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
- 10931
- Core Entity Id
- 15313
- Source Entity Count
- 1
- Preferred Name
- Annuloline
- Name En
- Pubchem Id
- 5281816
- Smiles Canonical
- COC1=CC=C(C=C1)C2=CN=C(O2)C=CC3=CC(=C(C=C3)OC)OC
- Molecular Formula
- C20H19NO4
- Molecular Weight
- 337.3750
- Inchikey
- VGJRJYYLGKAWDE-VZUCSPMQSA-N
- Inchi
- InChI=1S/C20H19NO4/c1-22-16-8-6-15(7-9-16)19-13-21-20(25-19)11-5-14-4-10-17(23-2)18(12-14)24-3/h4-13H,1-3H3/b11-5+
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=CN=C(O2)/C=C/C3=CC(=C(C=C3)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.5378
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Annuloline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Annuloline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
annuloline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-((E)-2-(3,4-dimethoxyphenyl)vinyl)-5-(4-methoxyphenyl)oxazole
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methoxyphenyl)-1,3-oxazole
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methoxyphenyl)-1,3-oxazole
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(E)-2-(3,4-dimethoxyphenyl)vinyl]-5-(4-methoxyphenyl)oxazole
Role
alias
Source
HERB_v2
Preferred
No
Name
3988-51-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3988-51-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQZ59
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQZ59
Role
alias
Source
HERB_v2
Preferred
No
Name
C10570
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10570
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2745
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2745
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID90366046
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID90366046
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00415195
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00415195
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-((E)-2-(3,4-dimethoxyphenyl)vinyl)-5-(4-methoxyphenyl)oxazole2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methoxyphenyl)-1,3-oxazole2-[(E)-2-(3,4-dimethoxyphenyl)vinyl]-5-(4-methoxyphenyl)oxazole3988-51-0AC1NQZ59C10570CHEBI:2745DTXCID90366046DTXSID00415195
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016249
Tcmid
1342
Pub Chem
5281816
Tcmbank
TCMBANKIN000999
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H19NO4/c1-22-16-8-6-15(7-9-16)19-13-21-20(25-19)11-5-14-4-10-17(23-2)18(12-14)24-3/h4-13H,1-3H3/b11-5+
Mol Wt
337.3750000000001
Smiles
COC1=CC=C(C=C1)C2=CN=C(O2)C=CC3=CC(=C(C=C3)OC)OC
Mol Log P
4.537800000000003
In Ch Ikey
VGJRJYYLGKAWDE-VZUCSPMQSA-N
Num Hdonors
0
Drug Likeness
0.661
Num Hacceptors
5
Isomeric Smiles
COC1=CC=C(C=C1)C2=CN=C(O2)/C=C/C3=CC(=C(C=C3)OC)OC
Canonical Smiles
COC1=CC=C(C=C1)C2=CN=C(O2)C=CC3=CC(=C(C=C3)OC)OC
Herb Alias Names
3988-51-02-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methoxyphenyl)-1,3-oxazoleDTXSID00415195C105702-[(E)-2-(3,4-dimethoxyphenyl)vinyl]-5-(4-methoxyphenyl)oxazoleAC1NQZ592-((E)-2-(3,4-dimethoxyphenyl)vinyl)-5-(4-methoxyphenyl)oxazoleCHEBI:2745DTXCID90366046
Molecular Weight
337.4 g/mol
Molecular Formula
C20H19NO4
Molecular Formula
C20H19NO4
Num Rotatable Bonds
6