Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11563
- Core Entity Id
- 16020
- Source Entity Count
- 1
- Preferred Name
- Arundamine
- Name En
- Pubchem Id
- 12043482
- Smiles Canonical
- CNCCC1=CN(C2=CC=CC=C21)C3=C(C=CC4=C3C(=CN4)CCN(C)C)O
- Molecular Formula
- C23H28N4O
- Molecular Weight
- 376.5040
- Inchikey
- MVAOYGGYTIEJRK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H28N4O/c1-24-12-10-17-15-27(20-7-5-4-6-18(17)20)23-21(28)9-8-19-22(23)16(14-25-19)11-13-26(2)3/h4-9,14-15,24-25,28H,10-13H2,1-3H3
- Isomeric Smiles
- CNCCC1=CN(C2=CC=CC=C21)C3=C(C=CC4=C3C(=CN4)CCN(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.6834
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arundamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arundamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
arundamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
475977-53-8
Role
alias
Source
HERB_v2
Preferred
No
Name
475977-53-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0891860
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0891860
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-61231
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-61231
Role
alias
Source
itcmdb_public
Preferred
No
Name
G89285
Role
alias
Source
HERB_v2
Preferred
No
Name
G89285
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12117
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12117
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
475977-53-8CS-0891860DA-61231G89285HY-N12117
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017004
Npass
NPC20605
Tcmid
37308
Pub Chem
12043482
Tcmbank
TCMBANKIN029838
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H28N4O/c1-24-12-10-17-15-27(20-7-5-4-6-18(17)20)23-21(28)9-8-19-22(23)16(14-25-19)11-13-26(2)3/h4-9,14-15,24-25,28H,10-13H2,1-3H3
Mol Wt
376.5040000000001
Smiles
CNCCC1=CN(C2=CC=CC=C21)C3=C(C=CC4=C3C(=CN4)CCN(C)C)O
Mol Log P
3.683400000000003
In Ch Ikey
MVAOYGGYTIEJRK-UHFFFAOYSA-N
Num Hdonors
3
Drug Likeness
0.461
Num Hacceptors
4
Isomeric Smiles
CNCCC1=CN(C2=CC=CC=C21)C3=C(C=CC4=C3C(=CN4)CCN(C)C)O
Canonical Smiles
CNCCC1=CN(C2=CC=CC=C21)C3=C(C=CC4=C3C(=CN4)CCN(C)C)O
Herb Alias Names
475977-53-8HY-N12117DA-61231CS-0891860G89285
Molecular Weight
376.5 g/mol
Molecular Formula
C23H28N4O
Molecular Formula
C23H28N4O
Num Rotatable Bonds
7