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
- 22420
- Core Entity Id
- 28106
- Source Entity Count
- 1
- Preferred Name
- Isoboldine-beta-n-oxide
- Name En
- Pubchem Id
- 163184385
- Smiles Canonical
- C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)O)OC)[O-]
- Molecular Formula
- C19H21NO5
- Molecular Weight
- 343.3790
- Inchikey
- MMMBWFLXCHRYGD-SZQRVLIRSA-N
- Inchi
- InChI=1S/C19H21NO5/c1-20(23)5-4-10-8-16(25-3)19(22)18-12-9-15(24-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-,20?/m0/s1
- Isomeric Smiles
- C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)O)OC)[O-]
- Cas Id
- Ob Score
- Mol Logp
- 2.8797
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoboldine-beta-n-oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoboldine-beta-n-oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoboldine beta-N-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoboldine beta-N-oxide
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Isoboldine beta-N-oxide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030493
Npass
NPC170023
Tcmid
11254
Pub Chem
163184385
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H21NO5/c1-20(23)5-4-10-8-16(25-3)19(22)18-12-9-15(24-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-,20?/m0/s1
Mol Wt
343.3790000000001
Mol Log P
2.879700000000002
In Ch Ikey
MMMBWFLXCHRYGD-SZQRVLIRSA-N
Num Hdonors
2
Drug Likeness
0.647
Num Hacceptors
5
Isomeric Smiles
C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)O)OC)[O-]
Canonical Smiles
C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)O)OC)[O-]
Herb Alias Names
Isoboldine beta-N-oxide
Molecular Formula
C19H21NO5
Num Rotatable Bonds
2