Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10976
- Core Entity Id
- 15365
- Source Entity Count
- 1
- Preferred Name
- Anticancer alkaloid pmv70p691-050
- Name En
- Pubchem Id
- 10538510
- Smiles Canonical
- COC1=C2C(=NC3=CC=CC=C31)C4=CC=CC=C4N2
- Molecular Formula
- C16H12N2O
- Molecular Weight
- 248.2850
- Inchikey
- FLZBCBQISATKGV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12N2O/c1-19-16-11-7-3-5-9-13(11)17-14-10-6-2-4-8-12(10)18-15(14)16/h2-9,18H,1H3
- Isomeric Smiles
- COC1=C2C(=NC3=CC=CC=C31)C4=CC=CC=C4N2
- Cas Id
- Ob Score
- Mol Logp
- 3.8779
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anticancer Alkaloid PMV70P691-050
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Anticancer Alkaloid PMV70P691-050
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Anticancer alkaloid pmv70p691-050
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anticancer alkaloid pmv70p691-050
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
黄花稔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA REN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Acute Sida
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
11-methoxyquindoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-methoxyquindoline
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9389610
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL9389610
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9389613
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9389613
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄花稔HUANG HUA RENAcute Sida11-methoxyquindolineSCHEMBL9389610SCHEMBL9389613
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016308
Npass
NPC42295
Tcmid
1380
Pub Chem
10538510
Tcmbank
TCMBANKIN041046
Etcm Ingredient
Anticancer Alkaloid PMV70P691-050
Itcmdb Generated
ITX-INGREDIENT-CC5F460DCA8E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H12N2O/c1-19-16-11-7-3-5-9-13(11)17-14-10-6-2-4-8-12(10)18-15(14)16/h2-9,18H,1H3
Mol Wt
248.285
Mol Log P
3.877900000000002
In Ch Ikey
FLZBCBQISATKGV-UHFFFAOYSA-N
Tcm Name
黄花稔
Tcm Name2
HUANG HUA REN
Mol2 Path
/TCM_database/2007_3d_all/01380.mol2
Reference
5038
Num Hdonors
1
Tcm Name En
Acute Sida
Drug Likeness
0.555
Num Hacceptors
2
Isomeric Smiles
COC1=C2C(=NC3=CC=CC=C31)C4=CC=CC=C4N2
Canonical Smiles
COC1=C2C(=NC3=CC=CC=C31)C4=CC=CC=C4N2
Herb Alias Names
11-methoxyquindolineSCHEMBL9389610SCHEMBL9389613
Molecular Weight
248.090
Molecular Formula
C16H12N2O
Molecular Formula
C16H12N2O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.582
Quantitative Estimate Of Drug Likeness（Qed）
0.555