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3beta-(2-Methoxyoxalyloxy)-24-methylene-5alpha-lanost-8-en-21-oic acid

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 94ca0f97-a820-4a94-99ee-a4edb86be810
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R)-2-[(3S,5R,10S,13R,14R,17R)-3-(2-methoxy-2-oxoacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
SMILES (Canonical) CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C(=O)OC)C)C)C)C(=O)O
SMILES (Isomeric) CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C(=O)OC)C)C)C)C(=O)O
InChI InChI=1S/C34H52O6/c1-20(2)21(3)10-11-22(28(35)36)23-14-18-34(8)25-12-13-26-31(4,5)27(40-30(38)29(37)39-9)16-17-32(26,6)24(25)15-19-33(23,34)7/h20,22-23,26-27H,3,10-19H2,1-2,4-9H3,(H,35,36)/t22-,23-,26+,27+,32-,33-,34+/m1/s1
InChI Key DCNGBZYCLMOTSX-HZLNEUEDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H52O6
Molecular Weight 556.80 g/mol
Exact Mass 556.37638937 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 8.90
Atomic LogP (AlogP) 7.51
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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(2R)-2-[(3S,5R,10S,13R,14R,17R)-3-(2-methoxy-2-oxoacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
(2R)-2-((3S,5R,10S,13R,14R,17R)-3-(2-methoxy-2-oxoacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid
RefChem:95642
CHEBI:218435

2D Structure

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2D Structure of 3beta-(2-Methoxyoxalyloxy)-24-methylene-5alpha-lanost-8-en-21-oic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9895 98.95%
Caco-2 - 0.7700 77.00%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.8656 86.56%
OATP2B1 inhibitior - 0.5687 56.87%
OATP1B1 inhibitior + 0.7197 71.97%
OATP1B3 inhibitior - 0.6524 65.24%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7032 70.32%
BSEP inhibitior + 0.7500 75.00%
P-glycoprotein inhibitior + 0.7362 73.62%
P-glycoprotein substrate - 0.5221 52.21%
CYP3A4 substrate + 0.6879 68.79%
CYP2C9 substrate - 0.6131 61.31%
CYP2D6 substrate - 0.8980 89.80%
CYP3A4 inhibition - 0.6672 66.72%
CYP2C9 inhibition - 0.7650 76.50%
CYP2C19 inhibition - 0.8070 80.70%
CYP2D6 inhibition - 0.9449 94.49%
CYP1A2 inhibition - 0.8039 80.39%
CYP2C8 inhibition + 0.6226 62.26%
CYP inhibitory promiscuity - 0.8738 87.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9820 98.20%
Carcinogenicity (trinary) Non-required 0.7070 70.70%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9146 91.46%
Skin irritation + 0.5509 55.09%
Skin corrosion - 0.9573 95.73%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5391 53.91%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8022 80.22%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.5827 58.27%
Acute Oral Toxicity (c) III 0.5364 53.64%
Estrogen receptor binding + 0.7322 73.22%
Androgen receptor binding + 0.7703 77.03%
Thyroid receptor binding + 0.5630 56.30%
Glucocorticoid receptor binding + 0.7983 79.83%
Aromatase binding + 0.7475 74.75%
PPAR gamma + 0.5668 56.68%
Honey bee toxicity - 0.7215 72.15%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5900 59.00%
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
CHEMBL4040 P28482 MAP kinase ERK2 99.64% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.42% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.33% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.29% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.99% 90.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.19% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.85% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.13% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 86.96% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.09% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.37% 94.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.95% 96.47%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.28% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.21% 100.00%
CHEMBL5028 O14672 ADAM10 83.61% 97.50%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.19% 91.79%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.09% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.69% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.84% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.48% 93.00%
CHEMBL233 P35372 Mu opioid receptor 80.34% 97.93%

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 71665795
LOTUS LTS0143788
wikiData Q77501807