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
- 17845
- Core Entity Id
- 23008
- Source Entity Count
- 1
- Preferred Name
- Echinine
- Name En
- Pubchem Id
- 101710312
- Smiles Canonical
- CC(=CCC1=CC(=C2C(=C1)C(=C(N2)C(C)(C)C=C)CC(C(=O)O)N)CC=C(C)C)C
- Molecular Formula
- C26H36N2O2
- Molecular Weight
- 408.5860
- Inchikey
- VBZLLOLNYLTSMW-QFIPXVFZSA-N
- Inchi
- InChI=1S/C26H36N2O2/c1-8-26(6,7)24-21(15-22(27)25(29)30)20-14-18(11-9-16(2)3)13-19(23(20)28-24)12-10-17(4)5/h8-10,13-14,22,28H,1,11-12,15,27H2,2-7H3,(H,29,30)/t22-/m0/s1
- Isomeric Smiles
- CC(=CCC1=CC(=C2C(=C1)C(=C(N2)C(C)(C)C=C)C[C@@H](C(=O)O)N)CC=C(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.6033
- Num H Donors
- 3
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Echinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Echinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
echinine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024800
Tcmid
30935
Pub Chem
101710312
Tcmbank
TCMBANKIN041450
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H36N2O2/c1-8-26(6,7)24-21(15-22(27)25(29)30)20-14-18(11-9-16(2)3)13-19(23(20)28-24)12-10-17(4)5/h8-10,13-14,22,28H,1,11-12,15,27H2,2-7H3,(H,29,30)/t22-/m0/s1
Mol Wt
408.5860000000002
Smiles
CC(=CCC1=CC(=C2C(=C1)C(=C(N2)C(C)(C)C=C)CC(C(=O)O)N)CC=C(C)C)C
Mol Log P
5.603300000000004
In Ch Ikey
VBZLLOLNYLTSMW-QFIPXVFZSA-N
Reference
6, 660
Num Hdonors
3
Drug Likeness
0.472
Num Hacceptors
2
Isomeric Smiles
CC(=CCC1=CC(=C2C(=C1)C(=C(N2)C(C)(C)C=C)C[C@@H](C(=O)O)N)CC=C(C)C)C
Canonical Smiles
CC(=CCC1=CC(=C2C(=C1)C(=C(N2)C(C)(C)C=C)CC(C(=O)O)N)CC=C(C)C)C
Molecular Weight
408.6 g/mol
Molecular Formula
C26H36N2O2
Molecular Formula
C26H36N2O2
Num Rotatable Bonds
9