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
- 2882
- Core Entity Id
- 6394
- Source Entity Count
- 1
- Preferred Name
- (2s)-pinocembrin7-o-[beta-d-apiosyl(1→2)]-beta-d-glucoside
- Name En
- Pubchem Id
- 21579629
- Smiles Canonical
- C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(CO)O)O)C5=CC=CC=C5
- Molecular Formula
- C26H30O13
- Molecular Weight
- 550.5130
- Inchikey
- WNKDLCHGGNSGDV-WJPYRASCSA-N
- Inchi
- InChI=1S/C26H30O13/c27-9-18-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-18)36-13-6-14(29)19-15(30)8-16(37-17(19)7-13)12-4-2-1-3-5-12/h1-7,16,18,20-25,27-29,31-34H,8-11H2/t16-,18+,20+,21-,22+,23-,24+,25-,26+/m0/s1
- Isomeric Smiles
- C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)C5=CC=CC=C5
- Cas Id
- Ob Score
- Mol Logp
- -1.2577
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-Pinocembrin 7-O-[-beta-D-apiosyl(1->2)]--beta-D-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s)-pinocembrin7-o-[beta-d-apiosyl(1→2)]-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-pinocembrin7-o-[beta-d-apiosyl(1→2)]-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(2S)-Pinocembrin 7-O-[-beta-D-apiosyl(1->2)]--beta-D-glucoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006821
Npass
NPC52240
Tcmid
17391
Pub Chem
21579629
Etcm Ingredient
(2S)-Pinocembrin 7-O-[-beta-D-apiosyl(1->2)]--beta-D-glucoside
Itcmdb Generated
ITX-INGREDIENT-D5A371C60B44
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H30O13/c27-9-18-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-18)36-13-6-14(29)19-15(30)8-16(37-17(19)7-13)12-4-2-1-3-5-12/h1-7,16,18,20-25,27-29,31-34H,8-11H2/t16-,18+,20+,21-,22+,23-,24+,25-,26+/m0/s1
Mol Wt
550.5130000000004
Mol Log P
-1.257699999999999
In Ch Ikey
WNKDLCHGGNSGDV-WJPYRASCSA-N
Num Hdonors
7
Drug Likeness
0.215
Num Hacceptors
13
Isomeric Smiles
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)C5=CC=CC=C5
Canonical Smiles
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(CO)O)O)C5=CC=CC=C5
Molecular Weight
550.170
Molecular Formula
C26H30O13
Molecular Formula
C26H30O13
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.215