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Ganoboninone 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 feb034ac-9965-445a-9767-4b35c5d8e3d0
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name methyl 3-[(1R,5S,6R,10S,13S,14S)-5,10,14-trimethyl-6-[(2S)-2-methyloxiran-2-yl]-2,3,8-trioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoate
SMILES (Canonical) CCC(=O)CCC1(C2CCC3(C2(CO1)C(=O)C(=O)C4=C3C(=O)CC(C4(C)CCC(=O)OC)C5(CO5)C)C)C
SMILES (Isomeric) CCC(=O)CC[C@]1([C@H]2CC[C@@]3([C@]2(CO1)C(=O)C(=O)C4=C3C(=O)C[C@H]([C@]4(C)CCC(=O)OC)[C@]5(CO5)C)C)C
InChI InChI=1S/C30H40O8/c1-7-17(31)8-13-28(4)19-9-12-27(3)22-18(32)14-20(29(5)15-37-29)26(2,11-10-21(33)36-6)23(22)24(34)25(35)30(19,27)16-38-28/h19-20H,7-16H2,1-6H3/t19-,20-,26+,27+,28+,29-,30+/m1/s1
InChI Key RHYMEQIZAITVCZ-JTJVRMFXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H40O8
Molecular Weight 528.60 g/mol
Exact Mass 528.27231823 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 3.72
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ganoboninone B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9922 99.22%
Caco-2 - 0.6512 65.12%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7947 79.47%
OATP2B1 inhibitior - 0.8609 86.09%
OATP1B1 inhibitior + 0.8365 83.65%
OATP1B3 inhibitior + 0.9806 98.06%
MATE1 inhibitior - 0.5800 58.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9127 91.27%
P-glycoprotein inhibitior + 0.7647 76.47%
P-glycoprotein substrate + 0.5823 58.23%
CYP3A4 substrate + 0.6588 65.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8855 88.55%
CYP3A4 inhibition - 0.6547 65.47%
CYP2C9 inhibition - 0.8272 82.72%
CYP2C19 inhibition - 0.8063 80.63%
CYP2D6 inhibition - 0.9349 93.49%
CYP1A2 inhibition - 0.8806 88.06%
CYP2C8 inhibition + 0.5422 54.22%
CYP inhibitory promiscuity - 0.7189 71.89%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4271 42.71%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.8748 87.48%
Skin irritation - 0.6321 63.21%
Skin corrosion - 0.9353 93.53%
Ames mutagenesis - 0.5654 56.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6704 67.04%
Micronuclear - 0.5200 52.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8868 88.68%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.7131 71.31%
Acute Oral Toxicity (c) III 0.3732 37.32%
Estrogen receptor binding + 0.7199 71.99%
Androgen receptor binding + 0.7012 70.12%
Thyroid receptor binding + 0.6393 63.93%
Glucocorticoid receptor binding + 0.7770 77.70%
Aromatase binding + 0.6622 66.22%
PPAR gamma + 0.6122 61.22%
Honey bee toxicity - 0.7091 70.91%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9926 99.26%

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 98.75% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.57% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.74% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.41% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.23% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.30% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.22% 99.23%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.95% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.69% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.45% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 85.60% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.49% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.43% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.60% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.55% 96.90%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.22% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.58% 92.94%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.37% 80.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.09% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.05% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.62% 95.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.55% 97.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.28% 95.71%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.09% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.01% 89.00%

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 122370815
LOTUS LTS0086869
wikiData Q77570522