IngredientID 7649
6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-7-methoxy-3,4-dihydro-2-naphthaldehyde
C20H20O6
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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7649
- Core Entity Id
- 11683
- Source Entity Count
- 1
- Preferred Name
- 6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-7-methoxy-3,4-dihydro-2-naphthaldehyde
- Name En
- Pubchem Id
- 85087683
- Smiles Canonical
- COC1=C(C=CC(=C1)C2C(C(=CC3=CC(=C(C=C23)O)OC)C=O)CO)O
- Molecular Formula
- C20H20O6
- Molecular Weight
- 356.3740
- Inchikey
- PATMJUOZIPKVAS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H20O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-9,15,20,22-24H,10H2,1-2H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)C2C(C(=CC3=CC(=C(C=C23)O)OC)C=O)CO)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4513
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-7-methoxy-3,4-dihydro-2-naphthaldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-7-methoxy-3,4-dihydro-2-naphthaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-7-methoxy-3,4-dihydro-2-naphthaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-7-methoxy-3,4-dihydro-2-naphthaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
AKOS032961937
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032961937
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4653230
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4653230
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AKOS032961937SCHEMBL4653230
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012400
Tcmid
10184
Pub Chem
85087683
Tcmbank
TCMBANKIN041035
Etcm Ingredient
6-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-7-methoxy-3,4-dihydro-2-naphthaldehyde
Itcmdb Generated
ITX-INGREDIENT-000A6DE52311
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H20O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-9,15,20,22-24H,10H2,1-2H3
Mol Wt
356.3740000000001
Smiles
COC1=C(C=CC(=C1)C2C(C(=CC3=CC(=C(C=C23)O)OC)C=O)CO)O
Mol Log P
2.451300000000002
In Ch Ikey
PATMJUOZIPKVAS-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/10185.mol2
Reference
4791
Num Hdonors
3
Drug Likeness
0.712
Num Hacceptors
6
Isomeric Smiles
COC1=C(C=CC(=C1)C2C(C(=CC3=CC(=C(C=C23)O)OC)C=O)CO)O
Canonical Smiles
COC1=C(C=CC(=C1)C2C(C(=CC3=CC(=C(C=C23)O)OC)C=O)CO)O
Herb Alias Names
SCHEMBL4653230AKOS032961937
Molecular Weight
356.130
Molecular Weight
356.4 g/mol
Molecular Formula
C20H20O6
Molecular Formula
C20H20O6
Molecular Formula
C20H20O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.889
Quantitative Estimate Of Drug Likeness（Qed）
0.677