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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-oxoheptanoate

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 f3959c71-fe99-425e-937a-f7c5a90c78aa
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-oxoheptanoate
SMILES (Canonical) CC(CC(=O)CC(C)C(=O)OC)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C
SMILES (Isomeric) CC(CC(=O)CC(C)C(=O)OC)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C
InChI InChI=1S/C31H44O7/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/h16-17,19-20,22,33H,9-15H2,1-8H3
InChI Key UVKCTPQUWRXRPX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H44O7
Molecular Weight 528.70 g/mol
Exact Mass 528.30870374 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 4.43
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 6

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-oxoheptanoate

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 - 0.6802 68.02%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8461 84.61%
OATP2B1 inhibitior - 0.7161 71.61%
OATP1B1 inhibitior + 0.8665 86.65%
OATP1B3 inhibitior - 0.2225 22.25%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8560 85.60%
P-glycoprotein inhibitior + 0.7215 72.15%
P-glycoprotein substrate + 0.5191 51.91%
CYP3A4 substrate + 0.6862 68.62%
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 + 0.5368 53.68%
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 - 0.9160 91.60%
Skin irritation + 0.5897 58.97%
Skin corrosion - 0.9664 96.64%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4527 45.27%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.6448 64.48%
skin sensitisation - 0.7455 74.55%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7234 72.34%
Acute Oral Toxicity (c) III 0.5980 59.80%
Estrogen receptor binding + 0.6785 67.85%
Androgen receptor binding + 0.7064 70.64%
Thyroid receptor binding + 0.6265 62.65%
Glucocorticoid receptor binding + 0.8047 80.47%
Aromatase binding + 0.7675 76.75%
PPAR gamma + 0.5873 58.73%
Honey bee toxicity - 0.6225 62.25%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6200 62.00%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.72% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.51% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.13% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 96.00% 90.17%
CHEMBL240 Q12809 HERG 95.47% 89.76%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 95.26% 85.30%
CHEMBL2581 P07339 Cathepsin D 93.51% 98.95%
CHEMBL1914 P06276 Butyrylcholinesterase 91.14% 95.00%
CHEMBL299 P17252 Protein kinase C alpha 90.14% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 90.00% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 89.88% 91.19%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.78% 95.17%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 87.66% 88.84%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.38% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.34% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.32% 91.07%
CHEMBL5028 O14672 ADAM10 85.12% 97.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.70% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.53% 94.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.19% 90.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.04% 91.24%
CHEMBL1937 Q92769 Histone deacetylase 2 81.78% 94.75%

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 73816041
LOTUS LTS0186846
wikiData Q105279928