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butyl 4-(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 1fdc790c-99cc-4e6c-9f14-a82506e557a2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name butyl 4-(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) CCCCOC(=O)CCC(C)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C
SMILES (Isomeric) CCCCOC(=O)CCC(C)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C
InChI InChI=1S/C31H48O6/c1-8-9-14-37-25(36)11-10-18(2)19-15-24(35)31(7)27-20(32)16-22-28(3,4)23(34)12-13-29(22,5)26(27)21(33)17-30(19,31)6/h18-20,22-23,32,34H,8-17H2,1-7H3
InChI Key JSTZMWXBGOXHSZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H48O6
Molecular Weight 516.70 g/mol
Exact Mass 516.34508925 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 5.19
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of butyl 4-(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 + 0.9966 99.66%
Caco-2 - 0.6503 65.03%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.9041 90.41%
OATP2B1 inhibitior - 0.5682 56.82%
OATP1B1 inhibitior + 0.8335 83.35%
OATP1B3 inhibitior + 0.9224 92.24%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6025 60.25%
BSEP inhibitior + 0.9345 93.45%
P-glycoprotein inhibitior + 0.6480 64.80%
P-glycoprotein substrate + 0.5459 54.59%
CYP3A4 substrate + 0.7091 70.91%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9017 90.17%
CYP3A4 inhibition - 0.7460 74.60%
CYP2C9 inhibition - 0.8385 83.85%
CYP2C19 inhibition - 0.9453 94.53%
CYP2D6 inhibition - 0.9156 91.56%
CYP1A2 inhibition - 0.9386 93.86%
CYP2C8 inhibition + 0.5892 58.92%
CYP inhibitory promiscuity - 0.7189 71.89%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6783 67.83%
Eye corrosion - 0.9944 99.44%
Eye irritation - 0.9259 92.59%
Skin irritation + 0.6421 64.21%
Skin corrosion - 0.9637 96.37%
Ames mutagenesis - 0.7791 77.91%
Human Ether-a-go-go-Related Gene inhibition - 0.4022 40.22%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6843 68.43%
skin sensitisation - 0.8562 85.62%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7172 71.72%
Acute Oral Toxicity (c) III 0.6124 61.24%
Estrogen receptor binding + 0.6460 64.60%
Androgen receptor binding + 0.7235 72.35%
Thyroid receptor binding + 0.5135 51.35%
Glucocorticoid receptor binding + 0.8076 80.76%
Aromatase binding + 0.7174 71.74%
PPAR gamma + 0.5914 59.14%
Honey bee toxicity - 0.7546 75.46%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6000 60.00%
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 98.21% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 97.58% 90.17%
CHEMBL299 P17252 Protein kinase C alpha 97.10% 98.03%
CHEMBL2581 P07339 Cathepsin D 96.96% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.96% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.02% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.31% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.01% 82.69%
CHEMBL240 Q12809 HERG 94.44% 89.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.79% 97.25%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 93.07% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.08% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.01% 93.56%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 90.66% 88.84%
CHEMBL340 P08684 Cytochrome P450 3A4 90.21% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.78% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.72% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.61% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.61% 100.00%
CHEMBL238 Q01959 Dopamine transporter 89.56% 95.88%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.93% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.21% 92.62%
CHEMBL1907 P15144 Aminopeptidase N 84.76% 93.31%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.29% 97.29%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.52% 93.03%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 82.45% 85.30%
CHEMBL4302 P08183 P-glycoprotein 1 82.28% 92.98%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.14% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.99% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.98% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.23% 98.33%
CHEMBL236 P41143 Delta opioid receptor 80.16% 99.35%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.07% 89.05%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.07% 95.00%

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 75165909
LOTUS LTS0151168
wikiData Q104169836