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methyl 2-methyl-4-oxo-6-(3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-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 d92fa3a8-7817-4776-842b-c6c883ffe9e0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl 2-methyl-4-oxo-6-(3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-enoate
SMILES (Canonical) CC(CC(=O)C=C(C)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)O)C)C)C(=O)OC
SMILES (Isomeric) CC(CC(=O)C=C(C)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)O)C)C)C(=O)OC
InChI InChI=1S/C31H44O8/c1-15(11-17(32)12-16(2)27(38)39-8)18-13-22(35)31(7)23-19(33)14-20-28(3,4)21(34)9-10-29(20,5)24(23)25(36)26(37)30(18,31)6/h11,16,18-21,26,33-34,37H,9-10,12-14H2,1-8H3
InChI Key QMVWPQNCQKAQSJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H44O8
Molecular Weight 544.70 g/mol
Exact Mass 544.30361836 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 3.11
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 2-methyl-4-oxo-6-(3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-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 + 0.9913 99.13%
Caco-2 - 0.7318 73.18%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8683 86.83%
OATP2B1 inhibitior - 0.7148 71.48%
OATP1B1 inhibitior + 0.8678 86.78%
OATP1B3 inhibitior - 0.3958 39.58%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7032 70.32%
BSEP inhibitior + 0.9641 96.41%
P-glycoprotein inhibitior + 0.6646 66.46%
P-glycoprotein substrate + 0.5266 52.66%
CYP3A4 substrate + 0.6934 69.34%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9017 90.17%
CYP3A4 inhibition - 0.7606 76.06%
CYP2C9 inhibition - 0.7499 74.99%
CYP2C19 inhibition - 0.8540 85.40%
CYP2D6 inhibition - 0.9428 94.28%
CYP1A2 inhibition - 0.8849 88.49%
CYP2C8 inhibition + 0.4830 48.30%
CYP inhibitory promiscuity - 0.8763 87.63%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7091 70.91%
Eye corrosion - 0.9943 99.43%
Eye irritation - 0.9204 92.04%
Skin irritation + 0.6221 62.21%
Skin corrosion - 0.9577 95.77%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4825 48.25%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8060 80.60%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.4734 47.34%
Acute Oral Toxicity (c) III 0.3906 39.06%
Estrogen receptor binding + 0.7037 70.37%
Androgen receptor binding + 0.7320 73.20%
Thyroid receptor binding + 0.5880 58.80%
Glucocorticoid receptor binding + 0.7908 79.08%
Aromatase binding + 0.7620 76.20%
PPAR gamma + 0.6358 63.58%
Honey bee toxicity - 0.7419 74.19%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5838 58.38%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.66% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.00% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.99% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.63% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.47% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 90.97% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.94% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 90.17% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 88.67% 97.79%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.51% 82.69%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.93% 97.21%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.87% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.69% 100.00%
CHEMBL5028 O14672 ADAM10 84.99% 97.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.03% 96.38%
CHEMBL1937 Q92769 Histone deacetylase 2 83.59% 94.75%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 83.58% 88.84%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 82.58% 92.95%
CHEMBL299 P17252 Protein kinase C alpha 82.06% 98.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.96% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.93% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.91% 85.14%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.68% 91.24%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.58% 93.03%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.80% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.79% 94.33%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 80.61% 81.88%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.50% 99.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.20% 96.90%

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 163064692
LOTUS LTS0079291
wikiData Q104195983