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
- 6352
- Core Entity Id
- 10239
- Source Entity Count
- 1
- Preferred Name
- (4r)-4-hydroxy-alpha-tetralone
- Name En
- Pubchem Id
- 49836756
- Smiles Canonical
- C1CC(=O)C2=CC=CC=C2C1O
- Molecular Formula
- C10H10O2
- Molecular Weight
- 162.1880
- Inchikey
- BGPJTIXJFAGUIF-SECBINFHSA-N
- Inchi
- InChI=1S/C10H10O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-4,9,11H,5-6H2/t9-/m1/s1
- Isomeric Smiles
- C1CC(=O)C2=CC=CC=C2[C@@H]1O
- Cas Id
- Ob Score
- Mol Logp
- 1.6965
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(4R)-4-Hydroxy--alpha-tetralone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4S)-4-Hydroxy-α-tetralone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4r)-4-hydroxy-alpha-tetralone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4r)-4-hydroxy-alpha-tetralone
Role
preferred
Source
itcmdb_public
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
(4r)-4-hydroxy-α-tetralone
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL19420220
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL19420220
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S)-4-Hydroxy--alpha-tetralone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4s)-4-hydroxy-alpha-tetralone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-4-HYDROXY-ALPHA-TETRALONE
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S)-4-hydroxytetralin-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4s)-4-hydroxy-1-tetralone
Role
alias
Source
HERB_v2
Preferred
No
Name
1(2H)-Naphthalenone, 3,4-dihydro-4-hydroxy-, (4S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2281757
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14592023
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4R)-4-Hydroxy--alpha-tetralone(4S)-4-Hydroxy-α-tetralone黄杞HUANG QI IIＲoxburgh Engelhardtia Root(4r)-4-hydroxy-α-tetraloneSCHEMBL19420220(4S)-4-Hydroxy--alpha-tetralone(4s)-4-hydroxy-alpha-tetralone(-)-4-HYDROXY-ALPHA-TETRALONE(4S)-4-hydroxytetralin-1-one(4s)-4-hydroxy-1-tetralone1(2H)-Naphthalenone, 3,4-dihydro-4-hydroxy-, (4S)-CHEMBL2281757SCHEMBL14592023
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010857HBIN010888
Npass
NPC14336NPC211439
Tcmid
1074510746
Pub Chem
4983675611240662
Tcmbank
TCMBANKIN038625TCMBANKIN058576
Etcm Ingredient
(4R)-4-Hydroxy--alpha-tetralone(4S)-4-Hydroxy--alpha-tetralone
Itcmdb Generated
ITX-INGREDIENT-8E98DE459333ITX-INGREDIENT-DA65269F5A22ITX-INGREDIENT-05BC8E1D7EFC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H10O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-4,9,11H,5-6H2/t9-/m1/s1
Mol Wt
162.188
Smiles
C1CC(=O)C2=CC=CC=C2C1O
Mol Log P
1.6965
In Ch Ikey
BGPJTIXJFAGUIF-SECBINFHSA-N
Tcm Name
黄杞
Tcm Name2
HUANG QI II
Mol2 Path
/TCM_database/2007_3d_all/10747.mol2
Reference
4321, 4492, 5059
Num Hdonors
1
Tcm Name En
Ｒoxburgh Engelhardtia Root
Drug Likeness
0.63
Num Hacceptors
2
Isomeric Smiles
C1CC(=O)C2=CC=CC=C2[C@@H]1O
Canonical Smiles
C1CC(=O)C2=CC=CC=C2C1O
Herb Alias Names
SCHEMBL19420220
Molecular Weight
162.070
Molecular Formula
C10H10O2
Molecular Formula
C10H10O2
Molecular Formula
C10H10O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.931
Quantitative Estimate Of Drug Likeness（Qed）
0.630