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methyl (4R)-4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-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 1b9a4d9a-e88b-45dd-b8a5-774c0285beb8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (4R)-4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H38O6/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/h15-16,19H,8-14H2,1-7H3/t15-,16-,19+,26+,27-,28+/m1/s1
InChI Key ZXYSCJISDAKHPX-IRFVERNZSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C28H38O6
Molecular Weight 470.60 g/mol
Exact Mass 470.26683893 g/mol
Topological Polar Surface Area (TPSA) 94.60 Ų
XlogP 2.80
Atomic LogP (AlogP) 4.43
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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methyl (4R)-4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CHEMBL462240
CHEBI:175684
DTXSID201171769
Methyl (5alpha)-4,4,14-trimethyl-3,7,11,15-tetraoxochol-8-en-24-oate
98665-10-2

2D Structure

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2D Structure of methyl (4R)-4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-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 - 0.5153 51.53%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8394 83.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8228 82.28%
OATP1B3 inhibitior - 0.2455 24.55%
MATE1 inhibitior + 0.7800 78.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6790 67.90%
P-glycoprotein inhibitior + 0.7444 74.44%
P-glycoprotein substrate - 0.5618 56.18%
CYP3A4 substrate + 0.6599 65.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8967 89.67%
CYP3A4 inhibition - 0.7777 77.77%
CYP2C9 inhibition - 0.8023 80.23%
CYP2C19 inhibition - 0.8510 85.10%
CYP2D6 inhibition - 0.9590 95.90%
CYP1A2 inhibition - 0.9375 93.75%
CYP2C8 inhibition - 0.6001 60.01%
CYP inhibitory promiscuity - 0.7826 78.26%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9520 95.20%
Carcinogenicity (trinary) Non-required 0.6564 65.64%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9387 93.87%
Skin irritation - 0.5429 54.29%
Skin corrosion - 0.9746 97.46%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6621 66.21%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.7265 72.65%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7632 76.32%
Acute Oral Toxicity (c) III 0.8158 81.58%
Estrogen receptor binding + 0.6538 65.38%
Androgen receptor binding + 0.6722 67.22%
Thyroid receptor binding + 0.6653 66.53%
Glucocorticoid receptor binding + 0.7781 77.81%
Aromatase binding + 0.6525 65.25%
PPAR gamma + 0.6845 68.45%
Honey bee toxicity - 0.6706 67.06%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.95% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.29% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.04% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.22% 94.45%
CHEMBL240 Q12809 HERG 94.02% 89.76%
CHEMBL299 P17252 Protein kinase C alpha 93.15% 98.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.10% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 90.21% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 88.18% 91.19%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 87.37% 85.30%
CHEMBL1937 Q92769 Histone deacetylase 2 86.11% 94.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.38% 100.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.94% 94.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.69% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.99% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.92% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.74% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.05% 92.62%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.48% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.43% 91.07%
CHEMBL5028 O14672 ADAM10 80.93% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.37% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.33% 96.90%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.15% 93.56%

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 21633085
LOTUS LTS0054088
wikiData Q105385929