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
- 23381
- Core Entity Id
- 29172
- Source Entity Count
- 1
- Preferred Name
- Junosmarin
- Name En
- Pubchem Id
- 14055878
- Smiles Canonical
- CC(C)CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)O
- Molecular Formula
- C19H22O6
- Molecular Weight
- 346.3790
- Inchikey
- GWZZKJQYTUFZHD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H22O6/c1-10(2)9-14(21)24-18-16(22)15-12(25-19(18,3)4)7-5-11-6-8-13(20)23-17(11)15/h5-8,10,16,18,22H,9H2,1-4H3
- Isomeric Smiles
- CC(C)CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9553
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Junosmarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Junosmarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Junosmarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Junosmarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
立花橘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LI HUA JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Tachibana
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-]chromen-9-yl) 3-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-]chromen-9-yl) 3-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175388
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175388
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
立花橘LI HUA JUJapanese Tachibana(10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-]chromen-9-yl) 3-methylbutanoateCHEBI:175388
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031670
Tcmid
11967
Pub Chem
14055878
Tcmbank
TCMBANKIN036954TCMBANKIN059232
Etcm Ingredient
Junosmarin
Itcmdb Generated
ITX-INGREDIENT-E1F9D46AA8A5ITX-INGREDIENT-F06FD105492D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H22O6/c1-10(2)9-14(21)24-18-16(22)15-12(25-19(18,3)4)7-5-11-6-8-13(20)23-17(11)15/h5-8,10,16,18,22H,9H2,1-4H3
Mol Wt
346.3790000000001
Smiles
CC(C)CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)O
Mol Log P
2.955300000000002
In Ch Ikey
GWZZKJQYTUFZHD-UHFFFAOYSA-N
Tcm Name
立花橘
Tcm Name2
LI HUA JU
Mol2 Path
/TCM_database/2007_3d_all/11970.mol2
Reference
5048
Num Hdonors
1
Tcm Name En
Japanese Tachibana
Drug Likeness
0.679
Num Hacceptors
6
Isomeric Smiles
CC(C)CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)O
Canonical Smiles
CC(C)CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)O
Herb Alias Names
CHEBI:175388(10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-]chromen-9-yl) 3-methylbutanoate
Molecular Weight
346.140
Molecular Weight
346.4 g/mol
Molecular Formula
C19H22O6
Molecular Formula
C19H22O6
Molecular Formula
C19H22O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.037
Quantitative Estimate Of Drug Likeness（Qed）
0.679