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: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7568
- Core Entity Id
- 11595
- Source Entity Count
- 1
- Preferred Name
- 6-demethyldesoline
- Name En
- Pubchem Id
- 100965327
- Smiles Canonical
- C1([H])([H])[C@]([H])(O[H])[C@]2([C@]([H])(N(C([H])([H])C([H])([H])[H])C3([H])[H])[C@@](O[H])([C@]4(O[H])[C@@]([H])([C@@]([H])(OC([H])([H])[H])[C@@]([H])([C@@]([H])(C4([H])[H])OC([H])([H])[H])C5([H])[ H])[C@]25[H])[C@@]6([H])O[H])[C@@]6([H])[C@@]3(C([H])([H])OC([H])([H])[H])C1([H])[H]
- Molecular Formula
- C24H39NO7
- Molecular Weight
- 453.5760
- Inchikey
- AQKQFWHADWQRGC-FCXNFKKQSA-N
- Inchi
- InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)32-4)24(29,20(23)25)19(27)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,21+,22-,23+,24-/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)O)O)COC
- Cas Id
- Ob Score
- 51.8716
- Mol Logp
- -0.3831
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Demethyldesoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-Demethyldesoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-Demethyldesoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-demethyldesoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-demethyldesoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
紫花高乌头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI HUA GAO WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Purpleflower High Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
紫花高乌头ZI HUA GAO WU TOUPurpleflower High Monkshood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012310
Tcmid
30853
Tcmsp
MOL002415
Sym Map
SMIT04658SMIT19160
Pub Chem
100965327
Tcmbank
TCMBANKIN003697
Etcm Ingredient
6-Demethyldesoline
Itcmdb Generated
ITX-INGREDIENT-A434DEF225ABITX-INGREDIENT-E98AA70315DA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)32-4)24(29,20(23)25)19(27)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,21+,22-,23+,24-/m1/s1
Mol Wt
453.5760000000002
Smiles
C1([H])([H])[C@]([H])(O[H])[C@]2([C@]([H])(N(C([H])([H])C([H])([H])[H])C3([H])[H])[C@@](O[H])([C@]4(O[H])[C@@]([H])([C@@]([H])(OC([H])([H])[H])[C@@]([H])([C@@]([H])(C4([H])[H])OC([H])([H])[H])C5([H])[
H])[C@]25[H])[C@@]6([H])O[H])[C@@]6([H])[C@@]3(C([H])([H])OC([H])([H])[H])C1([H])[H]
Mol Log P
-0.3830999999999973
Version
v1,v2
In Ch Ikey
AQKQFWHADWQRGC-FCXNFKKQSA-N
Ob Score
51.871642551.872
Suppress
1
Tcm Name
紫花高乌头
Tcm Name2
ZI HUA GAO WU TOU
Mol2 Path
/TCM_database/2003_3d_all/2130.mol2
Reference
689
Num Hdonors
4
Tcm Name En
Purpleflower High Monkshood
Drug Likeness
0.446
Num Hacceptors
8
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)O)O)COC
Molecule Weight
453.64
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)O)O)COC
Molecular Weight
453.270
Molecular Formula
C24H39NO7
Molecular Formula
C24H39NO7
Molecular Formula
C24H39NO7
Num Rotatable Bonds
5
Link Ingredient Id
4658.0
Fda Maximum Daily Dose (Fdamdd)
0.081
Quantitative Estimate Of Drug Likeness（Qed）
0.446