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Ardisimamilloside 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 e179f83e-0f4e-4b9b-8335-4c7745a061dd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(=O)C1(C8CC(CC1)(C)C=O)CO9)C)C)C)CO)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1C[C@@](CC[C@]1(CO8)C(=O)C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)(C)C=O)C)CO)O)O)O)O)O
InChI InChI=1S/C53H84O22/c1-23-32(58)36(62)39(65)43(69-23)75-42-38(64)34(60)25(19-55)71-46(42)72-26-20-67-45(41(35(26)61)74-44-40(66)37(63)33(59)24(18-54)70-44)73-31-10-11-49(5)27(47(31,2)3)8-12-50(6)28(49)9-13-53-29-16-48(4,21-56)14-15-52(29,22-68-53)30(57)17-51(50,53)7/h21,23-29,31-46,54-55,58-66H,8-20,22H2,1-7H3/t23-,24+,25+,26-,27-,28+,29+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,48-,49-,50+,51-,52+,53-/m0/s1
InChI Key PBWPIOCXFOKCHR-OTYUIKHKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C53H84O22
Molecular Weight 1073.20 g/mol
Exact Mass 1072.54542430 g/mol
Topological Polar Surface Area (TPSA) 340.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -1.30
H-Bond Acceptor 22
H-Bond Donor 11
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ardisimamilloside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4798 47.98%
Caco-2 - 0.8794 87.94%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8095 80.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7879 78.79%
OATP1B3 inhibitior + 0.9262 92.62%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8724 87.24%
P-glycoprotein inhibitior + 0.7457 74.57%
P-glycoprotein substrate + 0.5405 54.05%
CYP3A4 substrate + 0.7470 74.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8543 85.43%
CYP3A4 inhibition - 0.9231 92.31%
CYP2C9 inhibition - 0.8305 83.05%
CYP2C19 inhibition - 0.8485 84.85%
CYP2D6 inhibition - 0.9577 95.77%
CYP1A2 inhibition - 0.9089 90.89%
CYP2C8 inhibition + 0.7203 72.03%
CYP inhibitory promiscuity - 0.9601 96.01%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6517 65.17%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9021 90.21%
Skin irritation - 0.7158 71.58%
Skin corrosion - 0.9405 94.05%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7380 73.80%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.9335 93.35%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.4664 46.64%
Acute Oral Toxicity (c) I 0.4820 48.20%
Estrogen receptor binding + 0.7908 79.08%
Androgen receptor binding + 0.7566 75.66%
Thyroid receptor binding + 0.5171 51.71%
Glucocorticoid receptor binding + 0.7208 72.08%
Aromatase binding + 0.6386 63.86%
PPAR gamma + 0.7882 78.82%
Honey bee toxicity - 0.5626 56.26%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9393 93.93%

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 98.05% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 93.81% 94.75%
CHEMBL2581 P07339 Cathepsin D 92.29% 98.95%
CHEMBL3524 P56524 Histone deacetylase 4 91.42% 92.97%
CHEMBL221 P23219 Cyclooxygenase-1 90.55% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.44% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.95% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.68% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.54% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.11% 99.23%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.63% 96.61%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.25% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.95% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.96% 97.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.86% 94.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 84.67% 83.57%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.32% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.00% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.12% 99.17%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.50% 95.83%

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.
Ardisia crenata
Ardisia mamillata

Cross-Links

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PubChem 101084582
NPASS NPC93970
LOTUS LTS0146092
wikiData Q105205503