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Methyl 4-(3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[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 9e7b09a8-be93-49fa-9844-31960d743890
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl 4-(3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoate
SMILES (Canonical) CC(CCC(=O)OC)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)O
SMILES (Isomeric) CC(CCC(=O)OC)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)O
InChI InChI=1S/C28H44O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-17,19-21,29,31-32H,8-14H2,1-7H3
InChI Key PQDHZHNZOGGMSA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H44O6
Molecular Weight 476.60 g/mol
Exact Mass 476.31378912 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.81
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 4-(3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[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 + 0.9931 99.31%
Caco-2 - 0.5389 53.89%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8821 88.21%
OATP2B1 inhibitior - 0.7175 71.75%
OATP1B1 inhibitior + 0.8329 83.29%
OATP1B3 inhibitior - 0.4923 49.23%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7032 70.32%
BSEP inhibitior + 0.8668 86.68%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate + 0.5091 50.91%
CYP3A4 substrate + 0.6829 68.29%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9017 90.17%
CYP3A4 inhibition - 0.7944 79.44%
CYP2C9 inhibition - 0.7956 79.56%
CYP2C19 inhibition - 0.9175 91.75%
CYP2D6 inhibition - 0.9506 95.06%
CYP1A2 inhibition - 0.8854 88.54%
CYP2C8 inhibition - 0.6359 63.59%
CYP inhibitory promiscuity - 0.8416 84.16%
UGT catelyzed - 0.6638 66.38%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7114 71.14%
Eye corrosion - 0.9949 99.49%
Eye irritation - 0.9305 93.05%
Skin irritation + 0.5890 58.90%
Skin corrosion - 0.9618 96.18%
Ames mutagenesis - 0.6381 63.81%
Human Ether-a-go-go-Related Gene inhibition - 0.4763 47.63%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.6592 65.92%
skin sensitisation - 0.7627 76.27%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.7413 74.13%
Acute Oral Toxicity (c) III 0.5525 55.25%
Estrogen receptor binding + 0.6944 69.44%
Androgen receptor binding + 0.7054 70.54%
Thyroid receptor binding + 0.5796 57.96%
Glucocorticoid receptor binding + 0.7743 77.43%
Aromatase binding + 0.7177 71.77%
PPAR gamma + 0.5804 58.04%
Honey bee toxicity - 0.6807 68.07%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9961 99.61%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.73% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.06% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 94.45% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.58% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.98% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 92.87% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.60% 97.09%
CHEMBL299 P17252 Protein kinase C alpha 91.13% 98.03%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 90.30% 88.84%
CHEMBL340 P08684 Cytochrome P450 3A4 89.97% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.28% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.26% 94.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.18% 91.07%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.27% 94.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.16% 85.31%
CHEMBL332 P03956 Matrix metalloproteinase-1 85.83% 94.50%
CHEMBL237 P41145 Kappa opioid receptor 84.32% 98.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.20% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.08% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.92% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.90% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.80% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.93% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.90% 100.00%
CHEMBL5028 O14672 ADAM10 81.66% 97.50%
CHEMBL240 Q12809 HERG 81.66% 89.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.50% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.18% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.96% 96.77%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.53% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.28% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.21% 93.03%

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 163041402
LOTUS LTS0061432
wikiData Q105213183