Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 47605
- Core Entity Id
- 90616
- Source Entity Count
- 1
- Preferred Name
- Paeoniflorin Sulfonate
- Name En
- Pubchem Id
- 101382399
- Smiles Canonical
- C([H])([H])([H])[C@]12[C@](O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])([C@](C([H])([H])OC(c4c([H])c([H])c([H])c([H])c4[H])=O)([C@@]([H])(O5)O1)[C@]6([H])[C@@] 5(OS(O[H])=O)C2([H])[H])C6([H])[H]
- Molecular Formula
- C23H28O13S
- Molecular Weight
- 545.0000
- Inchikey
- RJAGIUOUMHCXKT-HEQFYZJVSA-N
- Inchi
- InChI=1S/C23H28O14S/c1-20-9-22(37-38(29,30)31)13-7-23(20,34-18-16(27)15(26)14(25)12(8-24)33-18)21(13,19(35-20)36-22)10-32-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27H,7-10H2,1H3,(H,29,30,31)/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22+,23+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.0000
- Num H Donors
- 5
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 210.0000
- Molecular Volume
- 330.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Paeoniflorin Sulfonate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
paeoniflorin sulfonate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
paeoniflorin sulfonate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
茯苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Poria cocos
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
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
茯苓Poria cocos4.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinal
Cross References
Trusted external identifiers retained for this final record.
Sym Map
SMIT25980
Pub Chem
101382399
Tcmbank
TCMBANKIN025682
Etcm Ingredient
paeoniflorin sulfonate
Itcmdb Generated
ITX-INGREDIENT-3A60EB41E392ITX-INGREDIENT-5C2820EEF974ITX-INGREDIENT-C64A12E2AACA
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients
Alog P
-1
Smiles
C([H])([H])([H])[C@]12[C@](O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])([C@](C([H])([H])OC(c4c([H])c([H])c([H])c([H])c4[H])=O)([C@@]([H])(O5)O1)[C@]6([H])[C@@]
5(OS(O[H])=O)C2([H])[H])C6([H])[H]
37 Flag
37
C Count
23
N Count
0
O Count
13
P Count
0
S Count
1
Version
v2
Suppress
0
Tcm Name
茯苓
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/茯苓/Structure/paeoniflorin sulfonate.mol2
Tcm Name En
Poria cocos
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
1.利水消肿药(11-11)
Num H Donors
5
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal
Num H Acceptors
13
Molecular Weight
544.130
Molecular Volume
330
Molecular Weight
545
Molecule Formula
C23H27O13S|C23H28O13S|C23H28O14S
Molecular Formula
C23H28O13S
Molecular Formula
C23H28O13S
Num Rotatable Bonds
9
Molecular Polar Surface Area
210
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.194