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Apiosylskimmin

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 ea73000d-8f32-4b1b-b58c-1d7f6685aff9
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides
IUPAC Name 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one
SMILES (Canonical) C1C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O)O)O)O)(CO)O
SMILES (Isomeric) C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O)O)O)O)(CO)O
InChI InChI=1S/C20H24O12/c21-7-20(27)8-29-19(17(20)26)28-6-12-14(23)15(24)16(25)18(32-12)30-10-3-1-9-2-4-13(22)31-11(9)5-10/h1-5,12,14-19,21,23-27H,6-8H2/t12-,14-,15+,16-,17+,18-,19-,20-/m1/s1
InChI Key SXPBJYHKMRWZNA-ZITSYKRSSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C20H24O12
Molecular Weight 456.40 g/mol
Exact Mass 456.12677620 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -2.56
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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103529-94-8
Adicardin
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one
MLS002473238
CHEMBL1719219
HMS2198G18
HY-N2356
Adicardin, >=95% (LC/MS-ELSD)
AKOS037514551
SMR001397325
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Apiosylskimmin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4730 47.30%
Caco-2 - 0.8920 89.20%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6307 63.07%
OATP2B1 inhibitior - 0.7079 70.79%
OATP1B1 inhibitior + 0.8860 88.60%
OATP1B3 inhibitior + 0.9499 94.99%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.4619 46.19%
P-glycoprotein inhibitior - 0.7382 73.82%
P-glycoprotein substrate - 0.7713 77.13%
CYP3A4 substrate + 0.5917 59.17%
CYP2C9 substrate - 0.8202 82.02%
CYP2D6 substrate - 0.8622 86.22%
CYP3A4 inhibition - 0.8857 88.57%
CYP2C9 inhibition - 0.9478 94.78%
CYP2C19 inhibition - 0.8458 84.58%
CYP2D6 inhibition - 0.8914 89.14%
CYP1A2 inhibition - 0.9169 91.69%
CYP2C8 inhibition - 0.6470 64.70%
CYP inhibitory promiscuity - 0.8988 89.88%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5534 55.34%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9281 92.81%
Skin irritation - 0.8143 81.43%
Skin corrosion - 0.9610 96.10%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3743 37.43%
Micronuclear - 0.5126 51.26%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.8709 87.09%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.7306 73.06%
Acute Oral Toxicity (c) III 0.5135 51.35%
Estrogen receptor binding + 0.7161 71.61%
Androgen receptor binding + 0.5310 53.10%
Thyroid receptor binding + 0.5461 54.61%
Glucocorticoid receptor binding + 0.5480 54.80%
Aromatase binding + 0.7293 72.93%
PPAR gamma + 0.8123 81.23%
Honey bee toxicity - 0.7998 79.98%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7050 70.50%
Fish aquatic toxicity + 0.7889 78.89%

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 99.16% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.47% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 95.42% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.26% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 93.07% 94.45%
CHEMBL2581 P07339 Cathepsin D 88.98% 98.95%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 88.89% 83.57%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.80% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.09% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.04% 99.23%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.73% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.07% 89.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.06% 95.83%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.39% 96.95%
CHEMBL4208 P20618 Proteasome component C5 82.68% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.54% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.20% 97.36%
CHEMBL4581 P52732 Kinesin-like protein 1 81.09% 93.18%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.60% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 80.32% 94.73%
CHEMBL4530 P00488 Coagulation factor XIII 80.11% 96.00%

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.
Angelica decursiva
Angelica furcijuga
Angelica pubescens
Ferulopsis hystrix
Gmelina arborea
Kitagawia praeruptora
Phlojodicarpus villosus
Pleiospermium alatum

Cross-Links

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PubChem 14236613
NPASS NPC215512
LOTUS LTS0103175
wikiData Q104400026