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Ganodernoid E

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 44580cb1-c1da-490e-be70-412eb3ecdc65
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (6R)-2-methyl-4-oxo-6-[(3S,5R,7S,10S,12R,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
SMILES (Canonical) CC(CC(=O)CC(C)C(=O)OC)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)O)C)C
SMILES (Isomeric) C[C@H](CC(=O)CC(C)C(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1([C@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)C)C
InChI InChI=1S/C31H46O8/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/h15-16,18-21,26,33-34,37H,9-14H2,1-8H3/t15-,16?,18-,19+,20+,21+,26+,29+,30+,31+/m1/s1
InChI Key QIZQYDGATDXOSJ-IPNNGCFOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H46O8
Molecular Weight 546.70 g/mol
Exact Mass 546.31926842 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 3.19
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ganodernoid E

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 - 0.7234 72.34%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8683 86.83%
OATP2B1 inhibitior - 0.5698 56.98%
OATP1B1 inhibitior + 0.8899 88.99%
OATP1B3 inhibitior - 0.3958 39.58%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7032 70.32%
BSEP inhibitior + 0.7681 76.81%
P-glycoprotein inhibitior + 0.6295 62.95%
P-glycoprotein substrate - 0.5319 53.19%
CYP3A4 substrate + 0.6923 69.23%
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 - 0.5715 57.15%
CYP inhibitory promiscuity - 0.8763 87.63%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7091 70.91%
Eye corrosion - 0.9943 99.43%
Eye irritation - 0.9281 92.81%
Skin irritation + 0.6221 62.21%
Skin corrosion - 0.9577 95.77%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5355 53.55%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.6060 60.60%
skin sensitisation - 0.8060 80.60%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.4684 46.84%
Acute Oral Toxicity (c) III 0.3906 39.06%
Estrogen receptor binding + 0.6461 64.61%
Androgen receptor binding + 0.7461 74.61%
Thyroid receptor binding + 0.5621 56.21%
Glucocorticoid receptor binding + 0.7730 77.30%
Aromatase binding + 0.7342 73.42%
PPAR gamma + 0.5851 58.51%
Honey bee toxicity - 0.7160 71.60%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5738 57.38%
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
CHEMBL4040 P28482 MAP kinase ERK2 98.19% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.55% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.49% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.85% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.11% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.49% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.34% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.60% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 89.89% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 86.78% 91.19%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.77% 93.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.45% 82.69%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.63% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 84.44% 94.75%
CHEMBL240 Q12809 HERG 83.99% 89.76%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.43% 94.33%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 83.32% 88.84%
CHEMBL299 P17252 Protein kinase C alpha 83.25% 98.03%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.13% 92.78%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.75% 97.25%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 82.23% 92.95%
CHEMBL5028 O14672 ADAM10 81.87% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.76% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.65% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.42% 99.23%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.70% 85.30%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.52% 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 139588234
LOTUS LTS0086699
wikiData Q105222496