Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2386
- Core Entity Id
- 5839
- Source Entity Count
- 1
- Preferred Name
- 2'-(o,m-dihydroxybenzyl)sweroside
- Name En
- Pubchem Id
- 101687152
- Smiles Canonical
- C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=C(C(=CC=C4)O)O
- Molecular Formula
- C23H26O12
- Molecular Weight
- 494.4490
- Inchikey
- XJKQETQKNZJWIM-UVPQXQFPSA-N
- Inchi
- InChI=1S/C23H26O12/c1-2-10-11-6-7-31-20(29)13(11)9-32-22(10)35-23-19(18(28)17(27)15(8-24)33-23)34-21(30)12-4-3-5-14(25)16(12)26/h2-5,9-11,15,17-19,22-28H,1,6-8H2/t10-,11+,15-,17-,18+,19-,22+,23+/m1/s1
- Isomeric Smiles
- C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C(=CC=C4)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.3157
- Num H Donors
- 5
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2'-(O,M-Dihydroxybenzyl)Sweroside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2'-(o,m-Dihydroxybenzyl) sweroside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2'-(o,m-Dihydroxybenzyl)sweroside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2'-(o,m-dihydroxybenzyl)sweroside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2'-(o,m-dihydroxybenzyl)sweroside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白花龙胆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI HUA LONG DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Alpine Gentian
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2'-(o,m-Dihydroxybenzyl) sweroside白花龙胆BAI HUA LONG DANAlpine Gentian
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006248
Tcmid
259125771
Sym Map
SMIT18999
Pub Chem
101687152
Tcmbank
TCMBANKIN008536
Etcm Ingredient
2'-(o,m-Dihydroxybenzyl)sweroside
Itcmdb Generated
ITX-INGREDIENT-5B1131D45C61ITX-INGREDIENT-D548DF9FEE1D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C23H26O12/c1-2-10-11-6-7-31-20(29)13(11)9-32-22(10)35-23-19(18(28)17(27)15(8-24)33-23)34-21(30)12-4-3-5-14(25)16(12)26/h2-5,9-11,15,17-19,22-28H,1,6-8H2/t10-,11+,15-,17-,18+,19-,22+,23+/m1/s1
Mol Wt
494.4490000000002
Mol Log P
-0.3157000000000009
Version
v1,v2
In Ch Ikey
XJKQETQKNZJWIM-UVPQXQFPSA-N
Suppress
0
Tcm Name
白花龙胆
Tcm Name2
BAI HUA LONG DAN
Mol2 Path
/TCM_database/2007_3d_all/05772.mol2
Reference
704
Num Hdonors
5
Tcm Name En
Alpine Gentian
Drug Likeness
0.198
Num Hacceptors
12
Isomeric Smiles
C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C(=CC=C4)O)O
Canonical Smiles
C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=C(C(=CC=C4)O)O
Molecular Weight
494.140
Molecular Formula
C23H26O12
Molecular Formula
C23H26O12
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.096
Quantitative Estimate Of Drug Likeness（Qed）
0.198