Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22017
- Core Entity Id
- 27657
- Source Entity Count
- 1
- Preferred Name
- Ignavine
- Name En
- Pubchem Id
- 101603143
- Smiles Canonical
- CC12CN3C4C1C5(C3C6CC7CC5(C6(C4)C(C7=C)O)O)CC(C2O)OC(=O)C8=CC=CC=C8
- Molecular Formula
- C27H31NO5
- Molecular Weight
- 449.5470
- Inchikey
- FOIZZXKAYVIZQC-HBFXMWHYSA-N
- Inchi
- InChI=1S/C27H31NO5/c1-13-15-8-16-20-26-11-18(33-23(31)14-6-4-3-5-7-14)22(30)24(2)12-28(20)17(19(24)26)10-25(16,21(13)29)27(26,32)9-15/h3-7,15-22,29-30,32H,1,8-12H2,2H3/t15-,16?,17+,18+,19+,20?,21+,22-,24-,25?,26?,27-/m0/s1
- Isomeric Smiles
- C[C@]12CN3[C@H]4[C@H]1C5(C3C6C[C@H]7C[C@@]5(C6(C4)[C@@H](C7=C)O)O)C[C@H]([C@@H]2O)OC(=O)C8=CC=CC=C8
- Cas Id
- 1357-76-2
- Ob Score
- 84.0790
- Mol Logp
- 1.7436
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ignavine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ignavine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ignavine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ignavine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ignavine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
ignavine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
乌头(川乌)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1357-76-2
Role
alias
Source
HERB_v2
Preferred
No
Name
1357-76-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,9,15-Trihydroxyhetisan-2-yl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
3,9,15-Trihydroxyhetisan-2-yl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1MHZ5Y
Role
alias
Source
TCMBank
Preferred
No
Name
AC1MHZ5Y
Role
alias
Source
SymMap_v2
Preferred
No
Name
BRN 5655872
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 5655872
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:138829
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:138829
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90929115
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90929115
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hetisan-2,13,9,15-tetrol, 2-benzoate, (2-alpha,3-beta,15-beta)-
Role
alias
Source
TCMBank
Preferred
No
Name
Hetisan-2,13,9,15-tetrol, 2-benzoate, (2-alpha,3-beta,15-beta)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Ignavine
Role
alias
Source
TCMBank
Preferred
No
Name
Ignavine
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-74800
Role
alias
Source
TCMBank
Preferred
No
Name
LS-74800
Role
alias
Source
SymMap_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
乌头(川乌)WU TOUCommon Monkshood1357-76-23,9,15-Trihydroxyhetisan-2-yl benzoateAC1MHZ5YBRN 5655872CHEBI:138829DTXSID90929115Hetisan-2,13,9,15-tetrol, 2-benzoate, (2-alpha,3-beta,15-beta)-LS-74800
Cross References
Trusted external identifiers retained for this final record.
Cas
1357-76-2
Herb
HBIN029984
Tcmid
10960
Tcmsp
MOL002421
Sym Map
SMIT00156
Tcm Id
192713475
Pub Chem
10160314330353207144892978358493
Tcmbank
TCMBANKIN037862
Etcm Ingredient
ignavine
Itcmdb Generated
ITX-INGREDIENT-E3A985590D6D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H31NO5/c1-13-15-8-16-20-26-11-18(33-23(31)14-6-4-3-5-7-14)22(30)24(2)12-28(20)17(19(24)26)10-25(16,21(13)29)27(26,32)9-15/h3-7,15-22,29-30,32H,1,8-12H2,2H3/t15-,16?,17+,18+,19+,20?,21+,22-,24-,25?,26?,27-/m0/s1
Mol Wt
449.5470000000001
Cas Id
1357-76-2
Mol Log P
1.7436
Version
v1,v2
In Ch Ikey
FOIZZXKAYVIZQC-HBFXMWHYSA-N
Ob Score
84.07984.0794766984.079477
Suppress
0
Tcm Name
乌头(川乌)
Tcm Name2
WU TOU
Mol2 Path
/TCM_database/2007_3d_all/10962.mol2
Reference
660
Num Hdonors
3
Tcm Name En
Common Monkshood
Drug Likeness
0.471
Num Hacceptors
6
Isomeric Smiles
C[C@]12CN3[C@H]4[C@H]1C5(C3C6C[C@H]7C[C@@]5(C6(C4)[C@@H](C7=C)O)O)C[C@H]([C@@H]2O)OC(=O)C8=CC=CC=C8
Molecule Weight
449.59
Canonical Smiles
CC12CN3C4C1C5(C3C6CC7CC5(C6(C4)C(C7=C)O)O)CC(C2O)OC(=O)C8=CC=CC=C8
Herb Alias Names
DTXSID90929115CHEBI:1388291357-76-23,9,15-Trihydroxyhetisan-2-yl benzoate
Molecular Weight
449.220
Molecular Weight
449.54
Molecule Formula
C27H31NO5
Molecular Formula
C27H31NO5
Molecular Formula
C27H31NO5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.917
Quantitative Estimate Of Drug Likeness（Qed）
0.471