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
- 20579
- Core Entity Id
- 26057
- Source Entity Count
- 1
- Preferred Name
- Gnetal
- Name En
- Pubchem Id
- 10959436
- Smiles Canonical
- C1=CC(=CC=C1C2C(C3=C(C=C(C=C3O2)C=O)O)C4=CC(=CC(=C4)O)O)O
- Molecular Formula
- C21H16O6
- Molecular Weight
- 364.3530
- Inchikey
- OQPLDSDBGSRXSC-PZJWPPBQSA-N
- Inchi
- InChI=1S/C21H16O6/c22-10-11-5-17(26)20-18(6-11)27-21(12-1-3-14(23)4-2-12)19(20)13-7-15(24)9-16(25)8-13/h1-10,19,21,23-26H/t19-,21+/m0/s1
- Isomeric Smiles
- C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)C=O)O)C4=CC(=CC(=C4)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.5871
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gnetal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gnetal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gnetal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-carbaldehyde
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028231
Npass
NPC87835
Tcmid
8876
Pub Chem
10959436
Tcmbank
TCMBANKIN038188
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H16O6/c22-10-11-5-17(26)20-18(6-11)27-21(12-1-3-14(23)4-2-12)19(20)13-7-15(24)9-16(25)8-13/h1-10,19,21,23-26H/t19-,21+/m0/s1
Mol Wt
364.353
Smiles
C1=CC(=CC=C1C2C(C3=C(C=C(C=C3O2)C=O)O)C4=CC(=CC(=C4)O)O)O
Mol Log P
3.587100000000004
In Ch Ikey
OQPLDSDBGSRXSC-PZJWPPBQSA-N
Mol2 Path
/TCM_database/2007_3d_all/08877.mol2
Reference
420
Num Hdonors
4
Drug Likeness
0.529
Num Hacceptors
6
Isomeric Smiles
C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)C=O)O)C4=CC(=CC(=C4)O)O)O
Canonical Smiles
C1=CC(=CC=C1C2C(C3=C(C=C(C=C3O2)C=O)O)C4=CC(=CC(=C4)O)O)O
Herb Alias Names
(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-carbaldehyde
Molecular Weight
364.3 g/mol
Molecular Formula
C21H16O6
Molecular Formula
C21H16O6
Num Rotatable Bonds
3