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: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10892
- Core Entity Id
- 15270
- Source Entity Count
- 1
- Preferred Name
- Annocherine b
- Name En
- Pubchem Id
- 5319094
- Smiles Canonical
- COC1=C(C=C2C(=C1)C=CN=C2C(C3=CC=C(C=C3)O)OC)O
- Molecular Formula
- C18H17NO4
- Molecular Weight
- 311.3370
- Inchikey
- UGPTYMLHEHFVJS-SFHVURJKSA-N
- Inchi
- InChI=1S/C18H17NO4/c1-22-16-9-12-7-8-19-17(14(12)10-15(16)21)18(23-2)11-3-5-13(20)6-4-11/h3-10,18,20-21H,1-2H3/t18-/m0/s1
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C=CN=C2[C@H](C3=CC=C(C=C3)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3904
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Annocherine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Annocherine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Annocherine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
annocherine b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-[(S)-(4-hydroxyphenyl)-methoxymethyl]-6-methoxyisoquinolin-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[(S)-(4-hydroxyphenyl)-methoxymethyl]-6-methoxyisoquinolin-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174974
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174974
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-[(S)-(4-hydroxyphenyl)-methoxymethyl]-6-methoxyisoquinolin-7-olCHEBI:174974
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016209
Tcmid
1299
Pub Chem
531909478385221
Tcmbank
TCMBANKIN014716
Etcm Ingredient
Annocherine B
Itcmdb Generated
ITX-INGREDIENT-072ADA3BFDF9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H17NO4/c1-22-16-9-12-7-8-19-17(14(12)10-15(16)21)18(23-2)11-3-5-13(20)6-4-11/h3-10,18,20-21H,1-2H3/t18-/m0/s1
Mol Wt
311.337
Smiles
COC1=C(C=C2C(=C1)C=CN=C2C(C3=CC=C(C=C3)O)OC)O
Mol Log P
3.390400000000002
In Ch Ikey
UGPTYMLHEHFVJS-SFHVURJKSA-N
Num Hdonors
2
Drug Likeness
0.773
Num Hacceptors
5
Isomeric Smiles
COC1=C(C=C2C(=C1)C=CN=C2[C@H](C3=CC=C(C=C3)O)OC)O
Canonical Smiles
COC1=C(C=C2C(=C1)C=CN=C2C(C3=CC=C(C=C3)O)OC)O
Herb Alias Names
CHEBI:1749741-[(S)-(4-hydroxyphenyl)-methoxymethyl]-6-methoxyisoquinolin-7-ol
Molecular Weight
311.120
Molecular Weight
311.3 g/mol
Molecular Formula
C18H17NO4
Molecular Formula
C18H17NO4
Molecular Formula
C18H17NO4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.900
Quantitative Estimate Of Drug Likeness（Qed）
0.773