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methyl (2R,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-3,7,11,15-tetraoxo-1,2,5,6,12,14,16,17-octahydrocyclopenta[a]phenanthren-17-yl]heptanoate

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 0dd4b1c3-f46b-4090-894a-ad185ca7156d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (2R,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-3,7,11,15-tetraoxo-1,2,5,6,12,14,16,17-octahydrocyclopenta[a]phenanthren-17-yl]heptanoate
SMILES (Canonical) CC(CC(=O)CC(C)C(=O)OC)C1CC(=O)C2C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C
SMILES (Isomeric) C[C@H](CC(=O)C[C@@H](C)C(=O)OC)[C@H]1CC(=O)[C@@H]2[C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C
InChI InChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)27(36)37-7)18-12-20(33)25-24-19(32)13-22-28(3,4)23(35)8-9-29(22,5)26(24)21(34)14-30(18,25)6/h15-16,18,22,25H,8-14H2,1-7H3/t15-,16-,18-,22+,25+,29+,30-/m1/s1
InChI Key FUXJBZDTQKOVCK-PUUDOWDZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H40O7
Molecular Weight 512.60 g/mol
Exact Mass 512.27740361 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 4.25
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2R,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-3,7,11,15-tetraoxo-1,2,5,6,12,14,16,17-octahydrocyclopenta[a]phenanthren-17-yl]heptanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9955 99.55%
Caco-2 - 0.6718 67.18%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8394 83.94%
OATP2B1 inhibitior - 0.8567 85.67%
OATP1B1 inhibitior + 0.8856 88.56%
OATP1B3 inhibitior - 0.2455 24.55%
MATE1 inhibitior + 0.7800 78.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9235 92.35%
P-glycoprotein inhibitior + 0.7800 78.00%
P-glycoprotein substrate - 0.5246 52.46%
CYP3A4 substrate + 0.6913 69.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9075 90.75%
CYP3A4 inhibition - 0.7777 77.77%
CYP2C9 inhibition - 0.8023 80.23%
CYP2C19 inhibition - 0.8510 85.10%
CYP2D6 inhibition - 0.9590 95.90%
CYP1A2 inhibition - 0.9375 93.75%
CYP2C8 inhibition - 0.5659 56.59%
CYP inhibitory promiscuity - 0.7826 78.26%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9520 95.20%
Carcinogenicity (trinary) Non-required 0.6564 65.64%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9131 91.31%
Skin irritation - 0.5429 54.29%
Skin corrosion - 0.9746 97.46%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3657 36.57%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.7265 72.65%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5826 58.26%
Acute Oral Toxicity (c) III 0.8158 81.58%
Estrogen receptor binding + 0.7194 71.94%
Androgen receptor binding + 0.7038 70.38%
Thyroid receptor binding + 0.6189 61.89%
Glucocorticoid receptor binding + 0.7791 77.91%
Aromatase binding + 0.6413 64.13%
PPAR gamma + 0.6343 63.43%
Honey bee toxicity - 0.7370 73.70%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 1.0000 100.00%

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 97.99% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.53% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.29% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.17% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 92.95% 90.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.54% 91.24%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.90% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 85.45% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.42% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.34% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.98% 91.07%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.63% 85.30%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.47% 92.62%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.35% 97.50%
CHEMBL5028 O14672 ADAM10 83.84% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.78% 97.09%
CHEMBL299 P17252 Protein kinase C alpha 82.40% 98.03%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.85% 93.03%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 80.43% 80.96%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.37% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.26% 82.69%

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 162954533
LOTUS LTS0238470
wikiData Q105002133