Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30811
- Core Entity Id
- 37429
- Source Entity Count
- 1
- Preferred Name
- Prupersin a
- Name En
- Pubchem Id
- 102227208
- Smiles Canonical
- C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OCC(C(C3=CC=C(C=C3)O)O)O)O)O)O
- Molecular Formula
- C22H26O10
- Molecular Weight
- 450.4400
- Inchikey
- VBTGIZRDDFBNLB-UEDCKECHSA-N
- Inchi
- InChI=1S/C22H26O10/c23-14-8-6-12(7-9-14)17(25)15(24)10-31-22-20(28)19(27)18(26)16(32-22)11-30-21(29)13-4-2-1-3-5-13/h1-9,15-20,22-28H,10-11H2/t15?,16-,17?,18-,19+,20-,22-/m1/s1
- Isomeric Smiles
- C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC(C(C3=CC=C(C=C3)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5323
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Prupersin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Prupersin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Prupersin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Prupersin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
prupersinA
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Prupersin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Prupersin C
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
prupersinAPrupersinPrupersin C
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040973HBIN040972HBIN040975
Npass
NPC93151
Tcmid
389473894838950
Sym Map
SMIT26290SMIT26289
Pub Chem
102227208
Tcmbank
TCMBANKIN001008TCMBANKIN058296
Etcm Ingredient
prupersinA
Itcmdb Generated
ITX-INGREDIENT-0EC87C3E45CAITX-INGREDIENT-108B5B022701ITX-INGREDIENT-69F8D1BDEA72
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H26O10/c23-14-8-6-12(7-9-14)17(25)15(24)10-31-22-20(28)19(27)18(26)16(32-22)11-30-21(29)13-4-2-1-3-5-13/h1-9,15-20,22-28H,10-11H2/t15?,16-,17?,18-,19+,20-,22-/m1/s1
Mol Wt
450.4400000000001
Smiles
C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OCC(C(C3=CC=C(C=C3)O)O)O)O)O)O
Mol Log P
-0.5323000000000004
Version
v2
In Ch Ikey
VBTGIZRDDFBNLB-UEDCKECHSA-N
Suppress
0
Num Hdonors
6
Drug Likeness
0.288
Num Hacceptors
10
Isomeric Smiles
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC(C(C3=CC=C(C=C3)O)O)O)O)O)O
Canonical Smiles
C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OCC(C(C3=CC=C(C=C3)O)O)O)O)O)O
Molecular Weight
450.150
Molecular Weight
450.4 g/mol
Molecular Formula
C22H26O10
Molecular Formula
C22H26O10
Molecular Formula
C22H26O10
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.288