Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15809
- Core Entity Id
- 20741
- Source Entity Count
- 1
- Preferred Name
- Cyclo-(d-seryl-l-tyrosyl)
- Name En
- Pubchem Id
- 3082196
- Smiles Canonical
- C1=CC(=CC=C1CC2C(=O)NC(C(=O)N2)CO)O
- Molecular Formula
- C12H14N2O4
- Molecular Weight
- 250.2540
- Inchikey
- CHYMARRIVIIBNV-YHMJZVADSA-N
- Inchi
- InChI=1S/C12H14N2O4/c15-6-10-12(18)13-9(11(17)14-10)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6H2,(H,13,18)(H,14,17)/t9-,10?/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1C[C@@H]2C(=O)NC(C(=O)N2)CO)O
- Cas Id
- Ob Score
- Mol Logp
- -1.0898
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclo-(d-seryl-l-tyrosyl)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclo-(d-seryl-l-tyrosyl)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cyclo-(d-seryl-l-tyrosyl)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6R)-3-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R)-3-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229091
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229091
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6R)-3-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dioneCHEBI:229091
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022206
Tcmid
4534
Pub Chem
30821966325010
Tcmbank
TCMBANKIN045409
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H14N2O4/c15-6-10-12(18)13-9(11(17)14-10)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6H2,(H,13,18)(H,14,17)/t9-,10?/m1/s1
Mol Wt
250.254
Smiles
C1=CC(=CC=C1CC2C(=O)NC(C(=O)N2)CO)O
Mol Log P
-1.089800000000001
In Ch Ikey
CHYMARRIVIIBNV-YHMJZVADSA-N
Mol2 Path
/TCM_database/2007_3d_all/04535.mol2
Reference
110
Num Hdonors
4
Drug Likeness
0.548
Num Hacceptors
4
Isomeric Smiles
C1=CC(=CC=C1C[C@@H]2C(=O)NC(C(=O)N2)CO)O
Canonical Smiles
C1=CC(=CC=C1CC2C(=O)NC(C(=O)N2)CO)O
Herb Alias Names
CHEBI:229091(6R)-3-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
Molecular Weight
250.25 g/mol
Molecular Formula
C12H14N2O4
Molecular Formula
C12H14N2O4
Num Rotatable Bonds
3