ITCMDBv1
IngredientID 31110

Echinacoside

C35H46O20

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Reference: 12Target: 6Links: 30
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31110
Core Entity Id
37764
Source Entity Count
1
Preferred Name
Echinacoside
Name En
Pubchem Id
11953944
Smiles Canonical
C([H])([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC(\C([H])=C([H])\c3c([H])c([H])c(O[H])c(O[H])c3[H])=O)[C@@]([H])(C([H])([H])O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([ H])(O[H])[C@]4([H])O[H])O[C@@]([H])(OC([H])([H])C([H])([H])c5c([H])c([H])c(O[H])c(O[H])c5[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
Molecular Formula
C35H46O20
Molecular Weight
786.7330
Inchikey
FSBUXLDOLNLABB-HSCIEKESSA-N
Inchi
InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
Cas Id
82854-37-3
Ob Score
2.9410
Mol Logp
-3.1917
Num H Donors
12
Num H Acceptors
20
Num Rotatable Bonds
13
Drug Likeness
0.0540
Polar Surface Area
324.0000
Molecular Volume
486.0000
Alogp
-1.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Echinacoside_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Echinacoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Echinacoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Echinacoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Echinacoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Echinacoside_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Echinacoside_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Echinacoside_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Purpureaside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Purpureaside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Purpureaside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Purpureaside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Purpureaside C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Purpureaside C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Purpureaside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Purpureaside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Purpureaside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Purpureaside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
echinacoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
echinacoside_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
purpureaside b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
密蒙花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
干地黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
盐生肉苁蓉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
长叶车前
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG YE CHE QIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GAN DI HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YAN SHENG ROU CONG RONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Adhesive Rehmannia Dried Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Buckhorn Plantain
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Buddleja officinalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Saline Cistanche
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((2R,3R,4R,5R,6R)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4R,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-5-hydroxy-2-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl 3-(3,4-dihydroxyphenyl)acrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4R,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-5-hydroxy-2-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl 3-(3,4-dihydroxyphenyl)acrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
108648-07-3
Role
alias
Source
HERB_v2
Preferred
No
Name
108648-07-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
82854-37-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
82854-37-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQZ1Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQZ1Q
Role
alias
Source
HERB_v2
Preferred
No
Name
C10488
Role
alias
Source
HERB_v2
Preferred
No
Name
C10488
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4745
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4745
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8644
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8644
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID90425440
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID90425440
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID0033469
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID0033469
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00474626
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00474626
Role
alias
Source
HERB_v2
Preferred
No
Name
Echinacoside Ethanolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Echinacoside Ethanolate
Role
alias
Source
HERB_v2
Preferred
No
Name
I04O1DT48T
Role
alias
Source
itcmdb_public
Preferred
No
Name
I04O1DT48T
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00075695
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00075695
Role
alias
Source
HERB_v2
Preferred
No
Name
Purpureaside C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Purpureaside C
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Echinacoside_QtPurpureaside APurpureaside BPurpureaside C密蒙花干地黄盐生肉苁蓉长叶车前CHANG YE CHE QIANGAN DI HUANGYAN SHENG ROU CONG RONGAdhesive Rehmannia Dried RootBuckhorn PlantainBuddleja officinalisSaline Cistanche((2R,3R,4R,5R,6R)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate(2R,3R,4R,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-5-hydroxy-2-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl 3-(3,4-dihydroxyphenyl)acrylate108648-07-382854-37-3AC1NQZ1QC10488CHEBI:4745CHEBI:8644DTXCID90425440DTXSID0033469DTXSID00474626Echinacoside EthanolateI04O1DT48TMFCD00075695[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate2.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
82854-37-3
Herb
HBIN024794HBIN024795HBIN041321HBIN041322HBIN041323
Npass
NPC170065NPC298257
Tcmid
18205182061820723179
Tcmsp
MOL003720MOL003734MOL006681MOL008875MOL008876
Sym Map
SMIT00188SMIT05750SMIT10089SMIT17383
Tcm Id
14584699
Pub Chem
119539445281771
Tcmbank
TCMBANKIN014631TCMBANKIN018327TCMBANKIN043176TCMBANKIN044930TCMBANKIN047502TCMBANKIN060214
Etcm Ingredient
EchinacosidePurpureaside APurpureaside BPurpureaside C
Itcmdb Generated
ITX-INGREDIENT-638BC49DDB79ITX-INGREDIENT-7E07F1449843ITX-INGREDIENT-836127E98E75ITX-INGREDIENT-8A31504A7C41ITX-INGREDIENT-BD6AF82CAC09ITX-INGREDIENT-D4FDB35E71D5ITX-INGREDIENT-DAB98A93D2AEITX-INGREDIENT-EAC0BDB92FFC

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
-1
In Ch I
InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25-,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1
Mol Wt
786.7330000000006
Cas Id
82854-37-3
Smiles
C([H])([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC(\C([H])=C([H])\c3c([H])c([H])c(O[H])c(O[H])c3[H])=O)[C@@]([H])(C([H])([H])O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([ H])(O[H])[C@]4([H])O[H])O[C@@]([H])(OC([H])([H])C([H])([H])c5c([H])c([H])c(O[H])c(O[H])c5[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
37 Flag
37
C Count
35
Mol Log P
-3.191699999999995
N Count
0
O Count
20
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
FSBUXLDOLNLABB-HSCIEKESSA-NFSBUXLDOLNLABB-ISAKITKMSA-N
Ob Score
2.9412.9413858582.9413863.1445535873.1445543.145
Suppress
01
Tcm Name
密蒙花干地黄盐生肉苁蓉长叶车前
Tcm Name2
CHANG YE CHE QIANGAN DI HUANGYAN SHENG ROU CONG RONG
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/密蒙花/structure/echinacoside.mol2/TCM_database/2007_3d_all/18219.mol2/TCM_database/2007_3d_all/18220.mol2/TCM_database/2007_3d_all/18221.mol2
Reference
2, 2999, 30002, 628, 658, 660,1521, 3000, 3578, 1785, 3579, 3580, 50092, 658,900, 3000, 3101, 5020
Num Hdonors
12
Tcm Name En
Adhesive Rehmannia Dried RootBuckhorn PlantainBuddleja officinalisSaline Cistanche
Level1 Name
2.清热药(64-64)
Level2 Name
1.清热泻火药(13-13)
Num H Donors
12
Drug Likeness
0.054
Num Hacceptors
20
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)OC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
Molecule Weight
624.65786.81
Num H Acceptors
20
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
Herb Alias Names
82854-37-3[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateMFCD00075695CHEBI:4745I04O1DT48TDTXSID0033469Echinacoside Ethanolate(2R,3R,4R,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-5-hydroxy-2-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl 3-(3,4-dihydroxyphenyl)acrylateAC1NQZ1Q
Molecular Weight
640.200786.260
Molecular Volume
486
Molecular Weight
786.73787
Molecule Formula
C35H46O20
Molecular Formula
C29H36O16C35H46O20
Molecular Formula
C35H46O20
Molecular Formula
C35H46O20
Num Rotatable Bonds
13
Link Ingredient Id
5750.0
Num Rotatable Bonds
14
Molecular Polar Surface Area
324
Fda Maximum Daily Dose (Fdamdd)
0.0020.003
Quantitative Estimate Of Drug Likeness（Qed）
0.0540.072