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Ganoboninketal B

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 853a6dd8-eeab-4cb3-8b34-20e1a96943c7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name methyl 3-[(1S,2S,5R,9S,10S,14S,17R)-17-ethyl-1,5,10-trimethyl-7,12-dioxo-9-prop-1-en-2-yl-16,20-dioxapentacyclo[15.2.1.02,14.05,14.06,11]icos-6(11)-en-10-yl]propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H42O6/c1-8-30-14-13-28(6,36-30)22-9-12-27(5)25-20(31)15-19(18(2)3)26(4,11-10-23(33)34-7)24(25)21(32)16-29(22,27)17-35-30/h19,22H,2,8-17H2,1,3-7H3/t19-,22+,26-,27-,28-,29-,30+/m0/s1
InChI Key AZCYHVVCJDPVDB-MXYUDKIHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O6
Molecular Weight 498.60 g/mol
Exact Mass 498.29813906 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.49
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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methyl 3-((1S,2S,5R,9S,10S,14S,17R)-17-ethyl-1,5,10-trimethyl-7,12-dioxo-9-prop-1-en-2-yl-16,20-dioxapentacyclo(15.2.1.02,14.05,14.06,11)icos-6(11)-en-10-yl)propanoate
methyl 3-[(1S,2S,5R,9S,10S,14S,17R)-17-ethyl-1,5,10-trimethyl-7,12-dioxo-9-prop-1-en-2-yl-16,20-dioxapentacyclo[15.2.1.02,14.05,14.06,11]icos-6(11)-en-10-yl]propanoate
RefChem:142408
CHEMBL3325778
CHEBI:198710

2D Structure

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2D Structure of Ganoboninketal B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9948 99.48%
Caco-2 - 0.5722 57.22%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7542 75.42%
OATP2B1 inhibitior - 0.8627 86.27%
OATP1B1 inhibitior + 0.8198 81.98%
OATP1B3 inhibitior + 0.9672 96.72%
MATE1 inhibitior - 0.5600 56.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.9104 91.04%
P-glycoprotein inhibitior + 0.7064 70.64%
P-glycoprotein substrate + 0.6134 61.34%
CYP3A4 substrate + 0.6988 69.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8895 88.95%
CYP3A4 inhibition - 0.5141 51.41%
CYP2C9 inhibition - 0.7866 78.66%
CYP2C19 inhibition - 0.7617 76.17%
CYP2D6 inhibition - 0.9265 92.65%
CYP1A2 inhibition - 0.7775 77.75%
CYP2C8 inhibition + 0.5870 58.70%
CYP inhibitory promiscuity - 0.7171 71.71%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5636 56.36%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.8779 87.79%
Skin irritation - 0.5982 59.82%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6471 64.71%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6807 68.07%
skin sensitisation - 0.8519 85.19%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.8572 85.72%
Acute Oral Toxicity (c) III 0.6899 68.99%
Estrogen receptor binding + 0.6790 67.90%
Androgen receptor binding + 0.6820 68.20%
Thyroid receptor binding + 0.6211 62.11%
Glucocorticoid receptor binding + 0.7734 77.34%
Aromatase binding + 0.7308 73.08%
PPAR gamma + 0.6461 64.61%
Honey bee toxicity - 0.7389 73.89%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.09% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.76% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.99% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.48% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 90.15% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.63% 96.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.94% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.44% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.25% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.05% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.43% 97.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.88% 95.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.17% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.14% 92.94%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 82.90% 80.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.29% 97.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.01% 93.04%
CHEMBL5028 O14672 ADAM10 82.00% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.82% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.31% 91.24%
CHEMBL5255 O00206 Toll-like receptor 4 80.85% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.78% 94.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.73% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.57% 100.00%

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 118711171
LOTUS LTS0045487
wikiData Q75062851