(S)-beta-macrocarpene

Details

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Internal ID b34e9bbf-df51-4fcc-ad0f-d993d58dc54b
Taxonomy Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
IUPAC Name 5,5-dimethyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]cyclohexene
SMILES (Canonical) CC1=CCC(CC1)C2=CCCC(C2)(C)C
SMILES (Isomeric) CC1=CC[C@H](CC1)C2=CCCC(C2)(C)C
InChI InChI=1S/C15H24/c1-12-6-8-13(9-7-12)14-5-4-10-15(2,3)11-14/h5-6,13H,4,7-11H2,1-3H3/t13-/m1/s1
InChI Key BKRLNEMLMVJATK-CYBMUJFWSA-N
Popularity 3 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 4.30
Atomic LogP (AlogP) 4.87
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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(-)-beta-macrocarpene
(1'S)-4',5,5-trimethyl-1,1'-bi(cyclohexane)-1,3'-diene
CHEBI:61344
C19752
Q27131048

2D Structure

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2D Structure of (S)-beta-macrocarpene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9930 99.30%
Caco-2 + 0.9053 90.53%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.4138 41.38%
OATP2B1 inhibitior - 0.8477 84.77%
OATP1B1 inhibitior + 0.9596 95.96%
OATP1B3 inhibitior + 0.8389 83.89%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.8132 81.32%
P-glycoprotein inhibitior - 0.9379 93.79%
P-glycoprotein substrate - 0.8786 87.86%
CYP3A4 substrate + 0.5093 50.93%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.7640 76.40%
CYP3A4 inhibition - 0.9152 91.52%
CYP2C9 inhibition - 0.8433 84.33%
CYP2C19 inhibition - 0.8014 80.14%
CYP2D6 inhibition - 0.9474 94.74%
CYP1A2 inhibition - 0.9000 90.00%
CYP2C8 inhibition - 0.6700 67.00%
CYP inhibitory promiscuity + 0.5313 53.13%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.4634 46.34%
Eye corrosion - 0.8079 80.79%
Eye irritation - 0.5126 51.26%
Skin irritation - 0.6981 69.81%
Skin corrosion - 0.9761 97.61%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7799 77.99%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.6090 60.90%
skin sensitisation + 0.7969 79.69%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.5714 57.14%
Acute Oral Toxicity (c) III 0.7173 71.73%
Estrogen receptor binding - 0.8901 89.01%
Androgen receptor binding - 0.7851 78.51%
Thyroid receptor binding - 0.7653 76.53%
Glucocorticoid receptor binding - 0.7411 74.11%
Aromatase binding - 0.7904 79.04%
PPAR gamma - 0.8359 83.59%
Honey bee toxicity - 0.9034 90.34%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.6600 66.00%
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 92.56% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.93% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.58% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.85% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.97% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.53% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.56% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.26% 95.56%
CHEMBL2581 P07339 Cathepsin D 80.00% 98.95%

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.
Cupressus macrocarpa

Cross-Links

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PubChem 49859620
LOTUS LTS0210176
wikiData Q27131048