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Methyl 6-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-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 b22ba941-d15d-4fbb-9082-c9ddc94276c7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl 6-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-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/h11,17,19-20,22,33H,9-10,12-15H2,1-8H3
InChI Key LPWWIRLWNQPIDU-UHFFFAOYSA-N
Popularity 0 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 2.40
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 6-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-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 + 0.9948 99.48%
Caco-2 - 0.6988 69.88%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8461 84.61%
OATP2B1 inhibitior - 0.7147 71.47%
OATP1B1 inhibitior + 0.8456 84.56%
OATP1B3 inhibitior - 0.2225 22.25%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9703 97.03%
P-glycoprotein inhibitior + 0.7341 73.41%
P-glycoprotein substrate + 0.5620 56.20%
CYP3A4 substrate + 0.6970 69.70%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9017 90.17%
CYP3A4 inhibition - 0.7730 77.30%
CYP2C9 inhibition - 0.8311 83.11%
CYP2C19 inhibition - 0.9403 94.03%
CYP2D6 inhibition - 0.9510 95.10%
CYP1A2 inhibition - 0.9370 93.70%
CYP2C8 inhibition + 0.5679 56.79%
CYP inhibitory promiscuity - 0.9134 91.34%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6980 69.80%
Eye corrosion - 0.9947 99.47%
Eye irritation - 0.9131 91.31%
Skin irritation + 0.5897 58.97%
Skin corrosion - 0.9664 96.64%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.6790 67.90%
skin sensitisation - 0.7455 74.55%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6416 64.16%
Acute Oral Toxicity (c) III 0.5980 59.80%
Estrogen receptor binding + 0.7076 70.76%
Androgen receptor binding + 0.7076 70.76%
Thyroid receptor binding + 0.6473 64.73%
Glucocorticoid receptor binding + 0.8181 81.81%
Aromatase binding + 0.7718 77.18%
PPAR gamma + 0.6245 62.45%
Honey bee toxicity - 0.6526 65.26%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9946 99.46%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.88% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.53% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.43% 96.09%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 95.89% 85.30%
CHEMBL2581 P07339 Cathepsin D 94.02% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 92.92% 91.19%
CHEMBL240 Q12809 HERG 89.99% 89.76%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.87% 85.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.77% 91.07%
CHEMBL221 P23219 Cyclooxygenase-1 89.62% 90.17%
CHEMBL5028 O14672 ADAM10 88.54% 97.50%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 87.54% 88.84%
CHEMBL1914 P06276 Butyrylcholinesterase 86.77% 95.00%
CHEMBL299 P17252 Protein kinase C alpha 86.42% 98.03%
CHEMBL1937 Q92769 Histone deacetylase 2 86.05% 94.75%
CHEMBL2996 Q05655 Protein kinase C delta 85.98% 97.79%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.49% 91.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.56% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.54% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.99% 97.09%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.82% 97.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.41% 96.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.32% 89.34%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.52% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.45% 90.71%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 80.39% 81.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.14% 95.56%

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 72783207
LOTUS LTS0128674
wikiData Q104171198