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
- 28578
- Core Entity Id
- 34950
- Source Entity Count
- 1
- Preferred Name
- Ophidine
- Name En
- Pubchem Id
- 90658938
- Smiles Canonical
- CN1C=C(N=C1)CC(C(=O)[O-])NC(=O)CC[NH3+]
- Molecular Formula
- C10H16N4O3
- Molecular Weight
- 240.2630
- Inchikey
- SLRNWACWRVGMKD-QMMMGPOBSA-N
- Inchi
- InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
- Isomeric Smiles
- CN1C=C(N=C1)C[C@@H](C(=O)[O-])NC(=O)CC[NH3+]
- Cas Id
- Ob Score
- Mol Logp
- -3.1707
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ophidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ophidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ophidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
L-balenine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-balenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q59982828
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q59982828
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-alanyl-Ntau-methyl histidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-alanyl-Ntau-methyl histidine
Role
alias
Source
HERB_v2
Preferred
No
Name
cetasine
Role
alias
Source
HERB_v2
Preferred
No
Name
cetasine
Role
alias
Source
itcmdb_public
Preferred
No
Name
isoanserine
Role
alias
Source
HERB_v2
Preferred
No
Name
isoanserine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
L-balenineQ59982828beta-alanyl-Ntau-methyl histidinecetasineisoanserine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038184
Tcmid
23760
Pub Chem
90658938
Tcmbank
TCMBANKIN036036
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
Mol Wt
240.263
Smiles
CN1C=C(N=C1)CC(C(=O)[O-])NC(=O)CC[NH3+]
Mol Log P
-3.170699999999997
In Ch Ikey
SLRNWACWRVGMKD-QMMMGPOBSA-N
Num Hdonors
2
Drug Likeness
0.545
Num Hacceptors
5
Isomeric Smiles
CN1C=C(N=C1)C[C@@H](C(=O)[O-])NC(=O)CC[NH3+]
Canonical Smiles
CN1C=C(N=C1)CC(C(=O)[O-])NC(=O)CC[NH3+]
Herb Alias Names
L-baleninecetasineisoanserinebeta-alanyl-Ntau-methyl histidineQ59982828
Molecular Weight
240.26 g/mol
Molecular Formula
C10H16N4O3
Molecular Formula
C10H16N4O3
Num Rotatable Bonds
6