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butyl 4-(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)pentanoate

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 09f2a7b9-8df0-4bc0-88bd-c3c08a82c3c4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name butyl 4-(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)pentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H50O8/c1-9-10-15-40-25(38)12-11-18(2)20-16-24(37)33(8)26-21(35)17-22-30(4,5)23(36)13-14-31(22,6)27(26)28(39)29(32(20,33)7)41-19(3)34/h18,20-23,29,35-36H,9-17H2,1-8H3
InChI Key KLJAWVAKODZGOX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H50O8
Molecular Weight 574.70 g/mol
Exact Mass 574.35056855 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.73
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of butyl 4-(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)pentanoate

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 - 0.7631 76.31%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.9078 90.78%
OATP2B1 inhibitior - 0.5732 57.32%
OATP1B1 inhibitior + 0.8111 81.11%
OATP1B3 inhibitior + 0.9367 93.67%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6025 60.25%
BSEP inhibitior + 0.8628 86.28%
P-glycoprotein inhibitior + 0.7582 75.82%
P-glycoprotein substrate + 0.5992 59.92%
CYP3A4 substrate + 0.7168 71.68%
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 + 0.6121 61.21%
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 - 0.9144 91.44%
Skin irritation + 0.6948 69.48%
Skin corrosion - 0.9610 96.10%
Ames mutagenesis - 0.7754 77.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4736 47.36%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8883 88.83%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6222 62.22%
Acute Oral Toxicity (c) III 0.4826 48.26%
Estrogen receptor binding + 0.6870 68.70%
Androgen receptor binding + 0.7501 75.01%
Thyroid receptor binding - 0.5259 52.59%
Glucocorticoid receptor binding + 0.7911 79.11%
Aromatase binding + 0.7588 75.88%
PPAR gamma + 0.6330 63.30%
Honey bee toxicity - 0.7355 73.55%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5600 56.00%
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
CHEMBL2996 Q05655 Protein kinase C delta 98.84% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.92% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.76% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.50% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 96.60% 82.69%
CHEMBL299 P17252 Protein kinase C alpha 96.39% 98.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.14% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.75% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.89% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 92.98% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.33% 94.45%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 91.73% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.69% 99.17%
CHEMBL240 Q12809 HERG 91.58% 89.76%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.13% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.40% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.26% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.88% 99.23%
CHEMBL3045 P05771 Protein kinase C beta 85.71% 97.63%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.39% 97.29%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.84% 97.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.77% 82.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.55% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.65% 100.00%
CHEMBL1907 P15144 Aminopeptidase N 82.54% 93.31%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.27% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 82.16% 92.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.37% 94.62%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.34% 93.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.23% 90.08%
CHEMBL238 Q01959 Dopamine transporter 81.08% 95.88%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.51% 98.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.37% 91.24%

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 78112704
LOTUS LTS0256643
wikiData Q104170392