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[(1S,4aS,4bR,6S,6aR,9R,10aS,10bR,12aS)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl] (3S)-3-hydroxypentanoate

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 ba2c2241-dba9-4f51-a0d2-6969cc61125f
Taxonomy Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives
IUPAC Name [(1S,4aS,4bR,6S,6aR,9R,10aS,10bR,12aS)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl] (3S)-3-hydroxypentanoate
SMILES (Canonical) CCC(CC(=O)OC1CC2C3(CCCC(C3CCC2(C4C1(C=C(C(C4)O)C(=O)C)C)C)(C)CC)C)O
SMILES (Isomeric) CC[C@@H](CC(=O)O[C@H]1C[C@@H]2[C@]3(CCC[C@]([C@@H]3CC[C@]2([C@H]4[C@]1(C=C([C@@H](C4)O)C(=O)C)C)C)(C)CC)C)O
InChI InChI=1S/C31H50O5/c1-8-20(33)15-27(35)36-26-17-25-29(5)13-10-12-28(4,9-2)23(29)11-14-30(25,6)24-16-22(34)21(19(3)32)18-31(24,26)7/h18,20,22-26,33-34H,8-17H2,1-7H3/t20-,22+,23-,24-,25+,26-,28-,29-,30-,31+/m0/s1
InChI Key BDEUTUVWHAOBSE-WFELXYPGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O5
Molecular Weight 502.70 g/mol
Exact Mass 502.36582469 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 7.30
Atomic LogP (AlogP) 6.00
H-Bond Acceptor 5
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 [(1S,4aS,4bR,6S,6aR,9R,10aS,10bR,12aS)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl] (3S)-3-hydroxypentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9944 99.44%
Caco-2 - 0.6041 60.41%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7154 71.54%
OATP2B1 inhibitior - 0.5767 57.67%
OATP1B1 inhibitior + 0.8430 84.30%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9492 94.92%
P-glycoprotein inhibitior + 0.6147 61.47%
P-glycoprotein substrate + 0.5336 53.36%
CYP3A4 substrate + 0.6947 69.47%
CYP2C9 substrate - 0.7829 78.29%
CYP2D6 substrate - 0.8897 88.97%
CYP3A4 inhibition - 0.5362 53.62%
CYP2C9 inhibition - 0.9266 92.66%
CYP2C19 inhibition - 0.9211 92.11%
CYP2D6 inhibition - 0.9386 93.86%
CYP1A2 inhibition - 0.9287 92.87%
CYP2C8 inhibition + 0.5415 54.15%
CYP inhibitory promiscuity - 0.8976 89.76%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9343 93.43%
Carcinogenicity (trinary) Non-required 0.6346 63.46%
Eye corrosion - 0.9941 99.41%
Eye irritation - 0.9084 90.84%
Skin irritation + 0.6300 63.00%
Skin corrosion - 0.9579 95.79%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7180 71.80%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6817 68.17%
skin sensitisation - 0.7567 75.67%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8947 89.47%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8091 80.91%
Acute Oral Toxicity (c) I 0.5015 50.15%
Estrogen receptor binding + 0.8312 83.12%
Androgen receptor binding + 0.6681 66.81%
Thyroid receptor binding + 0.5465 54.65%
Glucocorticoid receptor binding + 0.7857 78.57%
Aromatase binding + 0.7418 74.18%
PPAR gamma + 0.7324 73.24%
Honey bee toxicity - 0.7051 70.51%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9968 99.68%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.99% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.99% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.04% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.52% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.17% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.90% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.60% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.62% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 85.82% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.62% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.95% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.56% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.33% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.24% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.24% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.00% 100.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 82.96% 92.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.76% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.16% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.02% 97.28%
CHEMBL5255 O00206 Toll-like receptor 4 80.56% 92.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.32% 90.08%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162929366
LOTUS LTS0111980
wikiData Q104924000