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butyl 6-(12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoate

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 c16633c0-2c82-41e1-8d6f-04ebcedfdff2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name butyl 6-(12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoate
SMILES (Canonical) CCCCOC(=O)C(C)CC(=O)CC(C)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)OC(=O)C)C)C
SMILES (Isomeric) CCCCOC(=O)C(C)CC(=O)CC(C)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)OC(=O)C)C)C
InChI InChI=1S/C36H54O9/c1-10-11-14-44-32(43)20(3)16-22(38)15-19(2)23-17-27(41)36(9)28-24(39)18-25-33(5,6)26(40)12-13-34(25,7)29(28)30(42)31(35(23,36)8)45-21(4)37/h19-20,23-26,31,39-40H,10-18H2,1-9H3
InChI Key RTEHLCKIRCYCAH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H54O9
Molecular Weight 630.80 g/mol
Exact Mass 630.37678330 g/mol
Topological Polar Surface Area (TPSA) 144.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.93
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of butyl 6-(12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9955 99.55%
Caco-2 - 0.8069 80.69%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.9078 90.78%
OATP2B1 inhibitior - 0.5683 56.83%
OATP1B1 inhibitior + 0.8491 84.91%
OATP1B3 inhibitior + 0.9367 93.67%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6025 60.25%
BSEP inhibitior + 0.8576 85.76%
P-glycoprotein inhibitior + 0.7791 77.91%
P-glycoprotein substrate + 0.6102 61.02%
CYP3A4 substrate + 0.7139 71.39%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9017 90.17%
CYP3A4 inhibition - 0.7101 71.01%
CYP2C9 inhibition - 0.8015 80.15%
CYP2C19 inhibition - 0.9358 93.58%
CYP2D6 inhibition - 0.9115 91.15%
CYP1A2 inhibition - 0.9448 94.48%
CYP2C8 inhibition + 0.6275 62.75%
CYP inhibitory promiscuity - 0.7716 77.16%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6807 68.07%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9180 91.80%
Skin irritation + 0.6948 69.48%
Skin corrosion - 0.9610 96.10%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5455 54.55%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8883 88.83%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.4811 48.11%
Acute Oral Toxicity (c) III 0.4826 48.26%
Estrogen receptor binding + 0.6991 69.91%
Androgen receptor binding + 0.7610 76.10%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7613 76.13%
Aromatase binding + 0.7337 73.37%
PPAR gamma + 0.5944 59.44%
Honey bee toxicity - 0.7475 74.75%
Biodegradation - 0.7250 72.50%
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
CHEMBL2581 P07339 Cathepsin D 98.37% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.17% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.73% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.44% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 97.32% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.99% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.45% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.54% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.35% 97.09%
CHEMBL299 P17252 Protein kinase C alpha 91.40% 98.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.67% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 89.66% 91.19%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 89.49% 96.00%
CHEMBL1951 P21397 Monoamine oxidase A 88.31% 91.49%
CHEMBL4040 P28482 MAP kinase ERK2 86.12% 83.82%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.73% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.95% 99.17%
CHEMBL240 Q12809 HERG 84.23% 89.76%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.95% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.51% 91.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.94% 93.56%
CHEMBL1937 Q92769 Histone deacetylase 2 82.81% 94.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.81% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.38% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.12% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.88% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.64% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.64% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.42% 82.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.02% 95.89%

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 163091824
LOTUS LTS0149235
wikiData Q104196912