Iandonoside B

Details

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Internal ID 864e51ee-369c-45dc-8f5f-6bd7beee9f62
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
IUPAC Name (1R,4R,5R,6S,7R,8S,11R,13S,16S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-6,14,18-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one
SMILES (Canonical) CC1C(C2(C3C4(C(CC5C3(C1(C(C(=O)O5)O)O)CO2)C(=CC(C4O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)O
SMILES (Isomeric) C[C@H]1[C@H]([C@]2([C@@H]3[C@@]4([C@@H](C[C@@H]5[C@]3([C@]1([C@@H](C(=O)O5)O)O)CO2)C(=C[C@@H]([C@H]4O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)O
InChI InChI=1S/C26H38O14/c1-8-4-11(38-21-16(30)15(29)14(28)12(6-27)39-21)18(32)23(3)10(8)5-13-24-7-37-26(36,22(23)24)17(31)9(2)25(24,35)19(33)20(34)40-13/h4,9-19,21-22,27-33,35-36H,5-7H2,1-3H3/t9-,10-,11-,12+,13+,14+,15-,16+,17+,18+,19+,21+,22+,23+,24+,25-,26-/m0/s1
InChI Key FXBQHLKUFHKBNN-LVIKPBPKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H38O14
Molecular Weight 574.60 g/mol
Exact Mass 574.22615588 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP -3.90
Atomic LogP (AlogP) -4.13
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Iandonoside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6926 69.26%
Caco-2 - 0.8646 86.46%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7163 71.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8509 85.09%
OATP1B3 inhibitior + 0.9409 94.09%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.6932 69.32%
P-glycoprotein inhibitior - 0.5727 57.27%
P-glycoprotein substrate + 0.6252 62.52%
CYP3A4 substrate + 0.6862 68.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8764 87.64%
CYP3A4 inhibition - 0.9376 93.76%
CYP2C9 inhibition - 0.9026 90.26%
CYP2C19 inhibition - 0.8649 86.49%
CYP2D6 inhibition - 0.9402 94.02%
CYP1A2 inhibition - 0.8729 87.29%
CYP2C8 inhibition - 0.6523 65.23%
CYP inhibitory promiscuity - 0.8161 81.61%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6320 63.20%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9292 92.92%
Skin irritation - 0.6697 66.97%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.5964 59.64%
Human Ether-a-go-go-Related Gene inhibition - 0.4300 43.00%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8680 86.80%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.7107 71.07%
Acute Oral Toxicity (c) III 0.4990 49.90%
Estrogen receptor binding + 0.7141 71.41%
Androgen receptor binding + 0.7174 71.74%
Thyroid receptor binding - 0.5233 52.33%
Glucocorticoid receptor binding + 0.6113 61.13%
Aromatase binding + 0.6935 69.35%
PPAR gamma + 0.6625 66.25%
Honey bee toxicity - 0.5948 59.48%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9078 90.78%

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 96.13% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.43% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.56% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.83% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.87% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.28% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 87.40% 97.79%
CHEMBL2581 P07339 Cathepsin D 87.29% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.02% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.88% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.07% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.48% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.72% 94.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.30% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 81.63% 92.50%

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.
Eurycoma harmandiana

Cross-Links

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PubChem 102017603
NPASS NPC139425
LOTUS LTS0243940
wikiData Q105003827