beta-Barbatene

Details

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Internal ID 6c7ddea9-65af-4395-94b4-35377dacfd1f
Taxonomy Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
IUPAC Name (1R,2R,6S,7R)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecane
SMILES (Canonical) CC12CCC(=C)C(C1)C3(C2(CCC3)C)C
SMILES (Isomeric) C[C@@]12CCC(=C)[C@@H](C1)[C@]3([C@@]2(CCC3)C)C
InChI InChI=1S/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h12H,1,5-10H2,2-4H3/t12-,13-,14+,15-/m1/s1
InChI Key RTONMYLSQISFQA-APIJFGDWSA-N
Popularity 21 references 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 5.00
Atomic LogP (AlogP) 4.56
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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(+)-beta-barbatene
CHEBI:193086

2D Structure

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2D Structure of beta-Barbatene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9918 99.18%
Caco-2 + 0.8465 84.65%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Lysosomes 0.8233 82.33%
OATP2B1 inhibitior - 0.8433 84.33%
OATP1B1 inhibitior + 0.8703 87.03%
OATP1B3 inhibitior + 0.8743 87.43%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.8294 82.94%
P-glycoprotein inhibitior - 0.9301 93.01%
P-glycoprotein substrate - 0.9248 92.48%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate - 0.7441 74.41%
CYP3A4 inhibition - 0.8165 81.65%
CYP2C9 inhibition - 0.8024 80.24%
CYP2C19 inhibition - 0.7612 76.12%
CYP2D6 inhibition - 0.9370 93.70%
CYP1A2 inhibition - 0.7194 71.94%
CYP2C8 inhibition - 0.9120 91.20%
CYP inhibitory promiscuity - 0.6936 69.36%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.4711 47.11%
Eye corrosion - 0.9409 94.09%
Eye irritation + 0.9006 90.06%
Skin irritation + 0.5403 54.03%
Skin corrosion - 0.9763 97.63%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.6053 60.53%
skin sensitisation + 0.7962 79.62%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity - 0.5667 56.67%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.7356 73.56%
Acute Oral Toxicity (c) III 0.8029 80.29%
Estrogen receptor binding - 0.8601 86.01%
Androgen receptor binding + 0.6541 65.41%
Thyroid receptor binding - 0.8277 82.77%
Glucocorticoid receptor binding - 0.8438 84.38%
Aromatase binding - 0.6796 67.96%
PPAR gamma - 0.8114 81.14%
Honey bee toxicity - 0.8575 85.75%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.5500 55.00%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.23% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.96% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.11% 91.11%
CHEMBL259 P32245 Melanocortin receptor 4 86.79% 95.38%
CHEMBL1937 Q92769 Histone deacetylase 2 86.41% 94.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.45% 82.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.09% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 81.96% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.69% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.00% 90.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.25% 92.94%

Cross-Links

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PubChem 14109421
LOTUS LTS0027883
wikiData Q75064588