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Methyl 4-[3-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[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 0306c1b6-8bbf-4937-80aa-808d635392ff
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl 4-[3-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILES (Canonical) CC(CCC(=O)OC)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(C4(C)CO)O)C)C)C
SMILES (Isomeric) CC(CCC(=O)OC)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(C4(C)CO)O)C)C)C
InChI InChI=1S/C28H40O7/c1-15(7-8-22(34)35-6)16-11-21(33)28(5)24-17(30)12-19-25(2,10-9-20(32)26(19,3)14-29)23(24)18(31)13-27(16,28)4/h15-16,19-20,29,32H,7-14H2,1-6H3
InChI Key YRPVBKCQZMDBTJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H40O7
Molecular Weight 488.60 g/mol
Exact Mass 488.27740361 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.20
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 4-[3-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[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 + 0.9804 98.04%
Caco-2 - 0.5741 57.41%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8372 83.72%
OATP2B1 inhibitior - 0.7165 71.65%
OATP1B1 inhibitior + 0.8438 84.38%
OATP1B3 inhibitior + 0.8331 83.31%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5803 58.03%
BSEP inhibitior + 0.8093 80.93%
P-glycoprotein inhibitior + 0.6447 64.47%
P-glycoprotein substrate + 0.5529 55.29%
CYP3A4 substrate + 0.6839 68.39%
CYP2C9 substrate - 0.7985 79.85%
CYP2D6 substrate - 0.8933 89.33%
CYP3A4 inhibition - 0.8566 85.66%
CYP2C9 inhibition - 0.8513 85.13%
CYP2C19 inhibition - 0.9107 91.07%
CYP2D6 inhibition - 0.9517 95.17%
CYP1A2 inhibition - 0.8621 86.21%
CYP2C8 inhibition - 0.6401 64.01%
CYP inhibitory promiscuity - 0.8842 88.42%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7282 72.82%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9141 91.41%
Skin irritation + 0.5579 55.79%
Skin corrosion - 0.9581 95.81%
Ames mutagenesis - 0.8137 81.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7521 75.21%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.7321 73.21%
skin sensitisation - 0.9373 93.73%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.5735 57.35%
Acute Oral Toxicity (c) III 0.5880 58.80%
Estrogen receptor binding + 0.6729 67.29%
Androgen receptor binding + 0.7072 70.72%
Thyroid receptor binding + 0.5777 57.77%
Glucocorticoid receptor binding + 0.7774 77.74%
Aromatase binding + 0.6818 68.18%
PPAR gamma + 0.6639 66.39%
Honey bee toxicity - 0.7139 71.39%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9834 98.34%

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 98.61% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.92% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 94.11% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 93.34% 98.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.31% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 91.93% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.69% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.07% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.68% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.66% 82.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.02% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.82% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 86.33% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.31% 99.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.99% 93.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.66% 91.07%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.57% 85.14%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.48% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.79% 90.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.19% 93.04%
CHEMBL221 P23219 Cyclooxygenase-1 82.31% 90.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.14% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.72% 95.56%
CHEMBL5028 O14672 ADAM10 81.55% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.97% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.92% 93.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.15% 94.33%

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 162893221
LOTUS LTS0114928
wikiData Q105352974