Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10891
- Core Entity Id
- 15269
- Source Entity Count
- 1
- Preferred Name
- Annocherine a
- Name En
- Pubchem Id
- 637078
- Smiles Canonical
- COC1=C(C=C2C(=C1)C=CN=C2C(C3=CC=C(C=C3)O)O)O
- Molecular Formula
- C17H15NO4
- Molecular Weight
- 297.3100
- Inchikey
- XWZBLZPLPZOXQV-KRWDZBQOSA-N
- Inchi
- InChI=1S/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-9,17,19-21H,1H3/t17-/m0/s1
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C=CN=C2[C@H](C3=CC=C(C=C3)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.7363
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Annocherine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Annocherine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Annocherine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
annocherine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1(S)-hydroxy-p-hydroxybenzyl-6-methoxy-7-hydroxyisoquinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
1(S)-hydroxy-p-hydroxybenzyl-6-methoxy-7-hydroxyisoquinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[hydroxy(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[hydroxy(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-isoquinolinemethanol, 7-hydroxy-alpha-(4-hydroxyphenyl)-6-methoxy-, (alphaS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-isoquinolinemethanol, 7-hydroxy-alpha-(4-hydroxyphenyl)-6-methoxy-, (alphaS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-9,17,19-21H,1H3/t17-/m0/s
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-9,17,19-21H,1H3/t17-/m0/s
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1(S)-hydroxy-p-hydroxybenzyl-6-methoxy-7-hydroxyisoquinoline1-[hydroxy(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-ol1-isoquinolinemethanol, 7-hydroxy-alpha-(4-hydroxyphenyl)-6-methoxy-, (alphaS)-InChI=1/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-9,17,19-21H,1H3/t17-/m0/s
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016208
Npass
NPC14818
Tcmid
1298
Pub Chem
637078
Tcmbank
TCMBANKIN022962
Etcm Ingredient
Annocherine A
Itcmdb Generated
ITX-INGREDIENT-19868967EFD5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-9,17,19-21H,1H3/t17-/m0/s1
Mol Wt
297.31
Smiles
COC1=C(C=C2C(=C1)C=CN=C2C(C3=CC=C(C=C3)O)O)O
Mol Log P
2.736300000000002
In Ch Ikey
XWZBLZPLPZOXQV-KRWDZBQOSA-N
Num Hdonors
3
Drug Likeness
0.692
Num Hacceptors
5
Isomeric Smiles
COC1=C(C=C2C(=C1)C=CN=C2[C@H](C3=CC=C(C=C3)O)O)O
Canonical Smiles
COC1=C(C=C2C(=C1)C=CN=C2C(C3=CC=C(C=C3)O)O)O
Herb Alias Names
1-[hydroxy(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-ol1(S)-hydroxy-p-hydroxybenzyl-6-methoxy-7-hydroxyisoquinoline1-[Hydroxy-(4-hydroxy-phenyl)-methyl]-6-methoxy-isoquinolin-7-ol1-isoquinolinemethanol, 7-hydroxy-alpha-(4-hydroxyphenyl)-6-methoxy-, (alphaS)-InChI=1/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-9,17,19-21H,1H3/t17-/m0/s
Molecular Weight
297.100
Molecular Weight
297.3 g/mol
Molecular Formula
C17H15NO4
Molecular Formula
C17H15NO4
Molecular Formula
C17H15NO4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.893
Quantitative Estimate Of Drug Likeness（Qed）
0.692