Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34281
- Core Entity Id
- 41299
- Source Entity Count
- 1
- Preferred Name
- Symphoxanthone
- Name En
- Pubchem Id
- 15292820
- Smiles Canonical
- CC(C)(C=C)C1=CC(=C(C2=C1OC3=C(C2=O)C=CC(=C3O)O)O)O
- Molecular Formula
- C18H16O6
- Molecular Weight
- 328.3200
- Inchikey
- ZBJZNRJIJCYESW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O6/c1-4-18(2,3)9-7-11(20)14(22)12-13(21)8-5-6-10(19)15(23)16(8)24-17(9)12/h4-7,19-20,22-23H,1H2,2-3H3
- Isomeric Smiles
- CC(C)(C=C)C1=CC(=C(C2=C1OC3=C(C2=O)C=CC(=C3O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.2322
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Symphoxanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Symphoxanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
symphoxanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,5,6-TETRAHYDROXY-4-(2-METHYLBUT-3-EN-2-YL)-9H-XANTHEN-9-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,5,6-TETRAHYDROXY-4-(2-METHYLBUT-3-EN-2-YL)-9H-XANTHEN-9-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,5,6-TETRAHYDROXY-4-(2-METHYLBUT-3-EN-2-YL)XANTHEN-9-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,5,6-TETRAHYDROXY-4-(2-METHYLBUT-3-EN-2-YL)XANTHEN-9-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,5,6-Tetrahydroxy-4-(1,1-dimethyl-2-propenyl)-9H-xanthene-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,5,6-Tetrahydroxy-4-(1,1-dimethyl-2-propenyl)-9H-xanthene-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
13586-27-1
Role
alias
Source
HERB_v2
Preferred
No
Name
13586-27-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50268301
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50268301
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4093732
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4093732
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30571071
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30571071
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2,5,6-TETRAHYDROXY-4-(2-METHYLBUT-3-EN-2-YL)-9H-XANTHEN-9-ONE1,2,5,6-TETRAHYDROXY-4-(2-METHYLBUT-3-EN-2-YL)XANTHEN-9-ONE1,2,5,6-Tetrahydroxy-4-(1,1-dimethyl-2-propenyl)-9H-xanthene-9-one13586-27-1BDBM50268301CHEMBL4093732DTXSID30571071
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045217
Npass
NPC23717
Tcmid
20510
Pub Chem
15292820
Tcmbank
TCMBANKIN047003
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H16O6/c1-4-18(2,3)9-7-11(20)14(22)12-13(21)8-5-6-10(19)15(23)16(8)24-17(9)12/h4-7,19-20,22-23H,1H2,2-3H3
Mol Wt
328.32
Smiles
CC(C)(C=C)C1=CC(=C(C2=C1OC3=C(C2=O)C=CC(=C3O)O)O)O
Mol Log P
3.232200000000004
In Ch Ikey
ZBJZNRJIJCYESW-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/20526.mol2
Reference
1521, 3902
Num Hdonors
4
Drug Likeness
0.326
Num Hacceptors
6
Isomeric Smiles
CC(C)(C=C)C1=CC(=C(C2=C1OC3=C(C2=O)C=CC(=C3O)O)O)O
Canonical Smiles
CC(C)(C=C)C1=CC(=C(C2=C1OC3=C(C2=O)C=CC(=C3O)O)O)O
Herb Alias Names
13586-27-11,2,5,6-TETRAHYDROXY-4-(2-METHYLBUT-3-EN-2-YL)XANTHEN-9-ONECHEMBL40937321,2,5,6-Tetrahydroxy-4-(1,1-dimethyl-2-propenyl)-9H-xanthene-9-oneDTXSID30571071BDBM502683011,2,5,6-TETRAHYDROXY-4-(2-METHYLBUT-3-EN-2-YL)-9H-XANTHEN-9-ONE
Molecular Weight
328.3 g/mol
Molecular Formula
C18H16O6
Molecular Formula
C18H16O6
Num Rotatable Bonds
2