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
- 6970
- Core Entity Id
- 10928
- Source Entity Count
- 1
- Preferred Name
- (?)-5-hydroxy-4-methoxy-1-tetralone
- Name En
- Pubchem Id
- 11355988
- Smiles Canonical
- COC1CCC(=O)C2=C1C(=CC=C2)O
- Molecular Formula
- C11H12O3
- Molecular Weight
- 192.2140
- Inchikey
- DLAOANUIPRSQCX-JTQLQIEISA-N
- Inchi
- InChI=1S/C11H12O3/c1-14-10-6-5-8(12)7-3-2-4-9(13)11(7)10/h2-4,10,13H,5-6H2,1H3/t10-/m0/s1
- Isomeric Smiles
- CO[C@H]1CCC(=O)C2=C1C(=CC=C2)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0562
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-5-Hydroxy-4-methoxy-1-tetralone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-5-hydroxy-4-methoxy-1-tetralone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-5-hydroxy-4-methoxy-1-tetralone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(−)-5-Hydroxy-4-methoxy-1-tetralone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黄杞
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG QI II
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ｒoxburgh Engelhardtia Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL1797382
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1797382
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R)-5-Hydroxy-4-methoxy--alpha-tetralone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4r)-5-hydroxy-4-methoxy-alpha-tetralone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)-5-hydroxy-4-methoxy-1-tetralone;(4r)-5-hydroxy-4-methoxy-α-tetralone
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(-)-5-Hydroxy-4-methoxy-1-tetralone(−)-5-Hydroxy-4-methoxy-1-tetralone黄杞HUANG QI IIＲoxburgh Engelhardtia RootCHEMBL1797382(4R)-5-Hydroxy-4-methoxy--alpha-tetralone(4r)-5-hydroxy-4-methoxy-alpha-tetralone(?)-5-hydroxy-4-methoxy-1-tetralone;(4r)-5-hydroxy-4-methoxy-α-tetralone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011614HBIN010865
Npass
NPC217756NPC104398
Tcmid
1045910460
Pub Chem
1135598811788768
Tcmbank
TCMBANKIN044286TCMBANKIN061926
Etcm Ingredient
(-)-5-Hydroxy-4-methoxy-1-tetralone(4R)-5-Hydroxy-4-methoxy--alpha-tetralone
Itcmdb Generated
ITX-INGREDIENT-90786A8F551DITX-INGREDIENT-B4CC081BAB81ITX-INGREDIENT-BBEAA06F4952
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H12O3/c1-14-10-6-5-8(12)7-3-2-4-9(13)11(7)10/h2-4,10,13H,5-6H2,1H3/t10-/m0/s1
Mol Wt
192.214
Smiles
COC1CCC(=O)C2=C1C(=CC=C2)O
Mol Log P
2.0562
In Ch Ikey
DLAOANUIPRSQCX-JTQLQIEISA-N
Tcm Name
黄杞
Tcm Name2
HUANG QI II
Mol2 Path
/TCM_database/2007_3d_all/10460.mol2
Reference
4492, 5059
Num Hdonors
1
Tcm Name En
Ｒoxburgh Engelhardtia Root
Drug Likeness
0.74
Num Hacceptors
3
Isomeric Smiles
CO[C@H]1CCC(=O)C2=C1C(=CC=C2)O
Canonical Smiles
COC1CCC(=O)C2=C1C(=CC=C2)O
Herb Alias Names
CHEMBL1797382
Molecular Weight
192.080
Molecular Formula
C11H12O3
Molecular Formula
C11H12O3
Molecular Formula
C11H12O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.841
Quantitative Estimate Of Drug Likeness（Qed）
0.740