8,8-Tetramethyl-2,3,4,5,6,7-hexahydro-3a,7-ethanoindene

Details

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Internal ID 6b8d9ec0-f5c0-42a9-a050-7048d73647ea
Taxonomy Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
IUPAC Name 4,9,11,11-tetramethyltricyclo[4.3.2.01,5]undec-4-ene
SMILES (Canonical) CC1CCC2C3=C(CCC13CC2(C)C)C
SMILES (Isomeric) CC1CCC2C3=C(CCC13CC2(C)C)C
InChI InChI=1S/C15H24/c1-10-7-8-15-9-14(3,4)12(13(10)15)6-5-11(15)2/h11-12H,5-9H2,1-4H3
InChI Key ANMYKTVFNJJBPX-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H24
Molecular Weight 204.35 g/mol
Exact Mass 204.187800766 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.56
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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ANMYKTVFNJJBPX-UHFFFAOYSA-N
(3aR,4R,7R)-1,4,8,8-Tetramethyl-2,3,4,5,6,7-hexahydro-3a,7-ethanoindene
3a,7-Ethano-3aH-indene, 2,3,4,5,6,7-hexahydro-1,4,8,8-tetramethyl-, (3aR,4R,7R)-

2D Structure

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2D Structure of (3aR,4R,7R)-1,4,8,8-Tetramethyl-2,3,4,5,6,7-hexahydro-3a,7-ethanoindene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9933 99.33%
Caco-2 + 0.7278 72.78%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Lysosomes 0.7289 72.89%
OATP2B1 inhibitior - 0.8398 83.98%
OATP1B1 inhibitior + 0.9129 91.29%
OATP1B3 inhibitior + 0.9537 95.37%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.9281 92.81%
P-glycoprotein inhibitior - 0.9161 91.61%
P-glycoprotein substrate - 0.8955 89.55%
CYP3A4 substrate + 0.5540 55.40%
CYP2C9 substrate - 0.5969 59.69%
CYP2D6 substrate - 0.7431 74.31%
CYP3A4 inhibition - 0.9170 91.70%
CYP2C9 inhibition - 0.7249 72.49%
CYP2C19 inhibition - 0.7247 72.47%
CYP2D6 inhibition - 0.9259 92.59%
CYP1A2 inhibition - 0.7863 78.63%
CYP2C8 inhibition - 0.8704 87.04%
CYP inhibitory promiscuity - 0.7182 71.82%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.4675 46.75%
Eye corrosion - 0.9351 93.51%
Eye irritation + 0.9561 95.61%
Skin irritation + 0.5515 55.15%
Skin corrosion - 0.9710 97.10%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3852 38.52%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.5120 51.20%
skin sensitisation + 0.8223 82.23%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.6333 63.33%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.6396 63.96%
Acute Oral Toxicity (c) III 0.7748 77.48%
Estrogen receptor binding - 0.8790 87.90%
Androgen receptor binding + 0.6144 61.44%
Thyroid receptor binding - 0.8122 81.22%
Glucocorticoid receptor binding - 0.8609 86.09%
Aromatase binding - 0.7057 70.57%
PPAR gamma - 0.8096 80.96%
Honey bee toxicity - 0.8941 89.41%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.7700 77.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.05% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.81% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.57% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.15% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.05% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.28% 91.11%
CHEMBL1871 P10275 Androgen Receptor 84.26% 96.43%
CHEMBL1937 Q92769 Histone deacetylase 2 83.14% 94.75%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.41% 86.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.87% 92.94%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.47% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.33% 95.89%

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.
Panax ginseng

Cross-Links

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PubChem 73797128
NPASS NPC304771