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
- 24853
- Core Entity Id
- 30819
- Source Entity Count
- 1
- Preferred Name
- Longissiminone b
- Name En
- Pubchem Id
- 11550512
- Smiles Canonical
- CC(=O)C1=C(C(=C(C(=C1Cl)O)C=O)O)OC
- Molecular Formula
- C10H9ClO5
- Molecular Weight
- 244.6300
- Inchikey
- XMSVMWOBRGAQCN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H9ClO5/c1-4(13)6-7(11)8(14)5(3-12)9(15)10(6)16-2/h3,14-15H,1-2H3
- Isomeric Smiles
- CC(=O)C1=C(C(=C(C(=C1Cl)O)C=O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.7749
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Longissiminone B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Longissiminone B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Longissiminone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Longissiminone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
松萝 L
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SONG LUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Long Usnea Filament
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4-Acetyl-3-chloro-2,6-dihydroxy-5-methoxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Acetyl-3-chloro-2,6-dihydroxy-5-methoxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
869718-74-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
869718-74-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:206652
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:206652
Role
alias
Source
itcmdb_public
Preferred
No
Name
Longibetaiminone B
Role
alias
Source
HERB_v2
Preferred
No
Name
Longibetaiminone B
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
松萝 LSONG LUOLong Usnea Filament4-Acetyl-3-chloro-2,6-dihydroxy-5-methoxybenzaldehyde869718-74-1CHEBI:206652Longibetaiminone B
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033531
Tcmid
12977
Pub Chem
11550512
Tcmbank
TCMBANKIN048448
Etcm Ingredient
Longissiminone B
Itcmdb Generated
ITX-INGREDIENT-9581AE4EF8DE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H9ClO5/c1-4(13)6-7(11)8(14)5(3-12)9(15)10(6)16-2/h3,14-15H,1-2H3
Mol Wt
244.63
Mol Log P
1.7749
In Ch Ikey
XMSVMWOBRGAQCN-UHFFFAOYSA-N
Tcm Name
松萝 L
Tcm Name2
SONG LUO
Mol2 Path
/TCM_database/2007_3d_all/12983.mol2
Reference
5316
Num Hdonors
2
Tcm Name En
Long Usnea Filament
Drug Likeness
0.625
Num Hacceptors
5
Isomeric Smiles
CC(=O)C1=C(C(=C(C(=C1Cl)O)C=O)O)OC
Canonical Smiles
CC(=O)C1=C(C(=C(C(=C1Cl)O)C=O)O)OC
Herb Alias Names
4-Acetyl-3-chloro-2,6-dihydroxy-5-methoxybenzaldehydeLongibetaiminone BCHEBI:206652869718-74-1
Molecular Weight
244.010
Molecular Weight
244.63 g/mol
Molecular Formula
C10H9ClO5
Molecular Formula
C10H9ClO5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.097
Quantitative Estimate Of Drug Likeness（Qed）
0.625