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methyl (2R,6S)-6-hydroxy-6-[(5R,7S,10S,13R,14R,17S)-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 670ee8ad-1d75-4cc6-9f7c-782c7c433b3b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (2R,6S)-6-hydroxy-6-[(5R,7S,10S,13R,14R,17S)-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)
SMILES (Isomeric)
InChI InChI=1S/C31H44O8/c1-16(26(37)39-8)11-17(32)14-30(6,38)21-13-23(36)31(7)25-18(33)12-20-27(2,3)22(35)9-10-28(20,4)24(25)19(34)15-29(21,31)5/h16,18,20-21,33,38H,9-15H2,1-8H3/t16-,18+,20+,21+,28+,29-,30+,31+/m1/s1
InChI Key QWJRHUXWTWGMGV-BVZHOHMASA-N
Popularity 2 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) 135.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 3.54
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2R,6S)-6-hydroxy-6-[(5R,7S,10S,13R,14R,17S)-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 + 0.9933 99.33%
Caco-2 - 0.7014 70.14%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8636 86.36%
OATP2B1 inhibitior - 0.7115 71.15%
OATP1B1 inhibitior + 0.8689 86.89%
OATP1B3 inhibitior - 0.3990 39.90%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7032 70.32%
BSEP inhibitior + 0.8851 88.51%
P-glycoprotein inhibitior + 0.7023 70.23%
P-glycoprotein substrate + 0.5558 55.58%
CYP3A4 substrate + 0.7033 70.33%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.9105 91.05%
CYP3A4 inhibition - 0.8043 80.43%
CYP2C9 inhibition - 0.7624 76.24%
CYP2C19 inhibition - 0.8701 87.01%
CYP2D6 inhibition - 0.9613 96.13%
CYP1A2 inhibition - 0.8268 82.68%
CYP2C8 inhibition + 0.6252 62.52%
CYP inhibitory promiscuity - 0.8767 87.67%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6685 66.85%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9075 90.75%
Skin irritation + 0.5891 58.91%
Skin corrosion - 0.9548 95.48%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4423 44.23%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.6840 68.40%
skin sensitisation - 0.8085 80.85%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.6465 64.65%
Acute Oral Toxicity (c) I 0.5731 57.31%
Estrogen receptor binding + 0.6454 64.54%
Androgen receptor binding + 0.6892 68.92%
Thyroid receptor binding + 0.6204 62.04%
Glucocorticoid receptor binding + 0.7858 78.58%
Aromatase binding + 0.7712 77.12%
PPAR gamma + 0.6154 61.54%
Honey bee toxicity - 0.6526 65.26%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9956 99.56%

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 98.05% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.23% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 96.10% 95.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.63% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 95.28% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 94.90% 98.03%
CHEMBL2581 P07339 Cathepsin D 94.23% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.90% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.91% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 89.65% 91.19%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 88.02% 88.84%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.00% 91.07%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.60% 90.93%
CHEMBL5028 O14672 ADAM10 86.73% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.01% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.94% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 83.99% 90.17%
CHEMBL1937 Q92769 Histone deacetylase 2 82.76% 94.75%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.62% 85.31%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.31% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.94% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.90% 96.90%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.86% 82.69%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.54% 85.30%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.41% 94.33%

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 163010695
LOTUS LTS0271359
wikiData Q105229221