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Hoduloside X

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 94a306d9-0361-4a71-9218-064ff73869c9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-[3-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,4,8,10-tetramethyl-14-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(C(=O)CC6(C5(CCC4C3(C)C)C)COC7C(C(C(C(O7)CO)O)O)O)C(C)(CC=CC(C)(C)O)O)C)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(C(=O)CC6(C5(CCC4C3(C)C)C)COC7C(C(C(C(O7)CO)O)O)O)C(C)(C/C=C/C(C)(C)O)O)C)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O
InChI InChI=1S/C53H88O23/c1-23-33(58)39(64)43(75-45-41(66)38(63)36(61)28(20-55)73-45)47(71-23)76-42-34(59)26(57)21-69-46(42)74-31-13-16-50(6)29(49(31,4)5)12-17-51(7)30(50)11-10-24-32(52(8,68)15-9-14-48(2,3)67)25(56)18-53(24,51)22-70-44-40(65)37(62)35(60)27(19-54)72-44/h9,14,23-24,26-47,54-55,57-68H,10-13,15-22H2,1-8H3/b14-9+
InChI Key MCLHEEFYPPASJO-NTEUORMPSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C53H88O23
Molecular Weight 1093.20 g/mol
Exact Mass 1092.57163905 g/mol
Topological Polar Surface Area (TPSA) 374.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -2.38
H-Bond Acceptor 23
H-Bond Donor 14
Rotatable Bonds 15

Synonyms

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CHEBI:180887
17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-[3-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,4,8,10-tetramethyl-14-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

2D Structure

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2D Structure of Hoduloside X

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6748 67.48%
Caco-2 - 0.8866 88.66%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7826 78.26%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8098 80.98%
OATP1B3 inhibitior + 0.8202 82.02%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8791 87.91%
P-glycoprotein inhibitior + 0.7480 74.80%
P-glycoprotein substrate + 0.5546 55.46%
CYP3A4 substrate + 0.7561 75.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8703 87.03%
CYP3A4 inhibition - 0.9333 93.33%
CYP2C9 inhibition - 0.9054 90.54%
CYP2C19 inhibition - 0.9114 91.14%
CYP2D6 inhibition - 0.9564 95.64%
CYP1A2 inhibition - 0.9261 92.61%
CYP2C8 inhibition + 0.7434 74.34%
CYP inhibitory promiscuity - 0.9676 96.76%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6730 67.30%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9013 90.13%
Skin irritation - 0.6235 62.35%
Skin corrosion - 0.9511 95.11%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7582 75.82%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6631 66.31%
skin sensitisation - 0.9234 92.34%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.9198 91.98%
Acute Oral Toxicity (c) I 0.5665 56.65%
Estrogen receptor binding + 0.7970 79.70%
Androgen receptor binding + 0.7498 74.98%
Thyroid receptor binding + 0.5634 56.34%
Glucocorticoid receptor binding + 0.7881 78.81%
Aromatase binding + 0.6197 61.97%
PPAR gamma + 0.8092 80.92%
Honey bee toxicity - 0.5967 59.67%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9202 92.02%

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 97.91% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.45% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 93.83% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.84% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.75% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.53% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.14% 92.94%
CHEMBL226 P30542 Adenosine A1 receptor 91.79% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.44% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.00% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.78% 92.88%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.39% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.67% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.96% 97.09%
CHEMBL2581 P07339 Cathepsin D 87.33% 98.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.06% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.00% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.36% 95.89%
CHEMBL220 P22303 Acetylcholinesterase 84.68% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.37% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.23% 91.07%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 83.98% 98.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.88% 97.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.38% 86.92%
CHEMBL325 Q13547 Histone deacetylase 1 83.07% 95.92%
CHEMBL1902 P62942 FK506-binding protein 1A 82.74% 97.05%
CHEMBL5555 O00767 Acyl-CoA desaturase 82.31% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.14% 93.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.66% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.42% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.27% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.94% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.48% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.31% 95.71%
CHEMBL1871 P10275 Androgen Receptor 80.22% 96.43%

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.
Hovenia dulcis

Cross-Links

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PubChem 131752896
LOTUS LTS0131278
wikiData Q105161276