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: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44215
- Core Entity Id
- 87226
- Source Entity Count
- 1
- Preferred Name
- (-)-pinoresinol 4,4'-di-O-beta-D-glucopyranoside
- Name En
- Pubchem Id
- 162971308
- Smiles Canonical
- COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Molecular Formula
- C32H42O16
- Molecular Weight
- 683.0000
- Inchikey
- ZJSJQWDXAYNLNS-ZOMMCOJPSA-N
- Inchi
- InChI=1S/C32H42O16/c1-41-19-7-13(3-5-17(19)45-31-27(39)25(37)23(35)21(9-33)47-31)29-15-11-44-30(16(15)12-43-29)14-4-6-18(20(8-14)42-2)46-32-28(40)26(38)24(36)22(10-34)48-32/h3-8,15-16,21-40H,9-12H2,1-2H3/t15-,16-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,31+,32+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -2.0000
- Num H Donors
- 8
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 10
- Drug Likeness
- Polar Surface Area
- 236.0000
- Molecular Volume
- 435.0000
- Alogp
- -2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-pinoresinol 4,4'-di-O-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-pinoresinol 4,4'-di-O-beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
垂盆草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sedum sarmentosum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
垂盆草Sedum sarmentosum4.利水渗湿药(27-27)dampness-resolving medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN014251
Etcm Ingredient
(-)-pinoresinol 4,4'-di-O-beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-5589DD70FC17ITX-INGREDIENT-C98BF78735AF
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-2
Smiles
c1([C@]2([H])OC([H])([H])[C@@]([H])([C@]([H])(c3c([H])c(OC([H])([H])[H])c(O[C@@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])c([H])c3[H])OC5([H])[H])[C@]25[H])c([H])
c(OC([H])([H])[H])c(O[C@@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])c([H])c1[H]
37 Flag
37
C Count
32
N Count
0
O Count
16
P Count
0
S Count
0
Tcm Name
垂盆草
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/垂盆草/structure/3D/(-)-pinoresinol 4,4'-di-O-beta-D-glucopyranoside.mol2
Tcm Name En
Sedum sarmentosum
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
3.利水退黄药(5-5)
Num H Donors
8
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and anti-icteric medicinal
Num H Acceptors
16
Molecular Weight
682.250
Molecular Volume
435
Molecular Weight
683
Molecular Formula
C32H42O16
Molecular Formula
C32H42O16
Num Rotatable Bonds
10
Molecular Polar Surface Area
236
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.137