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2-[(1R,2S,5R)-2-[(2S,6S,8aS)-6-hydroxy-8a-methyl-1-oxo-2,3,5,6,7,8-hexahydronaphthalen-2-yl]-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopentyl]ethyl acetate

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 55b22981-c952-4539-a3cc-71e953bd6d58
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name 2-[(1R,2S,5R)-2-[(2S,6S,8aS)-6-hydroxy-8a-methyl-1-oxo-2,3,5,6,7,8-hexahydronaphthalen-2-yl]-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopentyl]ethyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H48O4/c1-19(2)20(3)8-9-21(4)26-12-13-27(30(26,7)16-17-34-22(5)31)25-11-10-23-18-24(32)14-15-29(23,6)28(25)33/h8-10,19-21,24-27,32H,11-18H2,1-7H3/b9-8+/t20-,21+,24-,25-,26+,27-,29-,30+/m0/s1
InChI Key AXJAPIKLGIZTPC-KAYCTABQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O4
Molecular Weight 472.70 g/mol
Exact Mass 472.35526001 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 6.40
Atomic LogP (AlogP) 6.52
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(1R,2S,5R)-2-[(2S,6S,8aS)-6-hydroxy-8a-methyl-1-oxo-2,3,5,6,7,8-hexahydronaphthalen-2-yl]-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopentyl]ethyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9975 99.75%
Caco-2 - 0.5884 58.84%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.9273 92.73%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8196 81.96%
OATP1B3 inhibitior + 0.8743 87.43%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7391 73.91%
BSEP inhibitior + 0.9431 94.31%
P-glycoprotein inhibitior + 0.7920 79.20%
P-glycoprotein substrate + 0.5067 50.67%
CYP3A4 substrate + 0.7076 70.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8642 86.42%
CYP3A4 inhibition - 0.8750 87.50%
CYP2C9 inhibition - 0.7849 78.49%
CYP2C19 inhibition - 0.9386 93.86%
CYP2D6 inhibition - 0.9537 95.37%
CYP1A2 inhibition - 0.9518 95.18%
CYP2C8 inhibition + 0.5387 53.87%
CYP inhibitory promiscuity - 0.8760 87.60%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6563 65.63%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9592 95.92%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9658 96.58%
Ames mutagenesis - 0.6444 64.44%
Human Ether-a-go-go-Related Gene inhibition - 0.4323 43.23%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5194 51.94%
skin sensitisation - 0.8314 83.14%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.6019 60.19%
Acute Oral Toxicity (c) III 0.5996 59.96%
Estrogen receptor binding + 0.8022 80.22%
Androgen receptor binding + 0.7661 76.61%
Thyroid receptor binding + 0.5370 53.70%
Glucocorticoid receptor binding + 0.7753 77.53%
Aromatase binding + 0.5694 56.94%
PPAR gamma - 0.4832 48.32%
Honey bee toxicity - 0.6677 66.77%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.04% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.95% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.90% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.00% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.80% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.95% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.10% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 89.80% 95.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.14% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.08% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.03% 95.89%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.24% 89.34%
CHEMBL299 P17252 Protein kinase C alpha 84.25% 98.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.57% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.10% 91.07%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.73% 93.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.21% 82.69%
CHEMBL5028 O14672 ADAM10 81.41% 97.50%
CHEMBL221 P23219 Cyclooxygenase-1 81.33% 90.17%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.66% 89.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.44% 99.17%
CHEMBL255 P29275 Adenosine A2b receptor 80.17% 98.59%

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 53381438
LOTUS LTS0169276
wikiData Q104920592