Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20593
- Core Entity Id
- 26071
- Source Entity Count
- 1
- Preferred Name
- Goniothalamin epoxide
- Name En
- Pubchem Id
- 11042149
- Smiles Canonical
- C1C=CC(=O)OC1C2C(O2)C3=CC=CC=C3
- Molecular Formula
- C13H12O3
- Molecular Weight
- 216.2360
- Inchikey
- GMKNQTQLCWOLSD-WXHSDQCUSA-N
- Inchi
- InChI=1S/C13H12O3/c14-11-8-4-7-10(15-11)13-12(16-13)9-5-2-1-3-6-9/h1-6,8,10,12-13H,7H2/t10-,12+,13+/m1/s1
- Isomeric Smiles
- C1C=CC(=O)O[C@H]1[C@H]2[C@@H](O2)C3=CC=CC=C3
- Cas Id
- Ob Score
- Mol Logp
- 1.9982
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Goniothalamin epoxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Goniothalamin epoxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Goniothalamin epoxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
goniothalamin epoxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R)-2-((2S,3S)-3-phenyloxiran-2-yl)-2,3-dihydropyran-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-[(2S,3S)-3-Phenyloxiran-2-yl]-2,3-dihydropyran-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
110011-51-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
110011-51-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL468242
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL468242
Role
alias
Source
HERB_v2
Preferred
No
Name
Isogoniothalamin epoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isogoniothalamin epoxide
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R)-2-((2S,3S)-3-phenyloxiran-2-yl)-2,3-dihydropyran-6-one(2R)-2-[(2S,3S)-3-Phenyloxiran-2-yl]-2,3-dihydropyran-6-one110011-51-3CHEMBL468242Isogoniothalamin epoxide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028325
Npass
NPC98911
Tcmid
8947
Pub Chem
11042149
Tcmbank
TCMBANKIN042574
Etcm Ingredient
Goniothalamin epoxide
Itcmdb Generated
ITX-INGREDIENT-21FEEE34BC80
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H12O3/c14-11-8-4-7-10(15-11)13-12(16-13)9-5-2-1-3-6-9/h1-6,8,10,12-13H,7H2/t10-,12+,13+/m1/s1
Mol Wt
216.236
Smiles
C1C=CC(=O)OC1C2C(O2)C3=CC=CC=C3
Mol Log P
1.9982
In Ch Ikey
GMKNQTQLCWOLSD-WXHSDQCUSA-N
Mol2 Path
/TCM_database/2007_3d_all/08948.mol2
Reference
4686, 5056
Num Hdonors
0
Drug Likeness
0.56
Num Hacceptors
3
Isomeric Smiles
C1C=CC(=O)O[C@H]1[C@H]2[C@@H](O2)C3=CC=CC=C3
Canonical Smiles
C1C=CC(=O)OC1C2C(O2)C3=CC=CC=C3
Herb Alias Names
(2R)-2-[(2S,3S)-3-Phenyloxiran-2-yl]-2,3-dihydropyran-6-one(2R)-2-((2S,3S)-3-phenyloxiran-2-yl)-2,3-dihydropyran-6-oneIsogoniothalamin epoxideCHEMBL468242110011-51-3
Molecular Weight
216.080
Molecular Weight
216.23 g/mol
Molecular Formula
C13H12O3
Molecular Formula
C13H12O3
Molecular Formula
C13H12O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.896
Quantitative Estimate Of Drug Likeness（Qed）
0.560