Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33310
- Core Entity Id
- 40217
- Source Entity Count
- 1
- Preferred Name
- Siebolside b
- Name En
- Pubchem Id
- 16083169
- Smiles Canonical
- C1=CC=C(C=C1)C(=O)OCC2=CC(=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C20H22O9
- Molecular Weight
- 406.3870
- Inchikey
- VUIFKSAQRHGZDL-BFMVXSJESA-N
- Inchi
- InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-8-11(6-7-13(14)22)10-27-19(26)12-4-2-1-3-5-12/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1
- Isomeric Smiles
- C1=CC=C(C=C1)C(=O)OCC2=CC(=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0721
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Siebolside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Siebolside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
siebolside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
908150-14-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
908150-14-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL496072
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL496072
Role
alias
Source
itcmdb_public
Preferred
No
Name
[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
908150-14-1CHEMBL496072[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043988
Npass
NPC87976
Tcmid
37451
Pub Chem
16083169
Tcmbank
TCMBANKIN019168
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-8-11(6-7-13(14)22)10-27-19(26)12-4-2-1-3-5-12/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1
Mol Wt
406.3870000000001
Smiles
C1=CC=C(C=C1)C(=O)OCC2=CC(=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O
Mol Log P
-0.07210000000000033
In Ch Ikey
VUIFKSAQRHGZDL-BFMVXSJESA-N
Num Hdonors
5
Drug Likeness
0.416
Num Hacceptors
9
Isomeric Smiles
C1=CC=C(C=C1)C(=O)OCC2=CC(=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
C1=CC=C(C=C1)C(=O)OCC2=CC(=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
CHEMBL496072[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate908150-14-1
Molecular Weight
406.4 g/mol
Molecular Formula
C20H22O9
Molecular Formula
C20H22O9
Num Rotatable Bonds
6