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(1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(E,2S)-5-methylhex-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol

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 22a77716-d6dc-49aa-9955-a0334e62de1f
Taxonomy Benzenoids > Phenols > Cresols > Para cresols
IUPAC Name (1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(E,2S)-5-methylhex-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H40O2/c1-17(2)6-7-19(4)23-12-13-24-22(25(28)14-15-26(23,24)5)11-9-20-16-21(27)10-8-18(20)3/h6-8,10,16-17,19,22-25,27-28H,9,11-15H2,1-5H3/b7-6+/t19-,22-,23+,24-,25+,26+/m0/s1
InChI Key YRVRPIWMDMUJBK-YCDFWXJWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H40O2
Molecular Weight 384.60 g/mol
Exact Mass 384.302830514 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 7.10
Atomic LogP (AlogP) 6.28
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(E,2S)-5-methylhex-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.5265 52.65%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7467 74.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7870 78.70%
OATP1B3 inhibitior + 0.9201 92.01%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7227 72.27%
P-glycoprotein inhibitior + 0.5935 59.35%
P-glycoprotein substrate + 0.5371 53.71%
CYP3A4 substrate + 0.6953 69.53%
CYP2C9 substrate - 0.7632 76.32%
CYP2D6 substrate + 0.3657 36.57%
CYP3A4 inhibition - 0.8158 81.58%
CYP2C9 inhibition - 0.9201 92.01%
CYP2C19 inhibition - 0.7183 71.83%
CYP2D6 inhibition - 0.9400 94.00%
CYP1A2 inhibition + 0.7601 76.01%
CYP2C8 inhibition + 0.6118 61.18%
CYP inhibitory promiscuity + 0.5859 58.59%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6200 62.00%
Carcinogenicity (trinary) Non-required 0.5551 55.51%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9849 98.49%
Skin irritation - 0.6067 60.67%
Skin corrosion - 0.9399 93.99%
Ames mutagenesis - 0.6444 64.44%
Human Ether-a-go-go-Related Gene inhibition + 0.8069 80.69%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.6625 66.25%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9526 95.26%
Acute Oral Toxicity (c) III 0.7170 71.70%
Estrogen receptor binding + 0.9027 90.27%
Androgen receptor binding + 0.8224 82.24%
Thyroid receptor binding + 0.7333 73.33%
Glucocorticoid receptor binding + 0.6355 63.55%
Aromatase binding + 0.6645 66.45%
PPAR gamma + 0.5484 54.84%
Honey bee toxicity - 0.8467 84.67%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9965 99.65%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.07% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.25% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 95.26% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.88% 96.09%
CHEMBL242 Q92731 Estrogen receptor beta 93.77% 98.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.62% 97.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.43% 89.62%
CHEMBL226 P30542 Adenosine A1 receptor 90.30% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.06% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 89.60% 94.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.32% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.08% 95.56%
CHEMBL240 Q12809 HERG 87.85% 89.76%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.30% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.64% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.11% 86.33%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 85.05% 97.23%
CHEMBL4581 P52732 Kinesin-like protein 1 83.71% 93.18%
CHEMBL236 P41143 Delta opioid receptor 83.51% 99.35%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.97% 85.31%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.62% 99.18%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.46% 93.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.19% 90.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.87% 89.00%

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.
There are no matching plants.

Cross-Links

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PubChem 163054886
LOTUS LTS0126326
wikiData Q105353142