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
- 6358
- Core Entity Id
- 10246
- Source Entity Count
- 1
- Preferred Name
- (4r)-5,8-dihydroxy-4-methoxy-alpha-tetralone
- Name En
- Pubchem Id
- 11171801
- Smiles Canonical
- COC1CCC(=O)C2=C(C=CC(=C12)O)O
- Molecular Formula
- C11H12O4
- Molecular Weight
- 208.2130
- Inchikey
- JDFAAKGOCYRYTJ-SECBINFHSA-N
- Inchi
- InChI=1S/C11H12O4/c1-15-9-5-4-7(13)10-6(12)2-3-8(14)11(9)10/h2-3,9,12,14H,4-5H2,1H3/t9-/m1/s1
- Isomeric Smiles
- CO[C@@H]1CCC(=O)C2=C(C=CC(=C12)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7618
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(4R)-5,8-Dihydroxy-4-methoxy--alpha-tetralone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4S)-5,8-Dihydroxy-4-methoxy-α-tetralone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4r)-5,8-dihydroxy-4-methoxy-alpha-tetralone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4r)-5,8-dihydroxy-4-methoxy-alpha-tetralone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4S)-5,8-Dihydroxy-4-methoxy--alpha-tetralone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4s)-5,8-dihydroxy-4-methoxy-alpha-tetralone
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(4R)-5,8-Dihydroxy-4-methoxy--alpha-tetralone(4S)-5,8-Dihydroxy-4-methoxy-α-tetralone(4S)-5,8-Dihydroxy-4-methoxy--alpha-tetralone(4s)-5,8-dihydroxy-4-methoxy-alpha-tetralone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010864HBIN010895
Npass
NPC185900NPC30808
Tcmid
60056006
Pub Chem
1117180111160078
Tcmbank
TCMBANKIN034027TCMBANKIN061925
Etcm Ingredient
(4R)-5,8-Dihydroxy-4-methoxy--alpha-tetralone(4S)-5,8-Dihydroxy-4-methoxy--alpha-tetralone
Itcmdb Generated
ITX-INGREDIENT-76CD9C5AA839ITX-INGREDIENT-EAE934848F0BITX-INGREDIENT-C0FB5ACFF5DC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H12O4/c1-15-9-5-4-7(13)10-6(12)2-3-8(14)11(9)10/h2-3,9,12,14H,4-5H2,1H3/t9-/m1/s1
Mol Wt
208.213
Smiles
COC1CCC(=O)C2=C(C=CC(=C12)O)O
Mol Log P
1.7618
In Ch Ikey
JDFAAKGOCYRYTJ-SECBINFHSA-N
Tcm Name
东北胡桃
Tcm Name2
DONG BEI HU TAO
Mol2 Path
/TCM_database/2007_3d_all/06007.mol2
Reference
4492
Num Hdonors
2
Tcm Name En
Northeast Walnut*
Drug Likeness
0.69
Num Hacceptors
4
Isomeric Smiles
CO[C@@H]1CCC(=O)C2=C(C=CC(=C12)O)O
Canonical Smiles
COC1CCC(=O)C2=C(C=CC(=C12)O)O
Molecular Weight
208.070
Molecular Formula
C11H12O4
Molecular Formula
C11H12O4
Molecular Formula
C11H12O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.069
Quantitative Estimate Of Drug Likeness（Qed）
0.690