Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8969
- Core Entity Id
- 13136
- Source Entity Count
- 1
- Preferred Name
- 8-oxocoptisine
- Name En
- Pubchem Id
- 5245667
- Smiles Canonical
- C1CN2C(=CC3=C(C2=O)C4=C(C=C3)OCO4)C5=CC6=C(C=C51)OCO6
- Molecular Formula
- C19H13NO5
- Molecular Weight
- 335.3150
- Inchikey
- UCAFJBSQKXVPDX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H13NO5/c21-19-17-11(1-2-14-18(17)25-9-22-14)5-13-12-7-16-15(23-8-24-16)6-10(12)3-4-20(13)19/h1-2,5-7H,3-4,8-9H2
- Isomeric Smiles
- C1CN2C(=CC3=C(C2=O)C4=C(C=C3)OCO4)C5=CC6=C(C=C51)OCO6
- Cas Id
- Ob Score
- Mol Logp
- 2.6820
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-Oxocoptisine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
8-Oxocoptisine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-Oxocoptisine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-oxocoptisine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
8-oxocoptisine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白屈菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI QU CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Greater Celandine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
19716-61-1
Role
alias
Source
HERB_v2
Preferred
No
Name
19716-61-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaen-14-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaen-14-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Oxycoptisine
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Oxycoptisine
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760162
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760162
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50131223
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50131223
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3612189
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3612189
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901317158
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901317158
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8346
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8346
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16168521
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16168521
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白屈菜BAI QU CAIGreater Celandine19716-61-15,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaen-14-one8-OxycoptisineAKOS040760162BDBM50131223CHEMBL3612189DTXSID901317158HY-N8346SCHEMBL16168521
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013873
Npass
NPC83511
Tcmid
16291
Sym Map
SMIT17029
Pub Chem
5245667
Tcmbank
TCMBANKIN048739
Etcm Ingredient
8-Oxocoptisine
Itcmdb Generated
ITX-INGREDIENT-C67ECA4CC0C8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H13NO5/c21-19-17-11(1-2-14-18(17)25-9-22-14)5-13-12-7-16-15(23-8-24-16)6-10(12)3-4-20(13)19/h1-2,5-7H,3-4,8-9H2
Mol Wt
335.3150000000001
Mol Log P
2.682
Version
v1,v2
In Ch Ikey
UCAFJBSQKXVPDX-UHFFFAOYSA-N
Suppress
0
Tcm Name
白屈菜
Tcm Name2
BAI QU CAI
Mol2 Path
/TCM_database/2007_3d_all/16302.mol2
Reference
2901
Num Hdonors
0
Tcm Name En
Greater Celandine
Drug Likeness
0.632
Num Hacceptors
6
Isomeric Smiles
C1CN2C(=CC3=C(C2=O)C4=C(C=C3)OCO4)C5=CC6=C(C=C51)OCO6
Canonical Smiles
C1CN2C(=CC3=C(C2=O)C4=C(C=C3)OCO4)C5=CC6=C(C=C51)OCO6
Herb Alias Names
19716-61-18-OxycoptisineCHEMBL36121895,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaen-14-oneSCHEMBL16168521DTXSID901317158HY-N8346BDBM50131223AKOS040760162
Molecular Weight
334.070
Molecular Weight
335.3 g/mol
Molecular Formula
C19H12NO5+
Molecular Formula
C19H13NO5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.945
Quantitative Estimate Of Drug Likeness（Qed）
0.304