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
- 36369
- Core Entity Id
- 43619
- Source Entity Count
- 1
- Preferred Name
- Vermicularin
- Name En
- Pubchem Id
- 13387679
- Smiles Canonical
- CC1=CC(=C(C(=C1OC(=O)C2=C(C(=C(C=C2C)OC)C(=O)O)O)O)C=O)O
- Molecular Formula
- C18H16O9
- Molecular Weight
- 376.3170
- Inchikey
- JQHGZAGUFPJYDL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O9/c1-7-5-11(26-3)13(17(23)24)15(22)12(7)18(25)27-16-8(2)4-10(20)9(6-19)14(16)21/h4-6,20-22H,1-3H3,(H,23,24)
- Isomeric Smiles
- CC1=CC(=C(C(=C1OC(=O)C2=C(C(=C(C=C2C)OC)C(=O)O)O)O)C=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1587
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vermicularin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vermicularin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vermicularin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(3-formyl-2,4-dihydroxy-6-methylphenoxy)carbonyl-2-hydroxy-6-methoxy-4-methylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3-formyl-2,4-dihydroxy-6-methylphenoxy)carbonyl-2-hydroxy-6-methoxy-4-methylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:144224
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:144224
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decarboxythamnolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Decarboxythamnolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-(3-formyl-2,4-dihydroxy-6-methylphenoxy)carbonyl-2-hydroxy-6-methoxy-4-methylbenzoic acidCHEBI:144224Decarboxythamnolic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047832
Tcmid
22386
Pub Chem
13387679
Tcmbank
TCMBANKIN045566
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H16O9/c1-7-5-11(26-3)13(17(23)24)15(22)12(7)18(25)27-16-8(2)4-10(20)9(6-19)14(16)21/h4-6,20-22H,1-3H3,(H,23,24)
Mol Wt
376.3170000000001
Smiles
CC1=CC(=C(C(=C1OC(=O)C2=C(C(=C(C=C2C)OC)C(=O)O)O)O)C=O)O
Mol Log P
2.158740000000001
In Ch Ikey
JQHGZAGUFPJYDL-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/22402.mol2
Reference
660
Num Hdonors
4
Drug Likeness
0.349
Num Hacceptors
8
Isomeric Smiles
CC1=CC(=C(C(=C1OC(=O)C2=C(C(=C(C=C2C)OC)C(=O)O)O)O)C=O)O
Canonical Smiles
CC1=CC(=C(C(=C1OC(=O)C2=C(C(=C(C=C2C)OC)C(=O)O)O)O)C=O)O
Herb Alias Names
Decarboxythamnolic acidCHEBI:1442243-(3-formyl-2,4-dihydroxy-6-methylphenoxy)carbonyl-2-hydroxy-6-methoxy-4-methylbenzoic acid
Molecular Weight
376.3 g/mol
Molecular Formula
C18H16O9
Molecular Formula
C18H16O9
Num Rotatable Bonds
5