ITCMDBv1
IngredientID 5535

4-(3,4-dimethoxyphenyl)-6-hydroxy-5-methoxynaphthalene-2-carbaldehyde

C20H18O5

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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5535
Core Entity Id
9343
Source Entity Count
1
Preferred Name
4-(3,4-dimethoxyphenyl)-6-hydroxy-5-methoxynaphthalene-2-carbaldehyde
Name En
Pubchem Id
21592421
Smiles Canonical
COC1=C(C=C(C=C1)C2=C3C(=CC(=C2)C=O)C=CC(=C3OC)O)OC
Molecular Formula
C20H18O5
Molecular Weight
338.3590
Inchikey
IBFBBRQOIORQJM-UHFFFAOYSA-N
Inchi
InChI=1S/C20H18O5/c1-23-17-7-5-13(10-18(17)24-2)15-9-12(11-21)8-14-4-6-16(22)20(25-3)19(14)15/h4-11,22H,1-3H3
Isomeric Smiles
COC1=C(C=C(C=C1)C2=C3C(=CC(=C2)C=O)C=CC(=C3OC)O)OC
Cas Id
Ob Score
79.1699
Mol Logp
4.0507
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
5
Drug Likeness
0.7110
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
4-(3,4-Dimethoxyphenyl)-6-Hydroxy-5-Methoxynaphthalene-2-Carbaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-(3,4-dimethoxyphenyl)-6-hydroxy-5-methoxynaphthalene-2-carbaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-(3,4-dimethoxyphenyl)-6-hydroxy-5-methoxynaphthalene-2-carbaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-(3,4-dimethoxyphenyl)-6-hydroxy-5-methoxynaphthalene-2-carbaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-(3,4-dimethoxyphenyl)-6-hydroxy-5-methoxynaphthalene-2-carbaldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
261903-75-7
Role
alias
Source
HERB_v2
Preferred
No
Name
261903-75-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(3,4-dimethoxyphenyl)-6-hydroxy-5-methoxy-2-naphthalenecarboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3,4-dimethoxyphenyl)-6-hydroxy-5-methoxy-naphthalene-2-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL479112
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL479112
Role
alias
Source
HERB_v2
Preferred
No
Name
vitrofolal A
Role
alias
Source
HERB_v2
Preferred
No
Name
vitrofolal A
Role
alias
Source
itcmdb_public
Preferred
No
Name
vitrofolal a
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

261903-75-74-(3,4-dimethoxyphenyl)-6-hydroxy-5-methoxy-2-naphthalenecarboxaldehyde4-(3,4-dimethoxyphenyl)-6-hydroxy-5-methoxy-naphthalene-2-carbaldehydeCHEMBL479112vitrofolal A

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009899HBIN048136
Npass
NPC153982
Tcmid
22574
Tcmsp
MOL011938
Sym Map
SMIT12768
Pub Chem
21592421
Tcmbank
TCMBANKIN023120TCMBANKIN038246
Etcm Ingredient
4-(3,4-dimethoxyphenyl)-6-hydroxy-5-methoxynaphthalene-2-carbaldehyde
Itcmdb Generated
ITX-INGREDIENT-EE370241DBBA

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H18O5/c1-23-17-7-5-13(10-18(17)24-2)15-9-12(11-21)8-14-4-6-16(22)20(25-3)19(14)15/h4-11,22H,1-3H3
Mol Wt
338.3590000000001
Smiles
COC1=C(C=C(C=C1)C2=C3C(=CC(=C2)C=O)C=CC(=C3OC)O)OC
Mol Log P
4.050700000000003
Version
v1,v2
In Ch Ikey
IBFBBRQOIORQJM-UHFFFAOYSA-N
Ob Score
79.16988279.1698824379.17
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/22590.mol2
Reference
3052
Num Hdonors
1
Drug Likeness
0.711
Num Hacceptors
5
Isomeric Smiles
COC1=C(C=C(C=C1)C2=C3C(=CC(=C2)C=O)C=CC(=C3OC)O)OC
Molecule Weight
338.38
Canonical Smiles
COC1=C(C=C(C=C1)C2=C3C(=CC(=C2)C=O)C=CC(=C3OC)O)OC
Herb Alias Names
vitrofolal ACHEMBL479112261903-75-7
Molecular Weight
338.120
Molecular Weight
338.38
Molecular Formula
C20H18O5
Molecular Formula
C20H18O5
Molecular Formula
C20H18O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.281
Quantitative Estimate Of Drug Likeness（Qed）
0.711