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: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16854
- Core Entity Id
- 21903
- Source Entity Count
- 1
- Preferred Name
- Detetrahydroconidendrin b
- Name En
- Pubchem Id
- 11079065
- Smiles Canonical
- COC1=C(C=C(C=C1)C2=C3C(=CC4=C2COC4=O)C=CC(=C3OC)O)OC
- Molecular Formula
- C21H18O6
- Molecular Weight
- 366.3690
- Inchikey
- HVHABCOASJFMNA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H18O6/c1-24-16-7-5-12(9-17(16)25-2)18-14-10-27-21(23)13(14)8-11-4-6-15(22)20(26-3)19(11)18/h4-9,22H,10H2,1-3H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=C3C(=CC4=C2COC4=O)C=CC(=C3OC)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.9086
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Detetrahydroconidendrin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Detetrahydroconidendrin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Detetrahydroconidendrin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Detetrahydroconidendrin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
单叶蔓荆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAN YE MAN JING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Simpleleaf Shrub Chastetree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL478790
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL478790
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
单叶蔓荆DAN YE MAN JINGSimpleleaf Shrub ChastetreeCHEMBL478790
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023503
Npass
NPC20619
Tcmid
5279
Pub Chem
11079065
Tcmbank
TCMBANKIN050407
Etcm Ingredient
Detetrahydroconidendrin B
Itcmdb Generated
ITX-INGREDIENT-D164DEDCC01D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H18O6/c1-24-16-7-5-12(9-17(16)25-2)18-14-10-27-21(23)13(14)8-11-4-6-15(22)20(26-3)19(11)18/h4-9,22H,10H2,1-3H3
Mol Wt
366.3690000000001
Mol Log P
3.908600000000003
In Ch Ikey
HVHABCOASJFMNA-UHFFFAOYSA-N
Tcm Name
单叶蔓荆
Tcm Name2
DAN YE MAN JING
Mol2 Path
/TCM_database/2007_3d_all/05280.mol2
Reference
3052
Num Hdonors
1
Tcm Name En
Simpleleaf Shrub Chastetree
Drug Likeness
0.706
Num Hacceptors
6
Isomeric Smiles
COC1=C(C=C(C=C1)C2=C3C(=CC4=C2COC4=O)C=CC(=C3OC)O)OC
Canonical Smiles
COC1=C(C=C(C=C1)C2=C3C(=CC4=C2COC4=O)C=CC(=C3OC)O)OC
Herb Alias Names
CHEMBL478790
Molecular Weight
366.110
Molecular Formula
C21H18O6
Molecular Formula
C21H18O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.445
Quantitative Estimate Of Drug Likeness（Qed）
0.545