Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24546
- Core Entity Id
- 30472
- Source Entity Count
- 1
- Preferred Name
- Liconosine a
- Name En
- Pubchem Id
- 102511303
- Smiles Canonical
- CC12CCC(C34C1CC(C3N=C2)C5(CC(C6CC4C5C6O)OC)O)OC
- Molecular Formula
- C21H31NO4
- Molecular Weight
- 361.4820
- Inchikey
- XJSOPBATEOQJSE-AKTDKUJDSA-N
- Inchi
- InChI=1S/C21H31NO4/c1-19-5-4-15(26-3)21-11-6-10-13(25-2)8-20(24,16(11)17(10)23)12(7-14(19)21)18(21)22-9-19/h9-18,23-24H,4-8H2,1-3H3/t10-,11-,12+,13+,14-,15+,16-,17+,18-,19+,20+,21-/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]([C@@]34[C@@H]1C[C@@H]([C@H]3N=C2)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC
- Cas Id
- 126621-43-0
- Ob Score
- Mol Logp
- 1.6536
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Liconosine A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Liconosine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Liconosine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
丽江乌头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LI JIANG WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Likiang Monkshood*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
丽江乌头LI JIANG WU TOULikiang Monkshood*
Cross References
Trusted external identifiers retained for this final record.
Cas
126621-43-0
Herb
HBIN033113
Npass
NPC295808
Tcmid
127754866
Tcm Id
3005
Pub Chem
102511303
Tcmbank
TCMBANKIN001331
Itcmdb Generated
ITX-INGREDIENT-1A4D24DF7BEE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H31NO4/c1-19-5-4-15(26-3)21-11-6-10-13(25-2)8-20(24,16(11)17(10)23)12(7-14(19)21)18(21)22-9-19/h9-18,23-24H,4-8H2,1-3H3/t10-,11-,12+,13+,14-,15+,16-,17+,18-,19+,20+,21-/m1/s1
Mol Wt
361.4820000000001
Cas Id
126621-43-0
Mol Log P
1.6536
In Ch Ikey
XJSOPBATEOQJSE-AKTDKUJDSA-N
Tcm Name
丽江乌头
Tcm Name2
LI JIANG WU TOU
Mol2 Path
/TCM_database/2007_3d_all/12781.mol2
Reference
660
Num Hdonors
2
Tcm Name En
Likiang Monkshood*
Drug Likeness
0.785
Num Hacceptors
5
Isomeric Smiles
C[C@@]12CC[C@@H]([C@@]34[C@@H]1C[C@@H]([C@H]3N=C2)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC
Canonical Smiles
CC12CCC(C34C1CC(C3N=C2)C5(CC(C6CC4C5C6O)OC)O)OC
Molecular Formula
C21H31NO4
Num Rotatable Bonds
2