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7-hydroxy-3-[2-(2-hydroxyethyl)-2-methyl-3-(6-methylheptan-2-yl)cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-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 9a569baa-0dea-459d-8d18-4ee5822c45f3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 7-hydroxy-3-[2-(2-hydroxyethyl)-2-methyl-3-(6-methylheptan-2-yl)cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one
SMILES (Canonical) CC(C)CCCC(C)C1CCC(C1(C)CCO)C2CC3C4(O3)CC(CCC4(C2=O)C)O
SMILES (Isomeric) CC(C)CCCC(C)C1CCC(C1(C)CCO)C2CC3C4(O3)CC(CCC4(C2=O)C)O
InChI InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23-27(31-23)16-19(29)11-12-26(27,5)24(20)30/h17-23,28-29H,6-16H2,1-5H3
InChI Key QKTFOALELBKRRS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H46O4
Molecular Weight 434.70 g/mol
Exact Mass 434.33960994 g/mol
Topological Polar Surface Area (TPSA) 70.10 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.14
H-Bond Acceptor 4
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 7-hydroxy-3-[2-(2-hydroxyethyl)-2-methyl-3-(6-methylheptan-2-yl)cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9914 99.14%
Caco-2 + 0.5259 52.59%
Blood Brain Barrier + 0.5885 58.85%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7154 71.54%
OATP2B1 inhibitior - 0.5760 57.60%
OATP1B1 inhibitior + 0.8732 87.32%
OATP1B3 inhibitior + 0.9454 94.54%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7621 76.21%
BSEP inhibitior + 0.5789 57.89%
P-glycoprotein inhibitior - 0.6270 62.70%
P-glycoprotein substrate + 0.7067 70.67%
CYP3A4 substrate + 0.7078 70.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7817 78.17%
CYP3A4 inhibition - 0.6547 65.47%
CYP2C9 inhibition - 0.6866 68.66%
CYP2C19 inhibition - 0.8525 85.25%
CYP2D6 inhibition - 0.9508 95.08%
CYP1A2 inhibition - 0.7900 79.00%
CYP2C8 inhibition - 0.6326 63.26%
CYP inhibitory promiscuity - 0.9289 92.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6935 69.35%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9428 94.28%
Skin irritation - 0.7052 70.52%
Skin corrosion - 0.9486 94.86%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4505 45.05%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6903 69.03%
skin sensitisation - 0.8437 84.37%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.5485 54.85%
Acute Oral Toxicity (c) III 0.3982 39.82%
Estrogen receptor binding + 0.7487 74.87%
Androgen receptor binding + 0.7535 75.35%
Thyroid receptor binding + 0.5990 59.90%
Glucocorticoid receptor binding + 0.8366 83.66%
Aromatase binding + 0.6371 63.71%
PPAR gamma + 0.5377 53.77%
Honey bee toxicity - 0.7560 75.60%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9272 92.72%

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 98.11% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.93% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.90% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.13% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.66% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.79% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 92.18% 95.93%
CHEMBL299 P17252 Protein kinase C alpha 91.55% 98.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.67% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.75% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 85.80% 94.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.67% 96.77%
CHEMBL2996 Q05655 Protein kinase C delta 85.40% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.18% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 85.13% 98.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.65% 93.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.56% 94.66%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.11% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.39% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.71% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.21% 97.14%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.96% 86.92%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.67% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.44% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.26% 95.89%

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 73236902
LOTUS LTS0199495
wikiData Q105223311