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Aceroside VIII

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 6c851bc8-ef3f-46a3-8130-b987e7b3ffd0
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name (2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILES (Canonical) C1C(C(C(O1)OCC2C(C(C(C(O2)OC(CCCCC3=CC=C(C=C3)O)CCC4=CC=C(C=C4)O)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)O[C@H](CCCCC3=CC=C(C=C3)O)CCC4=CC=C(C=C4)O)O)O)O)O)(CO)O
InChI InChI=1S/C30H42O12/c31-16-30(38)17-40-29(27(30)37)39-15-23-24(34)25(35)26(36)28(42-23)41-22(14-9-19-7-12-21(33)13-8-19)4-2-1-3-18-5-10-20(32)11-6-18/h5-8,10-13,22-29,31-38H,1-4,9,14-17H2/t22-,23-,24-,25+,26-,27-,28-,29-,30+/m1/s1
InChI Key JLMGCBFIPZDHLZ-RMVWXMGCSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O12
Molecular Weight 594.60 g/mol
Exact Mass 594.26762677 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 0.09
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 14

Synonyms

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CHEMBL1087449

2D Structure

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2D Structure of Aceroside VIII

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7641 76.41%
Caco-2 - 0.8921 89.21%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8075 80.75%
OATP2B1 inhibitior - 0.7258 72.58%
OATP1B1 inhibitior + 0.8843 88.43%
OATP1B3 inhibitior + 0.9447 94.47%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8139 81.39%
P-glycoprotein inhibitior + 0.6161 61.61%
P-glycoprotein substrate + 0.5488 54.88%
CYP3A4 substrate + 0.6780 67.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8058 80.58%
CYP3A4 inhibition - 0.9023 90.23%
CYP2C9 inhibition - 0.8699 86.99%
CYP2C19 inhibition - 0.8244 82.44%
CYP2D6 inhibition - 0.8892 88.92%
CYP1A2 inhibition - 0.9058 90.58%
CYP2C8 inhibition + 0.6225 62.25%
CYP inhibitory promiscuity - 0.8839 88.39%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5401 54.01%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.9264 92.64%
Skin irritation - 0.8122 81.22%
Skin corrosion - 0.9563 95.63%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8519 85.19%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.7718 77.18%
skin sensitisation - 0.8907 89.07%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.7018 70.18%
Acute Oral Toxicity (c) III 0.5751 57.51%
Estrogen receptor binding + 0.7172 71.72%
Androgen receptor binding + 0.6611 66.11%
Thyroid receptor binding + 0.5154 51.54%
Glucocorticoid receptor binding - 0.5213 52.13%
Aromatase binding + 0.6262 62.62%
PPAR gamma + 0.6929 69.29%
Honey bee toxicity - 0.6951 69.51%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.7530 75.30%

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 99.28% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.72% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.68% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.39% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.52% 95.89%
CHEMBL2581 P07339 Cathepsin D 92.08% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.84% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.47% 94.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.23% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.02% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.15% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.65% 95.56%
CHEMBL242 Q92731 Estrogen receptor beta 85.25% 98.35%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.56% 86.92%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 84.54% 96.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.95% 86.33%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 83.93% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.90% 94.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.60% 94.00%
CHEMBL2514 O95665 Neurotensin receptor 2 82.67% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 82.31% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.75% 97.21%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.87% 95.83%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.78% 92.94%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.70% 85.00%
CHEMBL233 P35372 Mu opioid receptor 80.42% 97.93%

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
Betula pendula subsp. mandshurica

Cross-Links

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PubChem 46889081
NPASS NPC232454
LOTUS LTS0212981
wikiData Q105130883