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
- 39100
- Core Entity Id
- 70699
- Source Entity Count
- 1
- Preferred Name
- 1,8-dihydroxy-3-(3'-hydroxy-butoxy)xanthone
- Name En
- Pubchem Id
- 86054399
- Smiles Canonical
- CC(CCOC1=CC(=C2C(=C1)OC3=CC=CC(=C3C2=O)O)O)O
- Molecular Formula
- C17H16O6
- Molecular Weight
- 316.3090
- Inchikey
- BVGCPICXZZPKED-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H16O6/c1-9(18)5-6-22-10-7-12(20)16-14(8-10)23-13-4-2-3-11(19)15(13)17(16)21/h2-4,7-9,18-20H,5-6H2,1H3
- Isomeric Smiles
- CC(CCOC1=CC(=C2C(=C1)OC3=CC=CC(=C3C2=O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5071
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,8-Dihydroxy-3-(3'-hydroxy-butoxy) xanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,8-dihydroxy-3-(3'-hydroxy-butoxy)xanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,8-dihydroxy-3-(3'-hydroxy-butoxy)xanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
川东獐牙菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN DONG ZHANG YA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
E.Chuan Swertia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,8-Dihydroxy-3-(3'-hydroxy-butoxy) xanthone川东獐牙菜CHUAN DONG ZHANG YA CAIE.Chuan Swertia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002107
Tcmid
5949
Pub Chem
86054399
Tcmbank
TCMBANKIN000115TCMBANKIN000347
Itcmdb Generated
ITX-INGREDIENT-4A3E02DAD19D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H16O6/c1-9(18)5-6-22-10-7-12(20)16-14(8-10)23-13-4-2-3-11(19)15(13)17(16)21/h2-4,7-9,18-20H,5-6H2,1H3
Mol Wt
316.309
Smiles
CC(CCOC1=CC(=C2C(=C1)OC3=C(C2=O)C(=CC=C3)O)O)O
Mol Log P
2.507100000000003
In Ch Ikey
BVGCPICXZZPKED-UHFFFAOYSA-N
Tcm Name
川东獐牙菜
Tcm Name2
CHUAN DONG ZHANG YA CAI
Mol2 Path
/TCM_database/2007_3d_all/05950.mol2
Reference
2480
Num Hdonors
3
Tcm Name En
E.Chuan Swertia
Drug Likeness
0.639
Num Hacceptors
6
Isomeric Smiles
CC(CCOC1=CC(=C2C(=C1)OC3=CC=CC(=C3C2=O)O)O)O
Canonical Smiles
CC(CCOC1=CC(=C2C(=C1)OC3=CC=CC(=C3C2=O)O)O)O
Molecular Formula
C17H16O6
Molecular Formula
C17H16O6
Num Rotatable Bonds
4