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
- 19726
- Core Entity Id
- 25108
- Source Entity Count
- 1
- Preferred Name
- Ganbajunin c
- Name En
- Pubchem Id
- 101157244
- Smiles Canonical
- C1=CC=C(C=C1)CC(=O)OC2=CC=C(C=C2)C3=C(C(=C(C(=C3O)O)C4=CC=C(C=C4)OC(=O)CC5=CC=CC=C5)O)O
- Molecular Formula
- C34H26O8
- Molecular Weight
- 562.5740
- Inchikey
- CJQAGKRKLMMDBF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C34H26O8/c35-27(19-21-7-3-1-4-8-21)41-25-15-11-23(12-16-25)29-31(37)33(39)30(34(40)32(29)38)24-13-17-26(18-14-24)42-28(36)20-22-9-5-2-6-10-22/h1-18,37-40H,19-20H2
- Isomeric Smiles
- C1=CC=C(C=C1)CC(=O)OC2=CC=C(C=C2)C3=C(C(=C(C(=C3O)O)C4=CC=C(C=C4)OC(=O)CC5=CC=CC=C5)O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.1392
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.0770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ganbajunin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ganbajunin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ganbajunin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4-(2,3,5,6-tetrahydroxy-4-(4-(2-phenylacetyl)oxyphenyl)phenyl)phenyl) 2-phenylacetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
401813-42-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
401813-42-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:199145
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:199145
Role
alias
Source
itcmdb_public
Preferred
No
Name
[4-[2,3,5,6-tetrahydroxy-4-[4-(2-phenylacetyl)oxyphenyl]phenyl]phenyl] 2-phenylacetate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4-(2,3,5,6-tetrahydroxy-4-(4-(2-phenylacetyl)oxyphenyl)phenyl)phenyl) 2-phenylacetate401813-42-1CHEBI:199145[4-[2,3,5,6-tetrahydroxy-4-[4-(2-phenylacetyl)oxyphenyl]phenyl]phenyl] 2-phenylacetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027170
Tcmid
8131
Pub Chem
101157244
Tcmbank
TCMBANKIN042412
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H26O8/c35-27(19-21-7-3-1-4-8-21)41-25-15-11-23(12-16-25)29-31(37)33(39)30(34(40)32(29)38)24-13-17-26(18-14-24)42-28(36)20-22-9-5-2-6-10-22/h1-18,37-40H,19-20H2
Mol Wt
562.5740000000004
Smiles
C1=CC=C(C=C1)CC(=O)OC2=CC=C(C=C2)C3=C(C(=C(C(=C3O)O)C4=CC=C(C=C4)OC(=O)CC5=CC=CC=C5)O)O
Mol Log P
6.139200000000009
In Ch Ikey
CJQAGKRKLMMDBF-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/08132.mol2
Reference
3423
Num Hdonors
4
Drug Likeness
0.077
Num Hacceptors
8
Isomeric Smiles
C1=CC=C(C=C1)CC(=O)OC2=CC=C(C=C2)C3=C(C(=C(C(=C3O)O)C4=CC=C(C=C4)OC(=O)CC5=CC=CC=C5)O)O
Canonical Smiles
C1=CC=C(C=C1)CC(=O)OC2=CC=C(C=C2)C3=C(C(=C(C(=C3O)O)C4=CC=C(C=C4)OC(=O)CC5=CC=CC=C5)O)O
Herb Alias Names
[4-[2,3,5,6-tetrahydroxy-4-[4-(2-phenylacetyl)oxyphenyl]phenyl]phenyl] 2-phenylacetate(4-(2,3,5,6-tetrahydroxy-4-(4-(2-phenylacetyl)oxyphenyl)phenyl)phenyl) 2-phenylacetateCHEBI:199145401813-42-1
Molecular Weight
562.6 g/mol
Molecular Formula
C34H26O8
Molecular Formula
C34H26O8
Num Rotatable Bonds
8