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[6-[[15-[4-Acetyloxy-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] 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 4c25950e-1452-43a2-91c0-96fd8790e3f1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [6-[[15-[4-acetyloxy-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
SMILES (Canonical) CC(CC(C1C(O1)(C)C)OC(=O)C)C2C(=O)C(C3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)OC(=O)C)O)O)C)C)O
SMILES (Isomeric) CC(CC(C1C(O1)(C)C)OC(=O)C)C2C(=O)C(C3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)OC(=O)C)O)O)C)C)O
InChI InChI=1S/C39H60O11/c1-19(16-22(47-20(2)40)32-35(6,7)50-32)27-29(43)31(45)37(9)25-11-10-24-34(4,5)26(12-13-38(24)18-39(25,38)15-14-36(27,37)8)49-33-30(44)28(42)23(17-46-33)48-21(3)41/h19,22-28,30-33,42,44-45H,10-18H2,1-9H3
InChI Key MRJOSYQMJVDQDS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H60O11
Molecular Weight 704.90 g/mol
Exact Mass 704.41356273 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.11
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[[15-[4-Acetyloxy-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7776 77.76%
Caco-2 - 0.8592 85.92%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8470 84.70%
OATP2B1 inhibitior - 0.8686 86.86%
OATP1B1 inhibitior + 0.8177 81.77%
OATP1B3 inhibitior + 0.8826 88.26%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.5585 55.85%
P-glycoprotein inhibitior + 0.7757 77.57%
P-glycoprotein substrate + 0.5750 57.50%
CYP3A4 substrate + 0.7231 72.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8778 87.78%
CYP3A4 inhibition - 0.8896 88.96%
CYP2C9 inhibition - 0.7491 74.91%
CYP2C19 inhibition - 0.8441 84.41%
CYP2D6 inhibition - 0.9576 95.76%
CYP1A2 inhibition - 0.8138 81.38%
CYP2C8 inhibition + 0.7018 70.18%
CYP inhibitory promiscuity - 0.9682 96.82%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6939 69.39%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9128 91.28%
Skin irritation - 0.6858 68.58%
Skin corrosion - 0.9370 93.70%
Ames mutagenesis + 0.5236 52.36%
Human Ether-a-go-go-Related Gene inhibition - 0.3693 36.93%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.5859 58.59%
skin sensitisation - 0.9043 90.43%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6305 63.05%
Acute Oral Toxicity (c) I 0.4383 43.83%
Estrogen receptor binding + 0.6893 68.93%
Androgen receptor binding + 0.7457 74.57%
Thyroid receptor binding - 0.5465 54.65%
Glucocorticoid receptor binding + 0.7287 72.87%
Aromatase binding + 0.6897 68.97%
PPAR gamma + 0.7159 71.59%
Honey bee toxicity - 0.6543 65.43%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9730 97.30%

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 98.48% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.41% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.48% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.90% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.59% 94.45%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 91.87% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.90% 89.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.04% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.76% 95.56%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.77% 97.28%
CHEMBL221 P23219 Cyclooxygenase-1 88.67% 90.17%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.38% 95.71%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.61% 95.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.19% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.12% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.55% 93.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.21% 89.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.14% 92.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.13% 100.00%
CHEMBL3837 P07711 Cathepsin L 83.62% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.62% 96.77%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.26% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.02% 100.00%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.60% 96.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.90% 93.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.68% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.34% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.20% 92.62%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.79% 97.47%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.55% 82.50%

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.
Actaea racemosa

Cross-Links

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PubChem 85343918
LOTUS LTS0211201
wikiData Q105170639