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methyl (Z,2R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoate

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 17bb96e8-857d-493b-b9ba-d6286f2a3137
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (Z,2R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H42O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h11,17,19,22-23,35H,9-10,12-15H2,1-8H3/b16-11-/t17-,19-,22+,23+,29+,30-,31+/m1/s1
InChI Key VUCVZGYKEXVQJI-MYIWWSBLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H42O7
Molecular Weight 526.70 g/mol
Exact Mass 526.29305367 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 4.35
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (Z,2R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9945 99.45%
Caco-2 - 0.6873 68.73%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8861 88.61%
OATP2B1 inhibitior - 0.7148 71.48%
OATP1B1 inhibitior + 0.8610 86.10%
OATP1B3 inhibitior - 0.4301 43.01%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6282 62.82%
BSEP inhibitior + 0.9882 98.82%
P-glycoprotein inhibitior + 0.7544 75.44%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6968 69.68%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9017 90.17%
CYP3A4 inhibition - 0.7983 79.83%
CYP2C9 inhibition - 0.7693 76.93%
CYP2C19 inhibition - 0.8775 87.75%
CYP2D6 inhibition - 0.9514 95.14%
CYP1A2 inhibition - 0.8897 88.97%
CYP2C8 inhibition + 0.4460 44.60%
CYP inhibitory promiscuity - 0.8633 86.33%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7095 70.95%
Eye corrosion - 0.9947 99.47%
Eye irritation - 0.9121 91.21%
Skin irritation + 0.6119 61.19%
Skin corrosion - 0.9615 96.15%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4237 42.37%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.6823 68.23%
skin sensitisation - 0.7714 77.14%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.5791 57.91%
Acute Oral Toxicity (c) III 0.6409 64.09%
Estrogen receptor binding + 0.6919 69.19%
Androgen receptor binding + 0.6979 69.79%
Thyroid receptor binding + 0.6456 64.56%
Glucocorticoid receptor binding + 0.8089 80.89%
Aromatase binding + 0.7317 73.17%
PPAR gamma + 0.6477 64.77%
Honey bee toxicity - 0.7418 74.18%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9959 99.59%

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 99.17% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.30% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.35% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.27% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 92.92% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.70% 85.14%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 92.46% 85.30%
CHEMBL340 P08684 Cytochrome P450 3A4 89.77% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.59% 91.07%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.47% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 87.01% 90.17%
CHEMBL5028 O14672 ADAM10 86.81% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.68% 99.23%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 85.77% 81.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.35% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.83% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.63% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.00% 91.24%
CHEMBL226 P30542 Adenosine A1 receptor 82.24% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 82.22% 97.79%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 82.09% 88.84%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.50% 92.78%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.29% 100.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 81.14% 80.96%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.74% 93.03%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.33% 97.50%

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 162932415
LOTUS LTS0050747
wikiData Q105293216