IngredientID 37895
1-[2',4'-dihydroxy-3'-(3''-methylbut-2''-enyl)-5'-(1'''-ethoxy-3'''-methylbutyl)-6'-methoxy]-phenylethanone
C21H32O5
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37895
- Core Entity Id
- 60118
- Source Entity Count
- 1
- Preferred Name
- 1-[2',4'-dihydroxy-3'-(3''-methylbut-2''-enyl)-5'-(1'''-ethoxy-3'''-methylbutyl)-6'-methoxy]-phenylethanone
- Name En
- Pubchem Id
- 100943939
- Smiles Canonical
- CCOC(CC(C)C)C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)OC
- Molecular Formula
- C21H32O5
- Molecular Weight
- 364.4820
- Inchikey
- JZJAUZDXYVTXQG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H32O5/c1-8-26-16(11-13(4)5)18-20(24)15(10-9-12(2)3)19(23)17(14(6)22)21(18)25-7/h9,13,16,23-24H,8,10-11H2,1-7H3
- Isomeric Smiles
- CCOC(CC(C)C)C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.9414
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-[2',4'-Dihydroxy-3'-(3''-methylbut-2''-enyl)-5'-(1'''-ethoxy-3'''-methylbutyl)-6'-methoxy]phenylethanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-[2',4'-Dihydroxy-3'-(3''-methylbut-2''-enyl)-5'-(1'''-ethoxy-3'''-methylbutyl)-6'-methoxy]phenylethanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-[2',4'-dihydroxy-3'-(3''-methylbut-2''-enyl)-5'-(1'''-ethoxy-3'''-methylbutyl)-6'-methoxy]-phenylethanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-[2',4'-dihydroxy-3'-(3''-methylbut-2''-enyl)-5'-(1'''-ethoxy-3'''-methylbutyl)-6'-methoxy]-phenylethanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
沙塘木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHA TANG MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pedunculate Acronychia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-[2',4'-Dihydroxy-3'-(3''-methylbut-2''-enyl)-5'-(1'''-ethoxy-3'''-methylbutyl)-6'-methoxy]phenylethanone沙塘木SHA TANG MUPedunculate Acronychia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000646
Tcmid
6021
Pub Chem
100943939
Tcmbank
TCMBANKIN017056TCMBANKIN017845
Etcm Ingredient
1-[2',4'-Dihydroxy-3'-(3''-methylbut-2''-enyl)-5'-(1'''-ethoxy-3'''-methylbutyl)-6'-methoxy]phenylethanone
Itcmdb Generated
ITX-INGREDIENT-D082A0CA969BITX-INGREDIENT-FE471FD5C41C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H32O5/c1-8-26-16(11-13(4)5)18-20(24)15(10-9-12(2)3)19(23)17(14(6)22)21(18)25-7/h9,13,16,23-24H,8,10-11H2,1-7H3
Mol Wt
364.4820000000001
Smiles
CCOC(CC(C)C)C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)OC
Mol Log P
4.941400000000006
In Ch Ikey
JZJAUZDXYVTXQG-UHFFFAOYSA-N
Tcm Name
沙塘木
Tcm Name2
SHA TANG MU
Mol2 Path
/TCM_database/2007_3d_all/06022.mol2
Reference
2373
Num Hdonors
2
Tcm Name En
Pedunculate Acronychia
Drug Likeness
0.479
Num Hacceptors
5
Isomeric Smiles
CCOC(CC(C)C)C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)OC
Canonical Smiles
CCOC(CC(C)C)C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)OC
Molecular Weight
364.220
Molecular Formula
C21H32O5
Molecular Formula
C21H32O5
Molecular Formula
C21H32O5
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.484
Quantitative Estimate Of Drug Likeness（Qed）
0.479