Cyclopenta[c]pentalene, 1,2,3,3a,4,5,7,8-octahydro-1,4,4,6-tetramethyl-, (1R,3aS,8aS)-

Details

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Internal ID 67f2933b-cd46-4688-ac32-7216a723c603
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes
IUPAC Name 4,7,7,11-tetramethyltricyclo[6.3.0.01,5]undec-4-ene
SMILES (Canonical) CC1CCC2C13CCC(=C3CC2(C)C)C
SMILES (Isomeric) CC1CCC2C13CCC(=C3CC2(C)C)C
InChI InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-13(15)14(3,4)9-12(10)15/h11,13H,5-9H2,1-4H3
InChI Key ZRXJARPSARBQCO-UHFFFAOYSA-N
Popularity 2 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) 4.56
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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(1R,3aS,8aS)-1,4,4,6-Tetramethyl-1,2,3,3a,4,5,7,8-octahydrocyclopenta[c]pentalene
ZRXJARPSARBQCO-UHFFFAOYSA-N
Cyclopenta[c]pentalene, 1,2,3,3a,4,5,7,8-octahydro-1,4,4,6-tetramethyl-, (1R,3aS,8aS)-

2D Structure

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2D Structure of Cyclopenta[c]pentalene, 1,2,3,3a,4,5,7,8-octahydro-1,4,4,6-tetramethyl-, (1R,3aS,8aS)-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9922 99.22%
Caco-2 + 0.7973 79.73%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.6857 68.57%
Subcellular localzation Lysosomes 0.6746 67.46%
OATP2B1 inhibitior - 0.8424 84.24%
OATP1B1 inhibitior + 0.9028 90.28%
OATP1B3 inhibitior + 0.9659 96.59%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.9395 93.95%
P-glycoprotein inhibitior - 0.8935 89.35%
P-glycoprotein substrate - 0.9201 92.01%
CYP3A4 substrate + 0.5327 53.27%
CYP2C9 substrate - 0.5969 59.69%
CYP2D6 substrate - 0.7431 74.31%
CYP3A4 inhibition - 0.9267 92.67%
CYP2C9 inhibition - 0.7215 72.15%
CYP2C19 inhibition - 0.6971 69.71%
CYP2D6 inhibition - 0.9340 93.40%
CYP1A2 inhibition - 0.7711 77.11%
CYP2C8 inhibition - 0.8000 80.00%
CYP inhibitory promiscuity - 0.7639 76.39%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Warning 0.4611 46.11%
Eye corrosion - 0.8903 89.03%
Eye irritation + 0.9346 93.46%
Skin irritation + 0.5644 56.44%
Skin corrosion - 0.9734 97.34%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6458 64.58%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.6281 62.81%
skin sensitisation + 0.8633 86.33%
Respiratory toxicity - 0.6889 68.89%
Reproductive toxicity - 0.7222 72.22%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity + 0.5544 55.44%
Acute Oral Toxicity (c) III 0.7493 74.93%
Estrogen receptor binding - 0.8356 83.56%
Androgen receptor binding - 0.6049 60.49%
Thyroid receptor binding - 0.7458 74.58%
Glucocorticoid receptor binding - 0.8558 85.58%
Aromatase binding - 0.7574 75.74%
PPAR gamma - 0.8106 81.06%
Honey bee toxicity - 0.8728 87.28%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.7400 74.00%
Fish aquatic toxicity + 0.9952 99.52%

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 90.59% 97.25%
CHEMBL1951 P21397 Monoamine oxidase A 88.92% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.92% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.90% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.87% 92.94%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 83.47% 86.00%
CHEMBL240 Q12809 HERG 83.41% 89.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.39% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.73% 100.00%
CHEMBL1871 P10275 Androgen Receptor 81.67% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.05% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.86% 97.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.19% 93.40%

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 73797127
NPASS NPC52420
LOTUS LTS0231346
wikiData Q105382308