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2-[6-[[3,4,8,8a-Tetramethyl-4-[3-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxypent-4-enyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-4-hydroxy-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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 44043549-bb8e-4d0b-b3e4-aefdb5c9b028
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 2-[6-[[3,4,8,8a-tetramethyl-4-[3-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxypent-4-enyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-4-hydroxy-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CC(C2(C(C1(C)CCC(C)(C=C)OC3C(C(C(CO3)O)O)O)CCC=C2C)C)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)O)O)O)O)OC6C(C(C(C(O6)C)O)O)O
SMILES (Isomeric) CC1CC(C2(C(C1(C)CCC(C)(C=C)OC3C(C(C(CO3)O)O)O)CCC=C2C)C)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)O)O)O)O)OC6C(C(C(C(O6)C)O)O)O
InChI InChI=1S/C43H72O18/c1-10-41(7,61-37-31(50)28(47)23(44)17-54-37)14-15-42(8)19(3)16-25(43(9)18(2)12-11-13-24(42)43)58-40-36(60-39-33(52)30(49)27(46)21(5)56-39)34(53)35(22(6)57-40)59-38-32(51)29(48)26(45)20(4)55-38/h10,12,19-40,44-53H,1,11,13-17H2,2-9H3
InChI Key HTDSQTFOZGOGLV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H72O18
Molecular Weight 877.00 g/mol
Exact Mass 876.47186544 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP -0.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[6-[[3,4,8,8a-Tetramethyl-4-[3-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxypent-4-enyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-4-hydroxy-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 98.17% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.00% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.75% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.25% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.83% 96.09%
CHEMBL2581 P07339 Cathepsin D 89.30% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.95% 97.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.81% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.72% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 87.23% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.79% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.67% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.36% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.46% 91.07%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.32% 90.24%
CHEMBL226 P30542 Adenosine A1 receptor 82.29% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.32% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.27% 100.00%

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.
Hymenophyllum nephrophyllum

Cross-Links

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PubChem 162985731
LOTUS LTS0055601
wikiData Q105033382