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
- 36306
- Core Entity Id
- 43548
- Source Entity Count
- 1
- Preferred Name
- Variegatine
- Name En
- Pubchem Id
- 73804020
- Smiles Canonical
- CC12CC(=O)CC34C1C(=O)CC56C3CC(CC5C4N(C2)C)C(=C)C6
- Molecular Formula
- C21H27NO2
- Molecular Weight
- 325.4520
- Inchikey
- XSVCVUWEQFJJRW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H27NO2/c1-11-6-20-9-15(24)17-19(2)7-13(23)8-21(17)16(20)5-12(11)4-14(20)18(21)22(3)10-19/h12,14,16-18H,1,4-10H2,2-3H3
- Isomeric Smiles
- CC12CC(=O)CC34C1C(=O)CC56C3CC(CC5C4N(C2)C)C(=C)C6
- Cas Id
- Ob Score
- Mol Logp
- 2.8473
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Variegatine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Variegatine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Variegatine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
斑花乌头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAN HUA WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manchurian Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
斑花乌头BAN HUA WU TOUManchurian Monkshood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047756
Npass
NPC191263
Tcmid
22332
Pub Chem
73804020
Tcmbank
TCMBANKIN046868
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H27NO2/c1-11-6-20-9-15(24)17-19(2)7-13(23)8-21(17)16(20)5-12(11)4-14(20)18(21)22(3)10-19/h12,14,16-18H,1,4-10H2,2-3H3
Mol Wt
325.4520000000001
Mol Log P
2.847300000000001
In Ch Ikey
XSVCVUWEQFJJRW-UHFFFAOYSA-N
Tcm Name
斑花乌头
Tcm Name2
BAN HUA WU TOU
Mol2 Path
/TCM_database/2007_3d_all/22348.mol2
Reference
5270
Num Hdonors
0
Tcm Name En
Manchurian Monkshood
Drug Likeness
0.643
Num Hacceptors
3
Isomeric Smiles
CC12CC(=O)CC34C1C(=O)CC56C3CC(CC5C4N(C2)C)C(=C)C6
Canonical Smiles
CC12CC(=O)CC34C1C(=O)CC56C3CC(CC5C4N(C2)C)C(=C)C6
Molecular Weight
325.4 g/mol
Molecular Formula
C21H27NO2
Num Rotatable Bonds
0