IngredientID 6037

Ferulaldehyde

C10H10O3

Relationship Network

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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6037
Core Entity Id: 9893
Source Entity Count: 1
Preferred Name: Ferulaldehyde
Name En
Pubchem Id: 102586322
Smiles Canonical: COC1=C(C=CC(=C1)C=CC=O)O
Molecular Formula: C10H10O3
Molecular Weight: 178.1870
Inchikey: DKZBBWMURDFHNE-NSCUHMNNSA-N
Inchi: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
Isomeric Smiles: COC1=C(C=CC(=C1)/C=C/C=O)O
Cas Id: 20649-42-7
Ob Score: 49.2570
Mol Logp: 1.6129
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 3
Drug Likeness: 0.5650
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

4'-Hydroxy-3'-Methoxycinnamaldehyde

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Coniferyl Aldehyde

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

4'-Hydroxy-3'-methoxycinnamaldehyde

Role

preferred

Source

TCMBank

Preferred

Yes

Name

4'-hydroxy-3'-methoxycinnamaldehyde

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

4'-hydroxy-3'-methoxycinnamaldehyde

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

4-Hydroxy-3-Methoxycinnamaldehyde

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Coniferyl Aldehyde

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Coniferyl aldehyde

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Coniferyl aldehyde

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Coniferyl aldehyde

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ferulaldehyde

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ferulaldehyde

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ferulaldehyde

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ferulaldehyde

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

丰田红杉

Role

TCM_name

Source

TCMBank

Preferred

Name

Sequoia sp

Role

TCM_name2

Source

TCMBank

Preferred

Name

(E)-3-(4-hydroxy-3-methoxy-phenyl)acrolein

Role

alias

Source

TCMBank

Preferred

Name

(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal

Role

alias

Source

TCMBank

Preferred

Name

(E)-ferulaldehyde

Role

alias

Source

TCMBank

Preferred

Name

(Z)-3-(4-hydroxy-3-methoxy-phenyl)acrolein

Role

alias

Source

TCMBank

Preferred

Name

(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal

Role

alias

Source

TCMBank

Preferred

Name

2-Propenal, 3-(4-hydroxy-3-methoxyphenyl), (E)-

Role

alias

Source

TCMBank

Preferred

Name

2-Propenal, 3-(4-hydroxy-3-methoxyphenyl), (Z)-

Role

alias

Source

TCMBank

Preferred

Name

20649-42-7

Role

alias

Source

HERB_v2

Preferred

Name

20649-42-7

Role

alias

Source

itcmdb_public

Preferred

Name

3-(4-Hydroxy-3-methoxyphenyl)acrylaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

3-(4-Hydroxy-3-methoxyphenyl)acrylaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

3-(4-hydroxy-3-methoxy-phenyl)acrolein

Role

alias

Source

TCMBank

Preferred

Name

3-(4-hydroxy-3-methoxy-phenyl)prop-2-enal

Role

alias

Source

TCMBank

Preferred

Name

382051_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

4-HYDROXY-3-METHOXYCINNAMALDEHYDE

Role

alias

Source

itcmdb_public

Preferred

Name

4-HYDROXY-3-METHOXYCINNAMALDEHYDE

Role

alias

Source

HERB_v2

Preferred

Name

4-Hydroxy-3-methoxycinnamaldehyde

Role

alias

Source

TCMBank

Preferred

Name

458-36-6

Role

alias

Source

HERB_v2

Preferred

Name

458-36-6

Role

alias

Source

TCMBank

Preferred

Name

458-36-6

Role

alias

Source

itcmdb_public

Preferred

Name

AIDS097066

Role

alias

Source

TCMBank

Preferred

Name

C02666

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:16547

Role

alias

Source

TCMBank

Preferred

Name

Coniferaldehyde

Role

alias

Source

TCMBank

Preferred

Name

Coniferaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

Coniferaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

Coniferyl aldehyde

Role

alias

Source

TCMBank

Preferred

Name

Coniferyl aldehyde

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 207-278-4

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 207-278-4

Role

alias

Source

TCMBank

Preferred

Name

EINECS 207-278-4

Role

alias

Source

itcmdb_public

Preferred

Name

Ferulaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

Ferulaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

Ferulyl aldehyde

Role

alias

Source

HERB_v2

Preferred

Name

Ferulyl aldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

InChI=1/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2

Role

alias

Source

TCMBank

Preferred

Name

coniferylaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

ferulaldehyde

Role

alias

Source

TCMBank

Preferred

Name

ferulylaldehyde

Role

alias

Source

TCMBank

Preferred

Name

p-Coniferaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

p-Coniferaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

trans-coniferyl aldehyde

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

4'-Hydroxy-3'-MethoxycinnamaldehydeConiferyl Aldehyde4-Hydroxy-3-Methoxycinnamaldehyde丰田红杉Sequoia sp(E)-3-(4-hydroxy-3-methoxy-phenyl)acrolein(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal(E)-ferulaldehyde(Z)-3-(4-hydroxy-3-methoxy-phenyl)acrolein(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal2-Propenal, 3-(4-hydroxy-3-methoxyphenyl), (E)-2-Propenal, 3-(4-hydroxy-3-methoxyphenyl), (Z)-20649-42-73-(4-Hydroxy-3-methoxyphenyl)acrylaldehyde3-(4-hydroxy-3-methoxy-phenyl)acrolein3-(4-hydroxy-3-methoxy-phenyl)prop-2-enal382051_ALDRICH458-36-6AIDS097066C02666CHEBI:16547ConiferaldehydeEINECS 207-278-4Ferulyl aldehydeInChI=1/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2coniferylaldehydeferulylaldehydep-Coniferaldehydetrans-coniferyl aldehyde

Cross References

Trusted external identifiers retained for this final record.

Cas

20649-42-7458-36-6

Herb

HBIN010477HBIN021355HBIN021362HBIN024886HBIN026462HBIN026479HBIN046745

Npass

NPC236517NPC39793

Tcmid

269713080639372396973983

Tcmsp

MOL002049MOL003179

Sym Map

SMIT04362SMIT05302SMIT19143SMIT21508SMIT23078

Tcm Id

105981059915376166941669517934179351793617937181092196821969219704365

Pub Chem

102586322528053653529049984

Tcmbank

TCMBANKIN005711TCMBANKIN040086TCMBANKIN061585

Itcmdb Generated

ITX-INGREDIENT-56556107D960ITX-INGREDIENT-A9C7445A8A04ITX-INGREDIENT-F0E16B4A8749

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredientsOther ingredients

In Ch I

InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+InChI=1S/C11H12O3.H2/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2;/h3-7,13H,1-2H3;1H

Mol Wt

178.187194.23

Cas Id

20649-42-7

Smiles

COC1=C(C=CC(=C1)C=CC=O)O

Mol Log P

1.61292.249000000000001

Version

v1,v2v2

In Ch Ikey

DKZBBWMURDFHNE-NSCUHMNNSA-NUCZOBXQKIUMJDZ-UHFFFAOYSA-N

Ob Score

49.25749.2572316549.25723261.24661.2463261.24632012

Suppress

Tcm Name

丰田红杉

Tcm Name2

Sequoia sp

Mol2 Path

/TCM_database/2007_3d_all/03983.mol2

Reference

658, 4488, 5407

Num Hdonors

Drug Likeness

0.5650.75

Num Hacceptors

Isomeric Smiles

COC1=C(C=CC(=C1)/C=C/C=O)O[HH].CC(=O)C=CC1=CC(=C(C=C1)O)OC

Molecule Weight

178.2

Canonical Smiles

COC1=C(C=CC(=C1)C=CC=O)O[HH].CC(=O)C=CC1=CC(=C(C=C1)O)OC

Herb Alias Names

EINECS 207-278-4

Molecular Weight

178.18

Molecule Formula

C10H10O3

Molecular Formula

C10H10O3

Molecular Formula

C10H10O3C11H14O3

Num Rotatable Bonds