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2-((1S,6S)-3-Methyl-6-(1-methylethyl)-2-cyclohexen-1-yl)-5-pentyl-1,3-benzenediol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 1326b191-f52f-4497-9a30-36c93880649b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
IUPAC Name 2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H32O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-14,17-18,22-23H,5-10H2,1-4H3/t17-,18+/m0/s1
InChI Key PCXRACLQFPRCBB-ZWKOTPCHSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C21H32O2
Molecular Weight 316.50 g/mol
Exact Mass 316.240230259 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 6.60
Atomic LogP (AlogP) 5.93
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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877660-90-7
K2X8KX5UDK
DTXSID501132586
2-((1S,6S)-3-Methyl-6-(1-methylethyl)-2-cyclohexen-1-yl)-5-pentyl-1,3-benzenediol
2-((1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol
2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
RefChem:1060458
DTXCID301564230
CHEMBL5431714
1,3-Benzenediol, 2-[(1S,6S)-3-methyl-6-(1-methylethyl)-2-cyclohexen-1-yl]-5-pentyl-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 2-((1S,6S)-3-Methyl-6-(1-methylethyl)-2-cyclohexen-1-yl)-5-pentyl-1,3-benzenediol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9950 99.50%
Caco-2 + 0.8492 84.92%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7584 75.84%
OATP2B1 inhibitior - 0.7162 71.62%
OATP1B1 inhibitior + 0.8856 88.56%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.5806 58.06%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.5788 57.88%
CYP3A4 substrate + 0.5699 56.99%
CYP2C9 substrate + 0.5892 58.92%
CYP2D6 substrate + 0.3780 37.80%
CYP3A4 inhibition + 0.6519 65.19%
CYP2C9 inhibition + 0.6984 69.84%
CYP2C19 inhibition + 0.7764 77.64%
CYP2D6 inhibition - 0.6997 69.97%
CYP1A2 inhibition + 0.8207 82.07%
CYP2C8 inhibition - 0.6024 60.24%
CYP inhibitory promiscuity + 0.9725 97.25%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7611 76.11%
Carcinogenicity (trinary) Non-required 0.6008 60.08%
Eye corrosion - 0.9696 96.96%
Eye irritation - 0.8839 88.39%
Skin irritation - 0.7006 70.06%
Skin corrosion - 0.7735 77.35%
Ames mutagenesis - 0.7737 77.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7736 77.36%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation + 0.5794 57.94%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.8770 87.70%
Acute Oral Toxicity (c) III 0.6085 60.85%
Estrogen receptor binding + 0.5631 56.31%
Androgen receptor binding + 0.7727 77.27%
Thyroid receptor binding + 0.7281 72.81%
Glucocorticoid receptor binding + 0.6933 69.33%
Aromatase binding + 0.6159 61.59%
PPAR gamma + 0.8591 85.91%
Honey bee toxicity - 0.9546 95.46%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6347 63.47%
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
CHEMBL2581 P07339 Cathepsin D 98.42% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.44% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.18% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.37% 97.25%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 93.13% 95.34%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.95% 95.17%
CHEMBL230 P35354 Cyclooxygenase-2 91.80% 89.63%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.75% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.55% 99.18%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.46% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.30% 90.71%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 88.79% 92.68%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.25% 99.17%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 87.93% 97.23%
CHEMBL5805 Q9NR97 Toll-like receptor 8 86.95% 96.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.51% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 85.05% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.92% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.62% 93.56%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.28% 90.24%
CHEMBL4581 P52732 Kinesin-like protein 1 83.41% 93.18%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.38% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.23% 97.29%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.81% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.74% 95.56%
CHEMBL3202 P48147 Prolyl endopeptidase 81.71% 90.65%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.22% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.46% 96.95%

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.
Cannabis sativa

Cross-Links

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PubChem 11716677
LOTUS LTS0174617
wikiData Q66311060