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: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28807
- Core Entity Id
- 35206
- Source Entity Count
- 1
- Preferred Name
- Oxopurpureine
- Name En
- Pubchem Id
- 284998
- Smiles Canonical
- COC1=C(C=C2C(=C1)C3=C(C(=C(C4=C3C(=NC=C4)C2=O)OC)OC)OC)OC
- Molecular Formula
- C21H19NO6
- Molecular Weight
- 381.3840
- Inchikey
- AZTLZBDEFBJZQG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H19NO6/c1-24-13-8-11-12(9-14(13)25-2)18(23)17-15-10(6-7-22-17)19(26-3)21(28-5)20(27-4)16(11)15/h6-9H,1-5H3
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C3=C(C(=C(C4=C3C(=NC=C4)C2=O)OC)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.4892
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oxopurpureine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxopurpureine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Oxopurpureine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oxopurpureine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
小果唐松草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO GUO TANG SONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Smallfruit Meadowrue
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2,3,9,10-pentamethoxy-7h-dibenzo[de,g]quinolin-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3,9,10-pentamethoxy-7h-dibenzo[de,g]quinolin-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
32845-27-5
Role
alias
Source
HERB_v2
Preferred
No
Name
32845-27-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5,14,15,16-pentamethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5,14,15,16-pentamethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2220I24
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2220I24
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000574936
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000574936
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 141544
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-141544
Role
alias
Source
itcmdb_public
Preferred
No
Name
QMU2D8YT5P
Role
alias
Source
itcmdb_public
Preferred
No
Name
QMU2D8YT5P
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000156318
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000156318
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
小果唐松草XIAO GUO TANG SONG CAOSmallfruit Meadowrue1,2,3,9,10-pentamethoxy-7h-dibenzo[de,g]quinolin-7-one32845-27-54,5,14,15,16-pentamethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-oneHMS2220I24MLS000574936NSC 141544NSC-141544QMU2D8YT5PSMR000156318
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038460
Npass
NPC90875
Tcmid
16403
Tcm Id
20510
Pub Chem
284998
Tcmbank
TCMBANKIN044811
Etcm Ingredient
Oxopurpureine
Itcmdb Generated
ITX-INGREDIENT-6A8461E42BF0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H19NO6/c1-24-13-8-11-12(9-14(13)25-2)18(23)17-15-10(6-7-22-17)19(26-3)21(28-5)20(27-4)16(11)15/h6-9H,1-5H3
Mol Wt
381.3840000000002
Mol Log P
3.489200000000002
In Ch Ikey
AZTLZBDEFBJZQG-UHFFFAOYSA-N
Tcm Name
小果唐松草
Tcm Name2
XIAO GUO TANG SONG CAO
Mol2 Path
/TCM_database/2007_3d_all/16414.mol2
Reference
2822, 5508
Num Hdonors
0
Tcm Name En
Smallfruit Meadowrue
Drug Likeness
0.524
Num Hacceptors
7
Isomeric Smiles
COC1=C(C=C2C(=C1)C3=C(C(=C(C4=C3C(=NC=C4)C2=O)OC)OC)OC)OC
Canonical Smiles
COC1=C(C=C2C(=C1)C3=C(C(=C(C4=C3C(=NC=C4)C2=O)OC)OC)OC)OC
Herb Alias Names
32845-27-5MLS000574936NSC 141544NSC-1415444,5,14,15,16-pentamethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-oneSMR0001563181,2,3,9,10-pentamethoxy-7h-dibenzo[de,g]quinolin-7-oneHMS2220I24QMU2D8YT5P
Molecular Weight
381.120
Molecular Weight
381.4 g/mol
Molecular Formula
C21H19NO6
Molecular Formula
C21H19NO6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.074
Quantitative Estimate Of Drug Likeness（Qed）
0.524