Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15715
- Core Entity Id
- 20635
- Source Entity Count
- 1
- Preferred Name
- Cyclic peptide
- Name En
- Pubchem Id
- 5458539
- Smiles Canonical
- C(C1C(=O)NC(C(=O)N1)COC(=C[N+]#N)[O-])OC(=C[N+]#N)[O-]
- Molecular Formula
- C10H10N6O6
- Molecular Weight
- 310.2260
- Inchikey
- KVSFAGBSJZTVGX-JOTJMYPPSA-N
- Inchi
- InChI=1S/C10H10N6O6/c11-13-1-7(17)21-3-5-9(19)16-6(10(20)15-5)4-22-8(18)2-14-12/h1-2,5-6H,3-4H2,(H2-2,15,16,17,18,19,20)/b7-1-,8-2+
- Isomeric Smiles
- C(C1C(=O)NC(C(=O)N1)CO/C(=C\[N+]#N)/[O-])O/C(=C/[N+]#N)/[O-]
- Cas Id
- Ob Score
- Mol Logp
- -2.9726
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclic Peptide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cyclic Peptide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cyclic peptide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclic peptide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cyclic peptide
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022107
Tcmid
24966
Sym Map
SMIT02363
Tcm Id
5322
Pub Chem
5458539
Tcmbank
TCMBANKIN017391
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H10N6O6/c11-13-1-7(17)21-3-5-9(19)16-6(10(20)15-5)4-22-8(18)2-14-12/h1-2,5-6H,3-4H2,(H2-2,15,16,17,18,19,20)/b7-1-,8-2+
Mol Wt
310.226
Smiles
C(C1C(=O)NC(C(=O)N1)COC(=C[N+]#N)[O-])OC(=C[N+]#N)[O-]
Mol Log P
-2.972639999999998
Version
v1,v2
In Ch Ikey
KVSFAGBSJZTVGX-JOTJMYPPSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.385
Num Hacceptors
8
Isomeric Smiles
C(C1C(=O)NC(C(=O)N1)CO/C(=C\[N+]#N)/[O-])O/C(=C/[N+]#N)/[O-]
Canonical Smiles
C(C1C(=O)NC(C(=O)N1)COC(=C[N+]#N)[O-])OC(=C[N+]#N)[O-]
Molecular Formula
C10H10N6O6
Num Rotatable Bonds
6