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(1R,2S,3aS,4S,7aS)-2-hydroxy-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

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 4e3a3ee8-2a42-49ea-98c3-af502f7f6caf
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (1R,2S,3aS,4S,7aS)-2-hydroxy-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H42O3/c1-17(2)7-6-8-19(4)26-25(30)16-23-22(24(29)13-14-27(23,26)5)12-10-20-15-21(28)11-9-18(20)3/h9,11,15,17,19,22-23,25-26,28,30H,6-8,10,12-14,16H2,1-5H3/t19?,22-,23-,25-,26-,27-/m0/s1
InChI Key USFQLAVWHQCNDG-KNVGVKOZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42O3
Molecular Weight 414.60 g/mol
Exact Mass 414.31339520 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.08
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2S,3aS,4S,7aS)-2-hydroxy-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

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 + 0.5244 52.44%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8599 85.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8749 87.49%
OATP1B3 inhibitior + 0.9658 96.58%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9196 91.96%
P-glycoprotein inhibitior + 0.5840 58.40%
P-glycoprotein substrate + 0.6333 63.33%
CYP3A4 substrate + 0.6943 69.43%
CYP2C9 substrate - 0.5666 56.66%
CYP2D6 substrate - 0.6651 66.51%
CYP3A4 inhibition - 0.8265 82.65%
CYP2C9 inhibition - 0.8706 87.06%
CYP2C19 inhibition - 0.9098 90.98%
CYP2D6 inhibition - 0.9375 93.75%
CYP1A2 inhibition - 0.5859 58.59%
CYP2C8 inhibition + 0.5213 52.13%
CYP inhibitory promiscuity - 0.6843 68.43%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.6507 65.07%
Eye corrosion - 0.9949 99.49%
Eye irritation - 0.9701 97.01%
Skin irritation - 0.5123 51.23%
Skin corrosion - 0.9552 95.52%
Ames mutagenesis - 0.6678 66.78%
Human Ether-a-go-go-Related Gene inhibition - 0.5058 50.58%
Micronuclear - 0.9700 97.00%
Hepatotoxicity + 0.5533 55.33%
skin sensitisation - 0.8252 82.52%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9344 93.44%
Acute Oral Toxicity (c) III 0.6974 69.74%
Estrogen receptor binding + 0.8716 87.16%
Androgen receptor binding + 0.8236 82.36%
Thyroid receptor binding + 0.6919 69.19%
Glucocorticoid receptor binding + 0.8273 82.73%
Aromatase binding + 0.5997 59.97%
PPAR gamma + 0.6542 65.42%
Honey bee toxicity - 0.8151 81.51%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6700 67.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.09% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.73% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.70% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.66% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.57% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.44% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.20% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.05% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.71% 93.40%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.25% 85.31%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.06% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 89.17% 97.79%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.33% 82.38%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 88.32% 90.93%
CHEMBL1937 Q92769 Histone deacetylase 2 88.06% 94.75%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.43% 95.58%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.14% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.12% 100.00%
CHEMBL236 P41143 Delta opioid receptor 84.46% 99.35%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.21% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 84.16% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.55% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.88% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 81.99% 95.93%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.04% 85.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.24% 91.71%

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 9866499
LOTUS LTS0265776
wikiData Q105278188