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Methyl Ganoderate A Acetonide

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 1488d855-7c98-4a4b-a6c6-7f9954c7936b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (2R,6R)-6-[(1S,3R,8S,12R,13R,15S,20R)-4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.03,8.09,19.015,20]icos-9(19)-en-13-yl]-2-methyl-4-oxoheptanoate
SMILES (Canonical) CC(CC(=O)CC(C)C(=O)OC)C1CC2C3(C1(CC(=O)C4=C3C(CC5C4(CCC(=O)C5(C)C)C)OC(O2)(C)C)C)C
SMILES (Isomeric) C[C@H](CC(=O)C[C@@H](C)C(=O)OC)[C@H]1C[C@H]2[C@@]3([C@@]1(CC(=O)C4=C3[C@H](C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)OC(O2)(C)C)C)C
InChI InChI=1S/C34H50O7/c1-18(13-20(35)14-19(2)29(38)39-10)21-15-26-34(9)28-23(40-31(5,6)41-26)16-24-30(3,4)25(37)11-12-32(24,7)27(28)22(36)17-33(21,34)8/h18-19,21,23-24,26H,11-17H2,1-10H3/t18-,19-,21-,23+,24+,26+,32+,33-,34+/m1/s1
InChI Key UPFROXHCAPHGNO-MHOQKGQJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H50O7
Molecular Weight 570.80 g/mol
Exact Mass 570.35565393 g/mol
Topological Polar Surface Area (TPSA) 96.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 6.02
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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methyl (2R,6R)-6-[(1S,3R,8S,12R,13R,15S,20R)-4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.03,8.09,19.015,20]icos-9(19)-en-13-yl]-2-methyl-4-oxoheptanoate
Methyl (2R,6R)-6-((1S,3R,8S,12R,13R,15S,20R)-4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo(10.6.2.0,.0,.0,)icos-9(19)-en-13-yl)-2-methyl-4-oxoheptanoic acid
methyl (2R,6R)-6-((1S,3R,8S,12R,13R,15S,20R)-4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo(10.6.2.03,8.09,19.015,20)icos-9(19)-en-13-yl)-2-methyl-4-oxoheptanoate
Methyl (2R,6R)-6-[(1S,3R,8S,12R,13R,15S,20R)-4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0,.0,.0,]icos-9(19)-en-13-yl]-2-methyl-4-oxoheptanoic acid
RefChem:157874
Methyl ganoderic acid a acetonide
CHEMBL1915758
1346453-53-9
orb1981812
CHEBI:198374
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Methyl Ganoderate A Acetonide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9914 99.14%
Caco-2 - 0.7390 73.90%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7874 78.74%
OATP2B1 inhibitior - 0.7176 71.76%
OATP1B1 inhibitior + 0.8458 84.58%
OATP1B3 inhibitior + 0.9039 90.39%
MATE1 inhibitior + 0.5400 54.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8935 89.35%
P-glycoprotein inhibitior + 0.7991 79.91%
P-glycoprotein substrate + 0.5543 55.43%
CYP3A4 substrate + 0.7130 71.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9082 90.82%
CYP3A4 inhibition - 0.7616 76.16%
CYP2C9 inhibition - 0.7875 78.75%
CYP2C19 inhibition - 0.8665 86.65%
CYP2D6 inhibition - 0.9503 95.03%
CYP1A2 inhibition - 0.8536 85.36%
CYP2C8 inhibition + 0.5845 58.45%
CYP inhibitory promiscuity - 0.8216 82.16%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6290 62.90%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9054 90.54%
Skin irritation - 0.6055 60.55%
Skin corrosion - 0.9418 94.18%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5271 52.71%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5870 58.70%
skin sensitisation - 0.7626 76.26%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.6015 60.15%
Acute Oral Toxicity (c) III 0.6965 69.65%
Estrogen receptor binding + 0.6823 68.23%
Androgen receptor binding + 0.7387 73.87%
Thyroid receptor binding + 0.6330 63.30%
Glucocorticoid receptor binding + 0.8000 80.00%
Aromatase binding + 0.7692 76.92%
PPAR gamma + 0.6768 67.68%
Honey bee toxicity - 0.6784 67.84%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9949 99.49%

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
CHEMBL240 Q12809 HERG 99.52% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.07% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.82% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.32% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 92.83% 90.17%
CHEMBL2581 P07339 Cathepsin D 92.82% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 88.57% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.95% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.00% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.64% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.38% 99.23%
CHEMBL5028 O14672 ADAM10 85.51% 97.50%
CHEMBL2039 P27338 Monoamine oxidase B 84.46% 92.51%
CHEMBL299 P17252 Protein kinase C alpha 84.24% 98.03%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.40% 91.24%
CHEMBL301 P24941 Cyclin-dependent kinase 2 82.06% 91.23%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 81.89% 80.96%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.65% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.37% 92.62%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.49% 97.50%

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 57402629
LOTUS LTS0180669
wikiData Q75059566