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methyl (2R,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-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 c98278dc-9216-40d4-952a-03f3494d0551
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (2R,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H46O9/c1-16(12-19(35)13-17(2)29(40)41-9)20-14-24(38)33(8)25-21(36)15-22-30(4,5)23(37)10-11-31(22,6)26(25)27(39)28(32(20,33)7)42-18(3)34/h16-17,20,22-23,28,37H,10-15H2,1-9H3/t16-,17-,20-,22+,23+,28-,31+,32+,33+/m1/s1
InChI Key KXYWXCIDKNDYTK-CLTBRFKRSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C33H46O9
Molecular Weight 586.70 g/mol
Exact Mass 586.31418304 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.97
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2R,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-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 + 0.9932 99.32%
Caco-2 - 0.7702 77.02%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8766 87.66%
OATP2B1 inhibitior - 0.7153 71.53%
OATP1B1 inhibitior + 0.8700 87.00%
OATP1B3 inhibitior - 0.3642 36.42%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.6282 62.82%
BSEP inhibitior + 0.8660 86.60%
P-glycoprotein inhibitior + 0.7834 78.34%
P-glycoprotein substrate + 0.5137 51.37%
CYP3A4 substrate + 0.6964 69.64%
CYP2C9 substrate - 0.7829 78.29%
CYP2D6 substrate - 0.8897 88.97%
CYP3A4 inhibition - 0.7501 75.01%
CYP2C9 inhibition - 0.7621 76.21%
CYP2C19 inhibition - 0.7859 78.59%
CYP2D6 inhibition - 0.9417 94.17%
CYP1A2 inhibition - 0.8906 89.06%
CYP2C8 inhibition - 0.5590 55.90%
CYP inhibitory promiscuity - 0.8927 89.27%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7096 70.96%
Eye corrosion - 0.9942 99.42%
Eye irritation - 0.9107 91.07%
Skin irritation + 0.6419 64.19%
Skin corrosion - 0.9581 95.81%
Ames mutagenesis - 0.5728 57.28%
Human Ether-a-go-go-Related Gene inhibition - 0.4537 45.37%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8101 81.01%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6156 61.56%
Acute Oral Toxicity (c) IV 0.4564 45.64%
Estrogen receptor binding + 0.6884 68.84%
Androgen receptor binding + 0.7218 72.18%
Thyroid receptor binding + 0.5665 56.65%
Glucocorticoid receptor binding + 0.7635 76.35%
Aromatase binding + 0.7414 74.14%
PPAR gamma + 0.6179 61.79%
Honey bee toxicity - 0.6806 68.06%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9943 99.43%

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 98.08% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.13% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.10% 83.82%
CHEMBL2581 P07339 Cathepsin D 96.48% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.44% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.85% 96.38%
CHEMBL221 P23219 Cyclooxygenase-1 93.36% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.09% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 89.82% 97.79%
CHEMBL1937 Q92769 Histone deacetylase 2 89.78% 94.75%
CHEMBL340 P08684 Cytochrome P450 3A4 88.94% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.13% 92.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.77% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.51% 97.25%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.80% 85.30%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.71% 97.09%
CHEMBL5028 O14672 ADAM10 84.65% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.74% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.14% 91.07%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.57% 93.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.71% 94.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.10% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.95% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.93% 99.23%

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 124432942
LOTUS LTS0064142
wikiData Q105147601