Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32504
- Core Entity Id
- 39321
- Source Entity Count
- 1
- Preferred Name
- Sanguiinh4
- Name En
- Pubchem Id
- 13917514
- Smiles Canonical
- C1=C(C=C(C(=C1O)O)O)C(=O)OC2C3C(C(C(O2)CO)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O
- Molecular Formula
- C27H22O18
- Molecular Weight
- 634.4550
- Inchikey
- MBPYHNAWMKVREM-NONVESTASA-N
- Inchi
- InChI=1S/C27H22O18/c28-5-13-19(36)22-23(27(42-13)45-24(39)6-1-9(29)16(33)10(30)2-6)44-26(41)8-4-12(32)18(35)21(38)15(8)14-7(25(40)43-22)3-11(31)17(34)20(14)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22+,23-,27-/m1/s1
- Isomeric Smiles
- C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H]3[C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2965
- Num H Donors
- 11
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.1000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sanguiin H4
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sanguiinh4
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sanguiinh4
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sanguiinh4
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
地榆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DI YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Garden Burnet
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
sanguiin h4
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Sanguiin H4地榆DI YUGarden Burnet
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043021
Npass
NPC239947
Tcmid
1926124414
Sym Map
SMIT17559SMIT18606
Tcm Id
1270
Pub Chem
13917514
Tcmbank
TCMBANKIN039781TCMBANKIN058062
Itcmdb Generated
ITX-INGREDIENT-0B4E96429BDD
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H22O18/c28-5-13-19(36)22-23(27(42-13)45-24(39)6-1-9(29)16(33)10(30)2-6)44-26(41)8-4-12(32)18(35)21(38)15(8)14-7(25(40)43-22)3-11(31)17(34)20(14)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22+,23-,27-/m1/s1
Mol Wt
634.4550000000007
Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC2C3C(C(C(O2)CO)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O
Mol Log P
-0.2965000000000005
Version
v1,v2
In Ch Ikey
MBPYHNAWMKVREM-NONVESTASA-N
Suppress
0
Tcm Name
地榆
Tcm Name2
DI YU
Mol2 Path
/TCM_database/2007_3d_all/19276.mol2
Reference
660
Num Hdonors
11
Tcm Name En
Garden Burnet
Drug Likeness
0.1
Num Hacceptors
18
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H]3[C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC2C3C(C(C(O2)CO)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O
Molecular Weight
634.5 g/mol
Molecular Formula
C27H22O18
Molecular Formula
C27H22O18
Num Rotatable Bonds
3