Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3563
- Core Entity Id
- 7146
- Source Entity Count
- 1
- Preferred Name
- 3,,5-dihydroxybenzoicacid-o-xylopyranosyl-glucopyranoside
- Name En
- Pubchem Id
- 162838409
- Smiles Canonical
- CC1(C)O[C@](C)(OC[C@H]2O[C@H](Oc3ccc(C(=O)O)cc3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@](C)(O)[C@](C)(O)[C@]1(C)O
- Molecular Formula
- C24H36O13
- Molecular Weight
- 533.0000
- Inchikey
- MQXYBHKSWKUGRU-ZLUHLJGCSA-N
- Inchi
- InChI=1S/C24H36O13/c1-20(2)21(3,31)22(4,32)23(5,33)24(6,37-20)34-10-14-15(26)16(27)17(28)19(36-14)35-13-8-7-11(18(29)30)9-12(13)25/h7-9,14-17,19,25-28,31-33H,10H2,1-6H3,(H,29,30)/t14-,15-,16+,17-,19+,21-,22-,23+,24+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- 17.3200
- Mol Logp
- -1.0000
- Num H Donors
- 8
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 216.0000
- Molecular Volume
- 346.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3, 5-dihydroxybenzoicacid-O-xylopyranosyl-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3, 5-dihydroxybenzoicacid-O-xylopyranosyl-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,,5-Dihydroxybenzoicacid-O-Xylopyranosyl-Glucopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,,5-dihydroxybenzoicacid-o-xylopyranosyl-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,,5-dihydroxybenzoicacid-o-xylopyranosyl-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
黄柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Phellodendron chinense
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3, 5-dihydroxybenzoicacid-O-xylopyranosyl-glucopyranoside黄柏Phellodendron chinense2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007628
Tcmsp
MOL006368
Sym Map
SMIT08007
Tcmbank
TCMBANKIN005844
Etcm Ingredient
3, 5-dihydroxybenzoicacid-O-xylopyranosyl-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-88AC3FCCADE4ITX-INGREDIENT-A84A0E8CFB7B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
-1
Smiles
c1([H])c([H])c(O[C@@]2([H])O[C@]([H])(C([H])([H])O[C@@](C([H])([H])[H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@]3(O[H])C([H])([H])[H])[C@@](C([H])([H])[H])(O[H])[C@@]3(O[H])C([H])([H])[H])[C@@]([H])(O[H
])[C@]([H])(O[H])[C@@]2([H])O[H])c(O[H])c([H])c1C(O[H])=O
37 Flag
37
C Count
24
N Count
0
O Count
13
P Count
0
S Count
0
Version
v1,v2
Ob Score
17.3217.32008424
Suppress
0
Tcm Name
黄柏
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄柏/structure/3, 5-dihydroxybenzoicacid-O-xylopyranosyl-glucopyranoside.mol2
Tcm Name En
Phellodendron chinense
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Num H Donors
8
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Molecule Weight
532.6
Num H Acceptors
13
Molecular Weight
532.220
Molecular Volume
346
Molecular Weight
533
Molecular Formula
C24H36O13
Molecular Formula
C24H36O13
Num Rotatable Bonds
6
Molecular Polar Surface Area
216
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.222