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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4616
- Core Entity Id
- 8321
- Source Entity Count
- 1
- Preferred Name
- O-methoxycinnamaldehyde
- Name En
- Pubchem Id
- 15173
- Smiles Canonical
- COC1=CC=CC=C1C=CC=O
- Molecular Formula
- C10H10O2
- Molecular Weight
- 162.1880
- Inchikey
- KKVZAVRSVHUSPL-GQCTYLIASA-N
- Inchi
- InChI=1S/C10H10O2/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2-8H,1H3/b5-3+
- Isomeric Smiles
- COC1=CC=CC(=C1)/C=C/C=O
- Cas Id
- 56578-36-0
- Ob Score
- 26.5216
- Mol Logp
- 1.9073
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methoxycinnamaldehyde
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Methoxycinnamaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-methoxycinnamaldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-methoxycinnamaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methoxycinnamaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methoxycinnamaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
O-METHOXYCINNAMALDEHYDE
Role
preferred
Source
TCMBank
Preferred
Yes
Name
O-Methoxycinnamaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
O-methoxycinnamaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
O-methoxycinnamaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2E)-3-(2-methoxyphenyl)acrylaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-methoxycinnamaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-methoxycinnamaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(2-Methoxyphenyl)acrylaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(2-Methoxyphenyl)acrylaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(2-methoxyphenyl)acrolein
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(2-methoxyphenyl)prop-2-enal
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(3-Methoxyphenyl)acrylaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(3-Methoxyphenyl)acrylaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(3-methoxyphenyl)prop-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(3-methoxyphenyl)prop-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-2-Methoxycinnamaldehyde
Role
alias
Source
SymMap_v2
Preferred
No
Name
(Z)-2-Methoxycinnamaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3-(2-Methoxyphenyl)acrylaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3-(2-Methoxyphenyl)acrylaldehyde
Role
alias
Source
SymMap_v2
Preferred
No
Name
.beta.-(o-Methoxyphenyl)acrolein
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-(o-Methoxyphenyl)acrolein
Role
alias
Source
SymMap_v2
Preferred
No
Name
1504-74-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
1504-74-1
Role
alias
Source
TCMBank
Preferred
No
Name
1504-74-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2'-Methoxycinnamaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-08-00-00149 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methoxycinnamaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methoxycinnamaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methoxycinnamaldehyde, predominantly trans
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenal, 3-(2-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenal, 3-(2-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenal, 3-(2-methoxyphenyl)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Propenal, 3-(2-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenal, 3-(2-methoxyphenyl)-, (2Z)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Propenal, 3-(2-methoxyphenyl)-, (2Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenal, 3-(2-methoxyphenyl)-, (Z)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Propenal, 3-(2-methoxyphenyl)-, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-propenal, 3-(2-methoxyphenyl)-, (2E)-
Role
alias
Source
TCMBank
Preferred
No
Name
289019_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2-Methoxyphenyl)-2-propenal
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2-methoxyphenyl)acrolein
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2-methoxyphenyl)prop-2-enal
Role
alias
Source
TCMBank
Preferred
No
Name
3-(3-methoxyphenyl)acrylaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3-methoxyphenyl)acrylaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-Methoxyphenyl-2-propenal
Role
alias
Source
TCMBank
Preferred
No
Name
39677-52-6
Role
alias
Source
HERB_v2
Preferred
No
Name
39677-52-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
56578-36-0
Role
alias
Source
HERB_v2
Preferred
No
Name
56578-36-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
60125-24-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
60125-24-8
Role
alias
Source
HERB_v2
Preferred
No
Name
76760-43-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
76760-43-5
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006309611
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006309611
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 2436856
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3196
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-14057
Role
alias
Source
SymMap_v2
Preferred
No
Name
CJ-14057
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamaldehyde, o-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinnamaldehyde, o-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamaldehyde, o-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 216-131-3
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3181
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4
Role
alias
Source
TCMBank
Preferred
No
Name
KKVZAVRSVHUSPL-XQRVVYSFSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
KKVZAVRSVHUSPL-XQRVVYSFSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD11226259
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD11226259
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methoxycinnamaldehyde, o-
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00170998-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00170998-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 114599
Role
alias
Source
TCMBank
Preferred
No
Name
NSC114599
Role
alias
Source
SymMap_v2
Preferred
No
Name
O-Methoxycinnamaldehyde, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
O-Methoxycinnamaldehyde, (Z)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
O-Methoxyphenyl acrolein, beta-
Role
alias
Source
TCMBank
Preferred
No
Name
PK04_181244
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL9900345
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL9900345
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213399
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-4940G3R6HE component KKVZAVRSVHUSPL-XQRVVYSFSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-4940G3R6HE component KKVZAVRSVHUSPL-XQRVVYSFSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-Y72G543414
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-Y72G543414
Role
alias
Source
TCMBank
Preferred
No
Name
W318108_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
Y72G543414
Role
alias
Source
SymMap_v2
Preferred
No
Name
Y72G543414
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC12416855
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC12416855
Role
alias
Source
TCMBank
Preferred
No
Name
cassiastearoptene
Role
alias
Source
TCMBank
Preferred
No
Name
cis-2-Methoxycinnamaldehyde
Role
alias
Source
SymMap_v2
Preferred
No
Name
cis-2-Methoxycinnamaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
m-methoxycinnamaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
m-methoxycinnamaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Methoxy cinnamaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
o-Methoxycinnamaldehyde (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
o-Methoxycinnamic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Methoxycinnamic aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
o-Methoxycinnamic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Methoxycinnamicaldehyde crystals
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Methoxycinnamaldehyde(2E)-3-(2-methoxyphenyl)acrylaldehyde(E)-2-methoxycinnamaldehyde(E)-3-(2-Methoxyphenyl)acrylaldehyde(E)-3-(2-methoxyphenyl)acrolein(E)-3-(2-methoxyphenyl)prop-2-enal(E)-3-(3-Methoxyphenyl)acrylaldehyde(E)-3-(3-methoxyphenyl)prop-2-enal(Z)-2-Methoxycinnamaldehyde(Z)-3-(2-Methoxyphenyl)acrylaldehyde.beta.-(o-Methoxyphenyl)acrolein1504-74-12'-Methoxycinnamaldehyde2-08-00-00149 (Beilstein Handbook Reference)2-Methoxycinnamaldehyde2-Methoxycinnamaldehyde, predominantly trans2-Propenal, 3-(2-methoxyphenyl)-2-Propenal, 3-(2-methoxyphenyl)-, (2Z)-2-Propenal, 3-(2-methoxyphenyl)-, (Z)-2-propenal, 3-(2-methoxyphenyl)-, (2E)-289019_ALDRICH3-(2-Methoxyphenyl)-2-propenal3-(2-methoxyphenyl)acrolein3-(2-methoxyphenyl)prop-2-enal3-(3-methoxyphenyl)acrylaldehyde3-O-Methoxyphenyl-2-propenal39677-52-656578-36-060125-24-876760-43-5AKOS006309611BRN 2436856CCRIS 3196CJ-14057Cinnamaldehyde, o-methoxy-EINECS 216-131-3FEMA No. 3181InChI=1/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4KKVZAVRSVHUSPL-XQRVVYSFSA-NMFCD11226259Methoxycinnamaldehyde, o-NCGC00170998-01NSC 114599NSC114599O-Methoxycinnamaldehyde, (Z)-O-Methoxyphenyl acrolein, beta-PK04_181244SCHEMBL9900345ST5213399UNII-4940G3R6HE component KKVZAVRSVHUSPL-XQRVVYSFSA-NUNII-Y72G543414W318108_ALDRICHY72G543414ZINC12416855cassiastearoptenecis-2-Methoxycinnamaldehydem-methoxycinnamaldehydeo-Methoxy cinnamaldehydeo-Methoxycinnamaldehyde (natural)o-Methoxycinnamic aldehydeo-Methoxycinnamicaldehyde crystals
Cross References
Trusted external identifiers retained for this final record.
Cas
1504-74-156578-36-0
Herb
HBIN005906HBIN008822HBIN019878HBIN038097
Npass
NPC239257NPC84325
Tcmid
1387536214
Tcmsp
MOL003530MOL003531
Sym Map
SMIT01146SMIT05589
Tcm Id
5854
Pub Chem
15173250218875373819641298
Tcmbank
TCMBANKIN029583TCMBANKIN061866
Etcm Ingredient
3-methoxycinnamaldehyde
Itcmdb Generated
ITX-INGREDIENT-8966BB3BDE34
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H10O2/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2-8H,1H3/b5-3+InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
Mol Wt
162.188
Cas Id
56578-36-0
Smiles
COC1=CC=CC=C1C=CC=O
Mol Log P
1.9073
Version
v1,v2
In Ch Ikey
KKVZAVRSVHUSPL-GQCTYLIASA-NXHYAQFCRAQUBTD-HWKANZROSA-N
Ob Score
26.52161726.5216170626.52254.65154.65123754.65123745
Suppress
0
Num Hdonors
0
Drug Likeness
0.501
Num Hacceptors
2
Isomeric Smiles
COC1=CC=CC(=C1)/C=C/C=OCOC1=CC=CC=C1/C=C/C=O
Molecule Weight
162.2
Canonical Smiles
COC1=CC=CC(=C1)C=CC=OCOC1=CC=CC=C1C=CC=O
Herb Alias Names
56578-36-0(E)-3-(3-Methoxyphenyl)acrylaldehyde3-(3-methoxyphenyl)acrylaldehyde(E)-3-(3-methoxyphenyl)prop-2-enalm-methoxycinnamaldehyde39677-52-6MFCD11226259AKOS006309611NCGC00170998-01
Molecular Weight
164.080
Molecular Weight
162.18 g/mol162.19
Molecule Formula
C10H10O2
Molecular Formula
C10H12O2
Molecular Formula
C10H10O2
Molecular Formula
C10H10O2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.024
Quantitative Estimate Of Drug Likeness（Qed）
0.532