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
- 23661
- Core Entity Id
- 29486
- Source Entity Count
- 1
- Preferred Name
- Kamolonol
- Name En
- Pubchem Id
- 102428619
- Smiles Canonical
- CC1CC(C2(C(C(=O)CCC2C1(C)COC3=CC4=C(C=C3)C=CC(=O)O4)C)C)O
- Molecular Formula
- C24H30O5
- Molecular Weight
- 398.4990
- Inchikey
- XYUJBOZUFFMPGO-ZWJXAUIJSA-N
- Inchi
- InChI=1S/C24H30O5/c1-14-11-21(26)24(4)15(2)18(25)8-9-20(24)23(14,3)13-28-17-7-5-16-6-10-22(27)29-19(16)12-17/h5-7,10,12,14-15,20-21,26H,8-9,11,13H2,1-4H3/t14-,15+,20+,21-,23-,24-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@H]([C@@]2([C@H](C(=O)CC[C@H]2[C@]1(C)COC3=CC4=C(C=C3)C=CC(=O)O4)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.2003
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kamolonol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Kamolonol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kamolonol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kamolonol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kamolonol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kamolonol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
阿魏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
A WEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asafetida Giantfennel Resin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7-(((1R,2R,4R,4aS,5R,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl)methoxy)chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-[[(1R,2R,4R,4aS,5R,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
94898-76-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
94898-76-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175187
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175187
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1077965
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1077965
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701318574
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701318574
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
阿魏A WEIAsafetida Giantfennel Resin7-(((1R,2R,4R,4aS,5R,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl)methoxy)chromen-2-one7-[[(1R,2R,4R,4aS,5R,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one94898-76-7CHEBI:175187CHEMBL1077965DTXSID701318574
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032025
Tcmid
12123
Sym Map
SMIT24916
Pub Chem
10242861946883037
Tcmbank
TCMBANKIN043227
Etcm Ingredient
Kamolonol
Itcmdb Generated
ITX-INGREDIENT-B90B7100DE1AITX-INGREDIENT-C1C09F7F6391
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C24H30O5/c1-14-11-21(26)24(4)15(2)18(25)8-9-20(24)23(14,3)13-28-17-7-5-16-6-10-22(27)29-19(16)12-17/h5-7,10,12,14-15,20-21,26H,8-9,11,13H2,1-4H3/t14-,15+,20+,21-,23-,24-/m1/s1
Mol Wt
398.4990000000001
Mol Log P
4.200300000000004
Version
v2
In Ch Ikey
XYUJBOZUFFMPGO-ZWJXAUIJSA-N
Suppress
0
Tcm Name
阿魏
Tcm Name2
A WEI
Mol2 Path
/TCM_database/2007_3d_all/12127.mol2
Reference
660
Num Hdonors
1
Tcm Name En
Asafetida Giantfennel Resin
Drug Likeness
0.784
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1C[C@H]([C@@]2([C@H](C(=O)CC[C@H]2[C@]1(C)COC3=CC4=C(C=C3)C=CC(=O)O4)C)C)O
Canonical Smiles
CC1CC(C2(C(C(=O)CCC2C1(C)COC3=CC4=C(C=C3)C=CC(=O)O4)C)C)O
Herb Alias Names
94898-76-77-[[(1R,2R,4R,4aS,5R,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one7-(((1R,2R,4R,4aS,5R,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl)methoxy)chromen-2-oneCHEMBL1077965CHEBI:175187DTXSID701318574
Molecular Weight
398.210
Molecular Weight
398.5 g/mol
Molecular Formula
C24H30O5
Molecular Formula
C24H30O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.849
Quantitative Estimate Of Drug Likeness（Qed）
0.784