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Chisonimbolinin F

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 c1c43f3c-f806-4e0c-8374-eeb079f97c61
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [(1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-19-hydroxy-1,9,11,16-tetramethyl-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C2C3C(CO2)(C(CC(C3(C4C1(C5=C(C(CC5OCC4)C6=CCOC6=O)C)C)C)O)OC(=O)C)C
SMILES (Isomeric) C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@@H]4[C@@]1(C5=C([C@@H](C[C@@H]5OCC4)C6=CCOC6=O)C)C)C)O)OC(=O)C)C
InChI InChI=1S/C33H44O9/c1-8-16(2)29(36)42-28-26-27-31(5,15-40-26)24(41-18(4)34)14-23(35)32(27,6)22-10-12-38-21-13-20(19-9-11-39-30(19)37)17(3)25(21)33(22,28)7/h8-9,20-24,26-28,35H,10-15H2,1-7H3/b16-8+/t20-,21+,22-,23+,24-,26-,27+,28-,31-,32+,33-/m1/s1
InChI Key POBWGJYVMWYKSK-YPDGQOBJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H44O9
Molecular Weight 584.70 g/mol
Exact Mass 584.29853298 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.83
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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CHEMBL1077058

2D Structure

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2D Structure of Chisonimbolinin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9833 98.33%
Caco-2 - 0.7623 76.23%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8376 83.76%
OATP2B1 inhibitior - 0.8620 86.20%
OATP1B1 inhibitior + 0.8391 83.91%
OATP1B3 inhibitior + 0.9546 95.46%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9933 99.33%
P-glycoprotein inhibitior + 0.8158 81.58%
P-glycoprotein substrate + 0.6108 61.08%
CYP3A4 substrate + 0.7201 72.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9038 90.38%
CYP3A4 inhibition - 0.8287 82.87%
CYP2C9 inhibition - 0.8439 84.39%
CYP2C19 inhibition - 0.8924 89.24%
CYP2D6 inhibition - 0.9473 94.73%
CYP1A2 inhibition - 0.8607 86.07%
CYP2C8 inhibition + 0.6992 69.92%
CYP inhibitory promiscuity - 0.9436 94.36%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4622 46.22%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9077 90.77%
Skin irritation + 0.5391 53.91%
Skin corrosion - 0.9327 93.27%
Ames mutagenesis - 0.5778 57.78%
Human Ether-a-go-go-Related Gene inhibition - 0.3726 37.26%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5927 59.27%
skin sensitisation - 0.9179 91.79%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.7980 79.80%
Acute Oral Toxicity (c) I 0.5424 54.24%
Estrogen receptor binding + 0.8048 80.48%
Androgen receptor binding + 0.7094 70.94%
Thyroid receptor binding - 0.5143 51.43%
Glucocorticoid receptor binding + 0.8298 82.98%
Aromatase binding + 0.7426 74.26%
PPAR gamma + 0.7182 71.82%
Honey bee toxicity - 0.6308 63.08%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9892 98.92%

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 96.32% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.26% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.14% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.79% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.74% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.90% 97.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.89% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.37% 93.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 90.02% 87.67%
CHEMBL2581 P07339 Cathepsin D 89.55% 98.95%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 88.46% 81.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.23% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.12% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.74% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.52% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.76% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.56% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.36% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 82.95% 91.19%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.80% 97.36%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.37% 91.07%
CHEMBL5028 O14672 ADAM10 82.34% 97.50%
CHEMBL221 P23219 Cyclooxygenase-1 82.30% 90.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.46% 92.62%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.41% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.13% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.16% 94.00%

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.
Chisocheton cumingianus subsp. balansae
Munronia pinnata

Cross-Links

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PubChem 44604739
LOTUS LTS0029469
wikiData Q105212332