Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34521
- Core Entity Id
- 41565
- Source Entity Count
- 1
- Preferred Name
- Taraxacine a
- Name En
- Pubchem Id
- 10976451
- Smiles Canonical
- COC1=NC=CC2=C1NC3=CC=CC=C23
- Molecular Formula
- C12H10N2O
- Molecular Weight
- 198.2250
- Inchikey
- RQLKZZBMSWQOQJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H10N2O/c1-15-12-11-9(6-7-13-12)8-4-2-3-5-10(8)14-11/h2-7,14H,1H3
- Isomeric Smiles
- COC1=NC=CC2=C1NC3=CC=CC=C23
- Cas Id
- Ob Score
- Mol Logp
- 2.7247
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Taraxacine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taraxacine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Taraxacine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
taraxacine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Methoxy-9h-pyrido[3,4-b]indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methoxy-9h-pyrido[3,4-b]indole
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methoxy-beta-carboline
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methoxy-beta-carboline
Role
alias
Source
HERB_v2
Preferred
No
Name
30151-92-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
30151-92-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5275026
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5275026
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-345824
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-345824
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL23319492
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL23319492
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Methoxy-9h-pyrido[3,4-b]indole1-methoxy-beta-carboline30151-92-9CHEMBL5275026DB-345824SCHEMBL23319492
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045519
Npass
NPC278922
Tcmid
20676
Pub Chem
10976451
Tcmbank
TCMBANKIN040549
Etcm Ingredient
Taraxacine A
Itcmdb Generated
ITX-INGREDIENT-848F9218D2CD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H10N2O/c1-15-12-11-9(6-7-13-12)8-4-2-3-5-10(8)14-11/h2-7,14H,1H3
Mol Wt
198.225
Smiles
COC1=NC=CC2=C1NC3=CC=CC=C23
Mol Log P
2.7247
In Ch Ikey
RQLKZZBMSWQOQJ-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/20692.mol2
Reference
4345
Num Hdonors
1
Drug Likeness
0.652
Num Hacceptors
2
Isomeric Smiles
COC1=NC=CC2=C1NC3=CC=CC=C23
Canonical Smiles
COC1=NC=CC2=C1NC3=CC=CC=C23
Herb Alias Names
1-Methoxy-9h-pyrido[3,4-b]indole30151-92-91-methoxy-9H-pyrido(3,4-b)indole1-methoxy-beta-carbolineCHEMBL5275026SCHEMBL23319492DB-345824
Molecular Weight
198.080
Molecular Weight
198.22 g/mol
Molecular Formula
C12H10N2O
Molecular Formula
C12H10N2O
Molecular Formula
C12H10N2O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.432
Quantitative Estimate Of Drug Likeness（Qed）
0.652