IngredientID 37897
1-[2',4'-dihydroxy-3',5'-di-(3''-methylbut-2''-enyl)-6'-methoxy]phenylethanone
C19H26O4
Relationship Network
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37897
- Core Entity Id
- 60133
- Source Entity Count
- 1
- Preferred Name
- 1-[2',4'-dihydroxy-3',5'-di-(3''-methylbut-2''-enyl)-6'-methoxy]phenylethanone
- Name En
- Pubchem Id
- 14282777
- Smiles Canonical
- CC(=CCC1=C(C(=C(C(=C1O)C(=O)C)OC)CC=C(C)C)O)C
- Molecular Formula
- C19H26O4
- Molecular Weight
- 318.4130
- Inchikey
- XRXYLECRPIOJBW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H26O4/c1-11(2)7-9-14-17(21)15(10-8-12(3)4)19(23-6)16(13(5)20)18(14)22/h7-8,21-22H,9-10H2,1-6H3
- Isomeric Smiles
- CC(=CCC1=C(C(=C(C(=C1O)C(=O)C)OC)CC=C(C)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.3264
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-[2',4'-Dihydroxy-3',5'-di-(3''-methylbut-2''-enyl)-6'-methoxy]-phenylethanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-[2',4'-Dihydroxy-3',5'-di-(3''-methylbut-2''-enyl)-6'-methoxy]-phenylethanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-[2',4'-dihydroxy-3',5'-di-(3''-methylbut-2''-enyl)-6'-methoxy]phenylethanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-[2',4'-dihydroxy-3',5'-di-(3''-methylbut-2''-enyl)-6'-methoxy]phenylethanone
Role
preferred
Source
HERB_v2
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
Name
1-[2,4-dihydroxy-6-methoxy-3,5-bis(3-methyl-2-butenyl)phenyl]ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[2,4-dihydroxy-6-methoxy-3,5-bis(3-methyl-2-butenyl)phenyl]ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-[2',4'-Dihydroxy-3',5'-di-(3''-methylbut-2''-enyl)-6'-methoxy]-phenylethanone沙塘木SHA TANG MUPedunculate Acronychia1-[2,4-dihydroxy-6-methoxy-3,5-bis(3-methyl-2-butenyl)phenyl]ethanone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000648
Npass
NPC550
Tcmid
5851
Pub Chem
14282777
Tcmbank
TCMBANKIN015272TCMBANKIN026679
Etcm Ingredient
1-[2',4'-Dihydroxy-3',5'-di-(3''-methylbut-2''-enyl)-6'-methoxy]-phenylethanone
Itcmdb Generated
ITX-INGREDIENT-A40F1B4D49DDITX-INGREDIENT-DD0A03E4F228
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H26O4/c1-11(2)7-9-14-17(21)15(10-8-12(3)4)19(23-6)16(13(5)20)18(14)22/h7-8,21-22H,9-10H2,1-6H3
Mol Wt
318.4130000000001
Smiles
CC(=CCC1=C(C(=C(C(=C1O)C(=O)C)OC)CC=C(C)C)O)C
Mol Log P
4.326400000000004
In Ch Ikey
XRXYLECRPIOJBW-UHFFFAOYSA-N
Tcm Name
沙塘木
Tcm Name2
SHA TANG MU
Mol2 Path
/TCM_database/2007_3d_all/05852.mol2
Reference
2373
Num Hdonors
2
Tcm Name En
Pedunculate Acronychia
Drug Likeness
0.605
Num Hacceptors
4
Isomeric Smiles
CC(=CCC1=C(C(=C(C(=C1O)C(=O)C)OC)CC=C(C)C)O)C
Canonical Smiles
CC(=CCC1=C(C(=C(C(=C1O)C(=O)C)OC)CC=C(C)C)O)C
Herb Alias Names
1-[2,4-dihydroxy-6-methoxy-3,5-bis(3-methyl-2-butenyl)phenyl]ethanone
Molecular Weight
318.180
Molecular Formula
C19H26O4
Molecular Formula
C19H26O4
Molecular Formula
C19H26O4
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.020
Quantitative Estimate Of Drug Likeness（Qed）
0.605