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(1R,4aR,6S,8aR)-1-[2-[(1R,2R)-2-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-1-methyl-5-oxocyclopentyl]ethyl]-6-hydroxy-8a-methyl-5-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-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 9039b779-3e95-4ff5-895e-a93972f4e34f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
IUPAC Name (1R,4aR,6S,8aR)-1-[2-[(1R,2R)-2-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-1-methyl-5-oxocyclopentyl]ethyl]-6-hydroxy-8a-methyl-5-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H50O3/c1-8-22(19(2)3)10-9-20(4)23-12-14-28(33)30(23,7)17-15-25-27(32)13-11-24-21(5)26(31)16-18-29(24,25)6/h19-20,22-26,31H,5,8-18H2,1-4,6-7H3/t20-,22+,23-,24+,25+,26+,29-,30-/m1/s1
InChI Key GBSGIDZKDVEYCC-ICGVCTMTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O3
Molecular Weight 458.70 g/mol
Exact Mass 458.37599545 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 6.60
Atomic LogP (AlogP) 7.16
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,4aR,6S,8aR)-1-[2-[(1R,2R)-2-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-1-methyl-5-oxocyclopentyl]ethyl]-6-hydroxy-8a-methyl-5-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-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 - 0.5486 54.86%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7516 75.16%
OATP2B1 inhibitior - 0.5747 57.47%
OATP1B1 inhibitior + 0.8841 88.41%
OATP1B3 inhibitior + 0.9201 92.01%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.8893 88.93%
P-glycoprotein inhibitior - 0.4499 44.99%
P-glycoprotein substrate - 0.5459 54.59%
CYP3A4 substrate + 0.6603 66.03%
CYP2C9 substrate - 0.8495 84.95%
CYP2D6 substrate - 0.7671 76.71%
CYP3A4 inhibition - 0.5929 59.29%
CYP2C9 inhibition - 0.8572 85.72%
CYP2C19 inhibition - 0.8363 83.63%
CYP2D6 inhibition - 0.9419 94.19%
CYP1A2 inhibition - 0.9650 96.50%
CYP2C8 inhibition - 0.7585 75.85%
CYP inhibitory promiscuity - 0.7074 70.74%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6340 63.40%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9240 92.40%
Skin irritation + 0.5885 58.85%
Skin corrosion - 0.9458 94.58%
Ames mutagenesis - 0.7291 72.91%
Human Ether-a-go-go-Related Gene inhibition - 0.5097 50.97%
Micronuclear - 0.9100 91.00%
Hepatotoxicity + 0.6240 62.40%
skin sensitisation - 0.5692 56.92%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8350 83.50%
Acute Oral Toxicity (c) III 0.5243 52.43%
Estrogen receptor binding + 0.7097 70.97%
Androgen receptor binding + 0.6851 68.51%
Thyroid receptor binding + 0.6185 61.85%
Glucocorticoid receptor binding + 0.7690 76.90%
Aromatase binding + 0.5235 52.35%
PPAR gamma - 0.5505 55.05%
Honey bee toxicity - 0.8107 81.07%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6134 61.34%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.55% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.44% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.64% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.48% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.96% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.71% 97.09%
CHEMBL1977 P11473 Vitamin D receptor 87.66% 99.43%
CHEMBL1937 Q92769 Histone deacetylase 2 87.43% 94.75%
CHEMBL221 P23219 Cyclooxygenase-1 86.29% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.20% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.71% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.38% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.11% 96.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.80% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.63% 99.23%
CHEMBL4072 P07858 Cathepsin B 83.52% 93.67%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.37% 92.78%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.05% 96.77%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.71% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.33% 98.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.86% 92.62%
CHEMBL1871 P10275 Androgen Receptor 80.33% 96.43%

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 162862618
LOTUS LTS0009785
wikiData Q105006060