Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 2Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21152
- Core Entity Id
- 26697
- Source Entity Count
- 1
- Preferred Name
- Helicoside
- Name En
- Pubchem Id
- 5281778
- Smiles Canonical
- C1=CC(=C(C=C1C=CC(=O)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)O)O)OCC(C4=CC(=C(C=C4)O)O)O)CO)O)O
- Molecular Formula
- C29H36O17
- Molecular Weight
- 656.5900
- Inchikey
- IKASMYQBXBUEQS-AEAUTZEXSA-N
- Inchi
- InChI=1S/C29H36O17/c30-9-19-22(38)23(39)24(40)29(43-19)46-27-25(41)28(42-11-18(36)13-3-5-15(33)17(35)8-13)44-20(10-31)26(27)45-21(37)6-2-12-1-4-14(32)16(34)7-12/h1-8,18-20,22-36,38-41H,9-11H2/b6-2+/t18-,19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC[C@H](C4=CC(=C(C=C4)O)O)O)CO)O)O
- Cas Id
- 132278-04-7
- Ob Score
- 1.8218
- Mol Logp
- -2.5526
- Num H Donors
- 11
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0670
- Polar Surface Area
- 286.0000
- Molecular Volume
- 396.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hellicoside_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Helicoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Helicoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hellicoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hellicoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hellicoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hellicoside_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hellicoside_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hellicoside_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
helicoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
hellicoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
hellicoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
hellicoside_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((2R,3R,4R,5R,6R)-6-((2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy)-5-hydroxy-2-(hydroxymethyl)-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
132278-04-7
Role
alias
Source
HERB_v2
Preferred
No
Name
132278-04-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQZ2B
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQZ2B
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10466
Role
alias
Source
HERB_v2
Preferred
No
Name
C10466
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00415190
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00415190
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4R,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4S,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4S,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(
Role
alias
Source
HERB_v2
Preferred
No
Name
车前
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHE QIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asiatic Plantain
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Hellicoside_QtHellicoside((2R,3R,4R,5R,6R)-6-((2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy)-5-hydroxy-2-(hydroxymethyl)-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate132278-04-7AC1NQZ2BC10466DTXSID00415190[(2R,3R,4R,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate[(2R,3R,4R,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate[(2R,3R,4S,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(车前CHE QIANAsiatic Plantain
Cross References
Trusted external identifiers retained for this final record.
Cas
132278-04-7
Herb
HBIN028949HBIN028982HBIN028983
Npass
NPC282779
Tcmid
9330
Tcmsp
MOL007804MOL007805
Sym Map
SMIT09172SMIT09173
Tcm Id
3811
Pub Chem
5281778
Tcmbank
TCMBANKIN008282TCMBANKIN033186TCMBANKIN040240TCMBANKIN054059
Etcm Ingredient
hellicoside
Itcmdb Generated
ITX-INGREDIENT-800A32DA2CC5ITX-INGREDIENT-B0A67979B82D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
-1
In Ch I
InChI=1S/C29H36O17/c30-9-19-22(38)23(39)24(40)29(43-19)46-27-25(41)28(42-11-18(36)13-3-5-15(33)17(35)8-13)44-20(10-31)26(27)45-21(37)6-2-12-1-4-14(32)16(34)7-12/h1-8,18-20,22-36,38-41H,9-11H2/b6-2+/t18-,19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1
Mol Wt
656.5900000000005
Cas Id
132278-04-7
Smiles
C1=CC(=C(C=C1C=CC(=O)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)O)O)OCC(C4=CC(=C(C=C4)O)O)O)CO)O)O
37 Flag
37
C Count
29
Mol Log P
-2.5526
N Count
0
O Count
17
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
IKASMYQBXBUEQS-AEAUTZEXSA-N
Ob Score
1.8218011.8218012681.8223.4768263.4768263473.477
Suppress
0
Tcm Name
车前
Tcm Name2
CHE QIAN
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/2.利水通淋药(11-11)/车前子/Plantago asiatica/Structure/hellicoside.mol2
Reference
658, 1096
Num Hdonors
11
Tcm Name En
Asiatic Plantain
Num H Donors
11
Drug Likeness
0.067
Num Hacceptors
17
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC[C@H](C4=CC(=C(C=C4)O)O)O)CO)O)O
Molecule Weight
494.49656.65
Num H Acceptors
17
Canonical Smiles
C1=CC(=C(C=C1C=CC(=O)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)O)O)OCC(C4=CC(=C(C=C4)O)O)O)CO)O)O
Molecular Weight
656.200
Molecular Volume
396
Molecular Weight
656.59
Molecular Formula
C29H36O17
Molecular Formula
C29H36O17
Molecular Formula
C29H36O17
Num Rotatable Bonds
11
Num Rotatable Bonds
12
Molecular Polar Surface Area
286
Fda Maximum Daily Dose (Fdamdd)
0.028
Quantitative Estimate Of Drug Likeness（Qed）
0.067