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
- 12117
- Core Entity Id
- 16638
- Source Entity Count
- 1
- Preferred Name
- Begonanline
- Name En
- Pubchem Id
- 21577086
- Smiles Canonical
- COC(=O)C1=NC=CC2=C1NC3=C2C=C(C=C3)O
- Molecular Formula
- C13H10N2O3
- Molecular Weight
- 242.2340
- Inchikey
- AQBMUDSXEXXARY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H10N2O3/c1-18-13(17)12-11-8(4-5-14-12)9-6-7(16)2-3-10(9)15-11/h2-6,15-16H,1H3
- Isomeric Smiles
- COC(=O)C1=NC=CC2=C1NC3=C2C=C(C=C3)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2083
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Begonanline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Begonanline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Begonanline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Begonanline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
南投秋海棠
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NAN TOU QIU HAI TANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nantou Begonia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
AQBMUDSXEXXARY-UHFFFAOYSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AQBMUDSXEXXARY-UHFFFAOYSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C13H10N2O3/c1-18-13(17)12-11-8(4-5-14-12)9-6-7(16)2-3-10(9)15-11/h2-6,15-16H,1H3
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C13H10N2O3/c1-18-13(17)12-11-8(4-5-14-12)9-6-7(16)2-3-10(9)15-11/h2-6,15-16H,1H3
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 6-hydroxy-9H-pyrido[3,4-b]indole-1-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 6-hydroxy-9H-pyrido[3,4-b]indole-1-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
南投秋海棠NAN TOU QIU HAI TANGNantou Begonia*AQBMUDSXEXXARY-UHFFFAOYSA-InChI=1/C13H10N2O3/c1-18-13(17)12-11-8(4-5-14-12)9-6-7(16)2-3-10(9)15-11/h2-6,15-16H,1H3methyl 6-hydroxy-9H-pyrido[3,4-b]indole-1-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017693
Npass
NPC65072
Tcmid
2210
Pub Chem
21577086
Tcmbank
TCMBANKIN044468
Etcm Ingredient
Begonanline
Itcmdb Generated
ITX-INGREDIENT-26E7D7C1F0AE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H10N2O3/c1-18-13(17)12-11-8(4-5-14-12)9-6-7(16)2-3-10(9)15-11/h2-6,15-16H,1H3
Mol Wt
242.234
Mol Log P
2.2083
In Ch Ikey
AQBMUDSXEXXARY-UHFFFAOYSA-N
Tcm Name
南投秋海棠
Tcm Name2
NAN TOU QIU HAI TANG
Mol2 Path
/TCM_database/2007_3d_all/02210.mol2
Reference
4267
Num Hdonors
2
Tcm Name En
Nantou Begonia*
Drug Likeness
0.641
Num Hacceptors
4
Isomeric Smiles
COC(=O)C1=NC=CC2=C1NC3=C2C=C(C=C3)O
Canonical Smiles
COC(=O)C1=NC=CC2=C1NC3=C2C=C(C=C3)O
Herb Alias Names
AQBMUDSXEXXARY-UHFFFAOYSA-methyl 6-hydroxy-9H-pyrido[3,4-b]indole-1-carboxylateInChI=1/C13H10N2O3/c1-18-13(17)12-11-8(4-5-14-12)9-6-7(16)2-3-10(9)15-11/h2-6,15-16H,1H3
Molecular Weight
242.070
Molecular Weight
242.23 g/mol
Molecular Formula
C13H10N2O3
Molecular Formula
C13H10N2O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.902
Quantitative Estimate Of Drug Likeness（Qed）
0.641