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
- 19911
- Core Entity Id
- 25310
- Source Entity Count
- 1
- Preferred Name
- Gaultherin a
- Name En
- Pubchem Id
- 100978860
- Smiles Canonical
- CC(=O)OCC1CC2=CC(=C(C=C2C(C1COC(=O)C)C3=CC(=C(C(=C3)OC)O)OC)O)OC
- Molecular Formula
- C25H30O9
- Molecular Weight
- 474.5060
- Inchikey
- BIFQTLQVGXVHMQ-KDLAUNOPSA-N
- Inchi
- InChI=1S/C25H30O9/c1-13(26)33-11-17-6-15-7-21(30-3)20(28)10-18(15)24(19(17)12-34-14(2)27)16-8-22(31-4)25(29)23(9-16)32-5/h7-10,17,19,24,28-29H,6,11-12H2,1-5H3/t17-,19-,24-/m0/s1
- Isomeric Smiles
- CC(=O)OC[C@@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1COC(=O)C)C3=CC(=C(C(=C3)OC)O)OC)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.1702
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.5560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gaultherin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gaultherin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gaultherin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gaultherin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
滇白珠树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DIAN BAI ZHU SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Gaultheria
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
滇白珠树DIAN BAI ZHU SHUYunnan Gaultheria
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027390
Tcmid
8239
Pub Chem
100978860
Tcmbank
TCMBANKIN043449
Etcm Ingredient
Gaultherin A
Itcmdb Generated
ITX-INGREDIENT-9E7C85118408
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H30O9/c1-13(26)33-11-17-6-15-7-21(30-3)20(28)10-18(15)24(19(17)12-34-14(2)27)16-8-22(31-4)25(29)23(9-16)32-5/h7-10,17,19,24,28-29H,6,11-12H2,1-5H3/t17-,19-,24-/m0/s1
Mol Wt
474.5060000000003
Mol Log P
3.170200000000001
In Ch Ikey
BIFQTLQVGXVHMQ-KDLAUNOPSA-N
Tcm Name
滇白珠树
Tcm Name2
DIAN BAI ZHU SHU
Mol2 Path
/TCM_database/2007_3d_all/08240.mol2
Reference
2295
Num Hdonors
2
Tcm Name En
Yunnan Gaultheria
Drug Likeness
0.556
Num Hacceptors
9
Isomeric Smiles
CC(=O)OC[C@@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1COC(=O)C)C3=CC(=C(C(=C3)OC)O)OC)O)OC
Canonical Smiles
CC(=O)OCC1CC2=CC(=C(C=C2C(C1COC(=O)C)C3=CC(=C(C(=C3)OC)O)OC)O)OC
Molecular Weight
474.190
Molecular Weight
474.5 g/mol
Molecular Formula
C25H30O9
Molecular Formula
C25H30O9
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.933
Quantitative Estimate Of Drug Likeness（Qed）
0.556