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Aceroketoside

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 ae270b9d-bdf0-481e-8475-666a5af3e86c
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name (2S,3S,5S,6S)-2-[[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-[[(12S)-4-hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-yl]oxy]oxan-4-one
SMILES (Canonical) C1CCC2=CC(=C(C=C2)O)OC3=CC=C(CCC(C1)OC4C(C(=O)C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)C=C3
SMILES (Isomeric) C1CCC2=CC(=C(C=C2)O)OC3=CC=C(CC[C@H](C1)O[C@@H]4[C@@H](C(=O)[C@H]([C@@H](O4)CO[C@@H]5[C@@H]([C@@](CO5)(CO)O)O)O)O)C=C3
InChI InChI=1S/C30H38O12/c31-15-30(37)16-39-29(27(30)36)38-14-23-24(33)25(34)26(35)28(42-23)41-19-4-2-1-3-18-8-12-21(32)22(13-18)40-20-10-6-17(5-9-19)7-11-20/h6-8,10-13,19,23-24,26-29,31-33,35-37H,1-5,9,14-16H2/t19-,23-,24-,26+,27-,28-,29-,30-/m0/s1
InChI Key CMJPNYIQFRFOER-QYNXVBASSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H38O12
Molecular Weight 590.60 g/mol
Exact Mass 590.23632664 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 0.70
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Aceroketoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5329 53.29%
Caco-2 - 0.9078 90.78%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7846 78.46%
OATP2B1 inhibitior - 0.8574 85.74%
OATP1B1 inhibitior + 0.8815 88.15%
OATP1B3 inhibitior + 0.9399 93.99%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8576 85.76%
P-glycoprotein inhibitior + 0.6686 66.86%
P-glycoprotein substrate - 0.5823 58.23%
CYP3A4 substrate + 0.6763 67.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8351 83.51%
CYP3A4 inhibition - 0.9003 90.03%
CYP2C9 inhibition - 0.8864 88.64%
CYP2C19 inhibition - 0.8030 80.30%
CYP2D6 inhibition - 0.8720 87.20%
CYP1A2 inhibition - 0.8791 87.91%
CYP2C8 inhibition + 0.6319 63.19%
CYP inhibitory promiscuity - 0.9455 94.55%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5912 59.12%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9313 93.13%
Skin irritation - 0.8115 81.15%
Skin corrosion - 0.9578 95.78%
Ames mutagenesis + 0.5230 52.30%
Human Ether-a-go-go-Related Gene inhibition + 0.6996 69.96%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.5573 55.73%
skin sensitisation - 0.8730 87.30%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.5406 54.06%
Acute Oral Toxicity (c) III 0.5481 54.81%
Estrogen receptor binding + 0.7583 75.83%
Androgen receptor binding + 0.7408 74.08%
Thyroid receptor binding - 0.5667 56.67%
Glucocorticoid receptor binding - 0.5676 56.76%
Aromatase binding + 0.6140 61.40%
PPAR gamma + 0.6783 67.83%
Honey bee toxicity - 0.7875 78.75%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8594 85.94%

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 99.81% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.96% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.08% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 95.84% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.92% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.53% 92.94%
CHEMBL2581 P07339 Cathepsin D 93.63% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.57% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.04% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.97% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 89.47% 95.93%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.38% 99.15%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.87% 93.40%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.18% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.86% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.82% 100.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 85.32% 80.33%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 85.00% 96.69%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.80% 93.04%
CHEMBL4530 P00488 Coagulation factor XIII 84.61% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.37% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.68% 86.92%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.40% 99.23%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.85% 89.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.23% 96.09%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.04% 95.83%
CHEMBL5957 P21589 5'-nucleotidase 80.00% 97.78%

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.
Acer maximowiczianum

Cross-Links

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PubChem 101215331
NPASS NPC256959
LOTUS LTS0067141
wikiData Q104964697