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
- 31501
- Core Entity Id
- 38202
- Source Entity Count
- 1
- Preferred Name
- R -2-hydroxy-2-phenylethyl glucosinolate
- Name En
- Pubchem Id
- 46173883
- Smiles Canonical
- C1=CC=C(C=C1)C(CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O)O
- Molecular Formula
- C15H21NO10S2
- Molecular Weight
- 439.4640
- Inchikey
- GAPDDBFHNYHZIS-LNUNAXHXSA-N
- Inchi
- InChI=1S/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)/t9?,10-,12-,13+,14-,15+/m1/s1
- Isomeric Smiles
- C1=CC=C(C=C1)C(CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.2239
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
R -2-hydroxy-2-phenylethyl glucosinolate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
R -2-hydroxy-2-phenylethyl glucosinolate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
R – 2-hydroxy-2-phenylethyl glucosinolate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2(R)-Hydroxy-2-phenylethyl glucosinolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(R)-Hydroxy-2-phenylethyl glucosinolate
Role
alias
Source
HERB_v2
Preferred
No
Name
C17274
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17274
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81001
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81001
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucobarbarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucobarbarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27154964
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27154964
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
R – 2-hydroxy-2-phenylethyl glucosinolate2(R)-Hydroxy-2-phenylethyl glucosinolateC17274CHEBI:81001GlucobarbarinQ27154964
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041808
Tcmid
37823
Pub Chem
46173883
Tcmbank
TCMBANKIN029500
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)/t9?,10-,12-,13+,14-,15+/m1/s1
Mol Wt
439.4640000000001
Smiles
C1=CC=C(C=C1)C(CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O)O
Mol Log P
-1.2239
In Ch Ikey
GAPDDBFHNYHZIS-LNUNAXHXSA-N
Num Hdonors
6
Drug Likeness
0.129
Num Hacceptors
11
Isomeric Smiles
C1=CC=C(C=C1)C(CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Canonical Smiles
C1=CC=C(C=C1)C(CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O)O
Herb Alias Names
GlucobarbarinCHEBI:810012(R)-Hydroxy-2-phenylethyl glucosinolateC17274Q27154964
Molecular Formula
C15H21NO10S2
Molecular Formula
C15H21NO10S2
Num Rotatable Bonds
7