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
- 11562
- Core Entity Id
- 16019
- Source Entity Count
- 1
- Preferred Name
- Arundacine
- Name En
- Pubchem Id
- 12018181
- Smiles Canonical
- CC(=O)N(C)CCC1=CN(C2=CC=CC=C21)C3=C(C=CC4=C3C(=CN4)CCN(C)C)O
- Molecular Formula
- C25H30N4O2
- Molecular Weight
- 418.5410
- Inchikey
- LJMCWVGWPLWEQP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H30N4O2/c1-17(30)28(4)14-12-19-16-29(22-8-6-5-7-20(19)22)25-23(31)10-9-21-24(25)18(15-26-21)11-13-27(2)3/h5-10,15-16,26,31H,11-14H2,1-4H3
- Isomeric Smiles
- CC(=O)N(C)CCC1=CN(C2=CC=CC=C21)C3=C(C=CC4=C3C(=CN4)CCN(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.9423
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arundacine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arundacine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
arundacine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017003
Npass
NPC85685
Tcmid
37307
Pub Chem
12018181
Tcmbank
TCMBANKIN017475
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H30N4O2/c1-17(30)28(4)14-12-19-16-29(22-8-6-5-7-20(19)22)25-23(31)10-9-21-24(25)18(15-26-21)11-13-27(2)3/h5-10,15-16,26,31H,11-14H2,1-4H3
Mol Wt
418.5410000000002
Smiles
CC(=O)N(C)CCC1=CN(C2=CC=CC=C21)C3=C(C=CC4=C3C(=CN4)CCN(C)C)O
Mol Log P
3.942300000000003
In Ch Ikey
LJMCWVGWPLWEQP-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.478
Num Hacceptors
4
Isomeric Smiles
CC(=O)N(C)CCC1=CN(C2=CC=CC=C21)C3=C(C=CC4=C3C(=CN4)CCN(C)C)O
Canonical Smiles
CC(=O)N(C)CCC1=CN(C2=CC=CC=C21)C3=C(C=CC4=C3C(=CN4)CCN(C)C)O
Molecular Weight
418.5 g/mol
Molecular Formula
C25H30N4O2
Molecular Formula
C25H30N4O2
Num Rotatable Bonds
7