Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 2Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37951
- Core Entity Id
- 60575
- Source Entity Count
- 1
- Preferred Name
- 12alpha-hydroxylimonin
- Name En
- Pubchem Id
- 5318249
- Smiles Canonical
- CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CC(C5(C36C(O6)C(=O)OC5C7=COC=C7)C)O)C)C
- Molecular Formula
- C26H30O9
- Molecular Weight
- 486.5170
- Inchikey
- LNYQZRCLGRPCFK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H30O9/c1-22(2)13-7-15(27)23(3)14(25(13)11-32-18(29)9-17(25)34-22)8-16(28)24(4)19(12-5-6-31-10-12)33-21(30)20-26(23,24)35-20/h5-6,10,13-14,16-17,19-20,28H,7-9,11H2,1-4H3
- Isomeric Smiles
- CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CC(C5(C36C(O6)C(=O)OC5C7=COC=C7)C)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.1082
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
12-alpha-Hydroxylimonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12alpha-hydroxylimonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
12alpha-hydroxylimonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
12Α-Hydroxylimonin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
12α-Hydroxylimonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
吴茱萸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU ZHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medicinal Evodia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
12-alpha-Hydroxylimonin12Α-Hydroxylimonin吴茱萸WU ZHU YUMedicinal Evodia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000709HBIN000710
Npass
NPC150423
Tcmid
1032431209
Sym Map
SMIT15870
Tcm Id
19313
Pub Chem
5318249
Tcmbank
TCMBANKIN019571TCMBANKIN059504
Etcm Ingredient
12-alpha-Hydroxylimonin
Itcmdb Generated
ITX-INGREDIENT-15B85C9F7DD9ITX-INGREDIENT-F4AFF4F6AD79
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C26H30O9/c1-22(2)13-7-15(27)23(3)14(25(13)11-32-18(29)9-17(25)34-22)8-16(28)24(4)19(12-5-6-31-10-12)33-21(30)20-26(23,24)35-20/h5-6,10,13-14,16-17,19-20,28H,7-9,11H2,1-4H3
Mol Wt
486.5170000000002
Smiles
CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CC(C5(C36C(O6)C(=O)OC5C7=COC=C7)C)O)C)C
Mol Log P
2.108199999999999
Version
v1,v2
In Ch Ikey
LNYQZRCLGRPCFK-UHFFFAOYSA-N
Suppress
0
Tcm Name
吴茱萸
Tcm Name2
WU ZHU YU
Mol2 Path
/TCM_database/2007_3d_all/10325.mol2
Reference
2, 877
Num Hdonors
1
Tcm Name En
Medicinal Evodia
Drug Likeness
0.469
Num Hacceptors
9
Isomeric Smiles
CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CC(C5(C36C(O6)C(=O)OC5C7=COC=C7)C)O)C)C
Canonical Smiles
CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CC(C5(C36C(O6)C(=O)OC5C7=COC=C7)C)O)C)C
Molecular Weight
486.190
Molecule Formula
C26H30O9
Molecular Formula
C26H30O9
Molecular Formula
C26H30O9
Molecular Formula
C26H30O9
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.969
Quantitative Estimate Of Drug Likeness（Qed）
0.469