PlantaeDB Logo
Login Sign-up

methyl 6-(15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[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

Top
Internal ID d28d5d79-4eae-4676-bea5-d764c4fb3a0a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl 6-(15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoate
SMILES (Canonical) CC(CC(=O)CC(C)C(=O)OC)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)O
SMILES (Isomeric) CC(CC(=O)CC(C)C(=O)OC)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)O
InChI InChI=1S/C31H46O6/c1-17(13-19(32)14-18(2)27(36)37-8)21-15-25(35)31(7)20-9-10-23-28(3,4)24(34)11-12-29(23,5)26(20)22(33)16-30(21,31)6/h17-18,21,23,25,35H,9-16H2,1-8H3
InChI Key HZSSXIBJQNNCMO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H46O6
Molecular Weight 514.70 g/mol
Exact Mass 514.32943918 g/mol
Topological Polar Surface Area (TPSA) 97.70 Ų
XlogP 3.80
Atomic LogP (AlogP) 5.25
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of methyl 6-(15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9921 99.21%
Caco-2 - 0.6113 61.13%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8600 86.00%
OATP2B1 inhibitior - 0.7166 71.66%
OATP1B1 inhibitior + 0.8559 85.59%
OATP1B3 inhibitior - 0.2965 29.65%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8987 89.87%
P-glycoprotein inhibitior + 0.6537 65.37%
P-glycoprotein substrate + 0.5199 51.99%
CYP3A4 substrate + 0.7033 70.33%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9017 90.17%
CYP3A4 inhibition - 0.7577 75.77%
CYP2C9 inhibition - 0.8223 82.23%
CYP2C19 inhibition - 0.9146 91.46%
CYP2D6 inhibition - 0.9351 93.51%
CYP1A2 inhibition - 0.8477 84.77%
CYP2C8 inhibition + 0.5146 51.46%
CYP inhibitory promiscuity - 0.8563 85.63%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7069 70.69%
Eye corrosion - 0.9949 99.49%
Eye irritation - 0.9130 91.30%
Skin irritation + 0.6552 65.52%
Skin corrosion - 0.9626 96.26%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4564 45.64%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.6676 66.76%
skin sensitisation - 0.7708 77.08%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.5111 51.11%
Acute Oral Toxicity (c) III 0.7421 74.21%
Estrogen receptor binding + 0.7043 70.43%
Androgen receptor binding + 0.7094 70.94%
Thyroid receptor binding + 0.6590 65.90%
Glucocorticoid receptor binding + 0.8067 80.67%
Aromatase binding + 0.7307 73.07%
PPAR gamma + 0.5599 55.99%
Honey bee toxicity - 0.7249 72.49%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9952 99.52%

Targets

Top

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
CHEMBL240 Q12809 HERG 98.07% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.53% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.17% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.17% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.78% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.68% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.72% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 88.59% 97.79%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.15% 95.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.70% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 87.30% 91.19%
CHEMBL1914 P06276 Butyrylcholinesterase 86.69% 95.00%
CHEMBL5028 O14672 ADAM10 85.47% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.13% 91.24%
CHEMBL299 P17252 Protein kinase C alpha 85.01% 98.03%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 84.79% 92.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.53% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.46% 82.69%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.44% 93.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.88% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.69% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.35% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.27% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.27% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.70% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.36% 93.03%

Plants that contains it

Top
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

Top
PubChem 73816118
LOTUS LTS0009559
wikiData Q105035859