Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5301
- Core Entity Id
- 9080
- Source Entity Count
- 1
- Preferred Name
- (3s)-3-hydroxyatractylenolide iii3-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 10928051
- Smiles Canonical
- CC1=C2CC3C(=C)C(CCC3(CC2(OC1=O)O)C)OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C21H30O9
- Molecular Weight
- 426.4620
- Inchikey
- FJROEPPXQDZORC-BMYZHNRGSA-N
- Inchi
- InChI=1S/C21H30O9/c1-9-11-6-12-10(2)18(26)30-21(12,27)8-20(11,3)5-4-13(9)28-19-17(25)16(24)15(23)14(7-22)29-19/h11,13-17,19,22-25,27H,1,4-8H2,2-3H3/t11-,13-,14+,15+,16-,17+,19+,20+,21-/m0/s1
- Isomeric Smiles
- CC1=C2C[C@H]3C(=C)[C@H](CC[C@@]3(C[C@@]2(OC1=O)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5003
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3S)-3-Hydroxyatractylenolide III 3-O--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3s)-3-hydroxyatractylenolide iii3-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s)-3-hydroxyatractylenolide iii3-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(3S)-3-Hydroxyatractylenolide III 3-O--beta-D-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009613
Npass
NPC289559
Tcmid
9805
Pub Chem
10928051
Etcm Ingredient
(3S)-3-Hydroxyatractylenolide III 3-O--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-28ED05A3E2B7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O9/c1-9-11-6-12-10(2)18(26)30-21(12,27)8-20(11,3)5-4-13(9)28-19-17(25)16(24)15(23)14(7-22)29-19/h11,13-17,19,22-25,27H,1,4-8H2,2-3H3/t11-,13-,14+,15+,16-,17+,19+,20+,21-/m0/s1
Mol Wt
426.462
Mol Log P
-0.5002999999999995
In Ch Ikey
FJROEPPXQDZORC-BMYZHNRGSA-N
Num Hdonors
5
Drug Likeness
0.229
Num Hacceptors
9
Isomeric Smiles
CC1=C2C[C@H]3C(=C)[C@H](CC[C@@]3(C[C@@]2(OC1=O)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Canonical Smiles
CC1=C2CC3C(=C)C(CCC3(CC2(OC1=O)O)C)OC4C(C(C(C(O4)CO)O)O)O
Molecular Weight
426.190
Molecular Formula
C21H30O9
Molecular Formula
C21H30O9
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.951
Quantitative Estimate Of Drug Likeness（Qed）
0.229