Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39058
- Core Entity Id
- 70224
- Source Entity Count
- 1
- Preferred Name
- 1-(7-hydroxy-2,6-dimethyl-1-naphthyl)-4-me-thyl-3-pentanone
- Name En
- Pubchem Id
- 11529140
- Smiles Canonical
- CC1=C(C2=C(C=C1)C=C(C(=C2)O)C)CCC(=O)C(C)C
- Molecular Formula
- C18H22O2
- Molecular Weight
- 270.3720
- Inchikey
- GWIKNMRFHCFVPY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H22O2/c1-11(2)17(19)8-7-15-12(3)5-6-14-9-13(4)18(20)10-16(14)15/h5-6,9-11,20H,7-8H2,1-4H3
- Isomeric Smiles
- CC1=C(C2=C(C=C1)C=C(C(=C2)O)C)CCC(=O)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.3199
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-(7-Hydroxy-2,6-dimethyl-1-naphthyl)-4-methyl-3-pentanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-(7-Hydroxy-2,6-dimethyl-1-naphthyl)-4-methyl-3-pentanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(7-hydroxy-2,6-dimethyl-1-naphthyl)-4-me-thyl-3-pentanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(7-hydroxy-2,6-dimethyl-1-naphthyl)-4-me-thyl-3-pentanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
一叶秋
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YI YE QIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Suffrutescent Securinega
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(7-hydroxy-2,6-dimethyl-1-naphthyl)-4-methyl-3-pentanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(7-hydroxy-2,6-dimethyl-1-naphthyl)-4-methyl-3-pentanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(7-hydroxy-2,6-dimethylnaphthalen-1-yl)-4-methylpentan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(7-hydroxy-2,6-dimethylnaphthalen-1-yl)-4-methylpentan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
HDNMP cpd
Role
alias
Source
itcmdb_public
Preferred
No
Name
HDNMP cpd
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(7-Hydroxy-2,6-dimethyl-1-naphthyl)-4-methyl-3-pentanone一叶秋YI YE QIUSuffrutescent Securinega1-(7-hydroxy-2,6-dimethylnaphthalen-1-yl)-4-methylpentan-3-oneHDNMP cpd
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002054
Npass
NPC62065
Tcmid
10051
Pub Chem
11529140
Tcmbank
TCMBANKIN003027TCMBANKIN018251
Etcm Ingredient
1-(7-Hydroxy-2,6-dimethyl-1-naphthyl)-4-methyl-3-pentanone
Itcmdb Generated
ITX-INGREDIENT-1371AAF0F614ITX-INGREDIENT-BFED107DB81B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H22O2/c1-11(2)17(19)8-7-15-12(3)5-6-14-9-13(4)18(20)10-16(14)15/h5-6,9-11,20H,7-8H2,1-4H3
Mol Wt
270.372
Smiles
CC1=C(C2=C(C=C1)C=C(C(=C2)O)C)CCC(=O)C(C)C
Mol Log P
4.319940000000003
In Ch Ikey
GWIKNMRFHCFVPY-UHFFFAOYSA-N
Tcm Name
一叶秋
Tcm Name2
YI YE QIU
Mol2 Path
/TCM_database/2007_3d_all/10052.mol2
Reference
4544
Num Hdonors
1
Tcm Name En
Suffrutescent Securinega
Drug Likeness
0.898
Num Hacceptors
2
Isomeric Smiles
CC1=C(C2=C(C=C1)C=C(C(=C2)O)C)CCC(=O)C(C)C
Canonical Smiles
CC1=C(C2=C(C=C1)C=C(C(=C2)O)C)CCC(=O)C(C)C
Herb Alias Names
1-(7-hydroxy-2,6-dimethyl-1-naphthyl)-4-methyl-3-pentanone1-(7-hydroxy-2,6-dimethylnaphthalen-1-yl)-4-methylpentan-3-oneHDNMP cpd
Molecular Weight
270.160
Molecular Weight
270.4 g/mol
Molecular Formula
C18H22O2
Molecular Formula
C18H22O2
Molecular Formula
C18H22O2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.849
Quantitative Estimate Of Drug Likeness（Qed）
0.898