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
- 30759
- Core Entity Id
- 37370
- Source Entity Count
- 1
- Preferred Name
- Protoanemonin hydrate glucoside
- Name En
- Pubchem Id
- 11968858
- Smiles Canonical
- CC1(C=CC(=O)O1)OC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C11H16O8
- Molecular Weight
- 276.2410
- Inchikey
- JZQKZQUAXUPXEV-YMBNTVGMSA-N
- Inchi
- InChI=1S/C11H16O8/c1-11(3-2-6(13)18-11)19-10-9(16)8(15)7(14)5(4-12)17-10/h2-3,5,7-10,12,14-16H,4H2,1H3/t5-,7-,8+,9-,10+,11?/m1/s1
- Isomeric Smiles
- CC1(C=CC(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.3679
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Protoanemonin hydrate glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Protoanemonin hydrate glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Protoanemonin hydrate glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
protoanemonin hydrate glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229194
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229194
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyuran-2-oneCHEBI:229194
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040901
Npass
NPC195128
Tcmid
17951
Pub Chem
11968858
Tcmbank
TCMBANKIN010591
Etcm Ingredient
Protoanemonin hydrate glucoside
Itcmdb Generated
ITX-INGREDIENT-665FAED4A0F9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H16O8/c1-11(3-2-6(13)18-11)19-10-9(16)8(15)7(14)5(4-12)17-10/h2-3,5,7-10,12,14-16H,4H2,1H3/t5-,7-,8+,9-,10+,11?/m1/s1
Mol Wt
276.241
Smiles
CC1(C=CC(=O)O1)OC2C(C(C(C(O2)CO)O)O)O
Mol Log P
-2.367899999999999
In Ch Ikey
JZQKZQUAXUPXEV-YMBNTVGMSA-N
Num Hdonors
4
Drug Likeness
0.421
Num Hacceptors
8
Isomeric Smiles
CC1(C=CC(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Canonical Smiles
CC1(C=CC(=O)O1)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
CHEBI:2291945-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyuran-2-one
Molecular Weight
276.080
Molecular Formula
C11H16O8
Molecular Formula
C11H16O8
Molecular Formula
C11H16O8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.020
Quantitative Estimate Of Drug Likeness（Qed）
0.421