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Methyl ganoderate G1

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 195180fb-ad8c-4b8b-8f0e-e526199451ed
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (6R)-2-methyl-4-oxo-6-[(3S,5R,7S,10S,12S,13R,14R,15S,17R)-3,7,12,15-tetrahydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H48O8/c1-15(11-17(32)12-16(2)27(38)39-8)18-13-22(35)31(7)23-19(33)14-20-28(3,4)21(34)9-10-29(20,5)24(23)25(36)26(37)30(18,31)6/h15-16,18-22,26,33-35,37H,9-14H2,1-8H3/t15-,16?,18-,19+,20+,21+,22+,26-,29+,30+,31+/m1/s1
InChI Key LBKKFFIMKQLKCZ-FUQRXLFESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H48O8
Molecular Weight 548.70 g/mol
Exact Mass 548.33491849 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.98
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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methyl (6R)-2-methyl-4-oxo-6-[(3S,5R,7S,10S,12S,13R,14R,15S,17R)-3,7,12,15-tetrahydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoate
Methyl (6R)-2-methyl-4-oxo-6-((2S,5S,7R,9S,11R,12S,14R,15R,16S)-5,9,12,16-tetrahydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)heptanoic acid
methyl (6R)-2-methyl-4-oxo-6-((3S,5R,7S,10S,12S,13R,14R,15S,17R)-3,7,12,15-tetrahydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)heptanoate
Methyl (6R)-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,12S,14R,15R,16S)-5,9,12,16-tetrahydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]heptanoic acid
Methyl ganoderic acid g1
RefChem:157875
CHEBI:206378
3beta,7beta,12beta,15alpha-tetrahydroxy-11,23-dioxo-5alpha-lanost-8-en-26-oate

2D Structure

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2D Structure of Methyl ganoderate G1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9913 99.13%
Caco-2 - 0.7388 73.88%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8683 86.83%
OATP2B1 inhibitior - 0.7115 71.15%
OATP1B1 inhibitior + 0.8852 88.52%
OATP1B3 inhibitior - 0.3958 39.58%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7032 70.32%
BSEP inhibitior + 0.5771 57.71%
P-glycoprotein inhibitior + 0.5840 58.40%
P-glycoprotein substrate - 0.5079 50.79%
CYP3A4 substrate + 0.6826 68.26%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9017 90.17%
CYP3A4 inhibition - 0.7606 76.06%
CYP2C9 inhibition - 0.7499 74.99%
CYP2C19 inhibition - 0.8540 85.40%
CYP2D6 inhibition - 0.9428 94.28%
CYP1A2 inhibition - 0.8849 88.49%
CYP2C8 inhibition - 0.5819 58.19%
CYP inhibitory promiscuity - 0.8763 87.63%
UGT catelyzed - 0.5638 56.38%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7091 70.91%
Eye corrosion - 0.9943 99.43%
Eye irritation - 0.9192 91.92%
Skin irritation + 0.6221 62.21%
Skin corrosion - 0.9577 95.77%
Ames mutagenesis - 0.5144 51.44%
Human Ether-a-go-go-Related Gene inhibition - 0.5281 52.81%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5467 54.67%
skin sensitisation - 0.8060 80.60%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6501 65.01%
Acute Oral Toxicity (c) III 0.3906 39.06%
Estrogen receptor binding + 0.6689 66.89%
Androgen receptor binding + 0.7494 74.94%
Thyroid receptor binding + 0.5716 57.16%
Glucocorticoid receptor binding + 0.7205 72.05%
Aromatase binding + 0.6962 69.62%
PPAR gamma + 0.5626 56.26%
Honey bee toxicity - 0.7461 74.61%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5838 58.38%
Fish aquatic toxicity + 0.9946 99.46%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.17% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.75% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.52% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.73% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.01% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.78% 97.25%
CHEMBL2581 P07339 Cathepsin D 90.92% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.53% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 87.53% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.45% 94.33%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.81% 92.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.67% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 83.52% 97.79%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 83.37% 92.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.01% 91.07%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.78% 93.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.55% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.10% 95.89%

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 146682671
LOTUS LTS0060414
wikiData Q105149389