IngredientID 30278

P-methoxycinnamaldehyde

C10H10O2

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Herb: 9Ingredient: 1Target: 6Links: 15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30278
Core Entity Id: 36840
Source Entity Count: 1
Preferred Name: P-methoxycinnamaldehyde
Name En
Pubchem Id: 641294
Smiles Canonical: COC1=CC=C(C=C1)C=CC=O
Molecular Formula: C10H10O2
Molecular Weight: 162.1880
Inchikey: AXCXHFKZHDEKTP-NSCUHMNNSA-N
Inchi: InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+
Isomeric Smiles: COC1=CC=C(C=C1)/C=C/C=O
Cas Id: 24680-50-0
Ob Score: 59.6376
Mol Logp: 1.9073
Num H Donors: 0
Num H Acceptors: 2
Num Rotatable Bonds: 3
Drug Likeness: 0.5010
Polar Surface Area: 26.3000
Molecular Volume: 131.3600
Alogp: 1.9330

Names

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

Name

P-Methoxycinnamaldehyde

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

P-methoxycinnamaldehyde

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

P-methoxycinnamaldehyde

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

p-Methoxy cinnamaldehyde

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

p-Methoxycinnamaldehyde

Role

preferred

Source

TCMBank

Preferred

Yes

Name

八角茴香

Role

TCM_name

Source

TCMBank

Preferred

Name

BA JIAO HUI XIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Star Anise

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(E)-3-(4-Methoxyphenyl)acrylaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

(E)-3-(4-Methoxyphenyl)acrylaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

1963-36-6

Role

alias

Source

itcmdb_public

Preferred

Name

1963-36-6

Role

alias

Source

HERB_v2

Preferred

Name

2-propenal, 3-(4-methoxyphenyl)-, (2E)-

Role

alias

Source

itcmdb_public

Preferred

Name

2-propenal, 3-(4-methoxyphenyl)-, (2E)-

Role

alias

Source

HERB_v2

Preferred

Name

24680-50-0

Role

alias

Source

itcmdb_public

Preferred

Name

24680-50-0

Role

alias

Source

HERB_v2

Preferred

Name

3-(4-Methoxyphenyl)-2-propenal

Role

alias

Source

HERB_v2

Preferred

Name

3-(4-Methoxyphenyl)-2-propenal

Role

alias

Source

itcmdb_public

Preferred

Name

3-(4-methoxyphenyl)acrylaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

3-(4-methoxyphenyl)acrylaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

4-Methoxycinnamaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

4-Methoxycinnamaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

trans-4-Methoxycinnamaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

trans-4-Methoxycinnamaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

trans-p-Methoxycinnamaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

trans-p-Methoxycinnamaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

狭叶青蒿; 石菖蒲; 水茴香; 藿香; 罗勒; 绒毛戴星草; 八角茴香

Role

TCM_name

Source

TCMBank

Preferred

Name

XIA YE QING HAO; SHI CHANG PU; SHUI HUI XIANG; HUO XIANG; LUO LE; RONG MAO DAI XING CAO; BA JIAO HUI XIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Tarragon; GrassIeaf SweetfIag; Winked Marshweed; Winked Marshweed; BasiI; Indian Sphaeranthus; Star Anise

Role

TCM_name_en

Source

TCMBank

Preferred

Name

3-(4-methoxyphenyl)-2-propenal

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2E)-3-(4-Methoxyphenyl)-2-propenal #

Role

alias

Source

TCMBank

Preferred

Name

(2E)-3-(4-methoxyphenyl)acrylaldehyde

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

(E)-3-(4-methoxyphenyl)-2-propenal

Role

alias

Source

TCMBank

Preferred

Name

(E)-3-(4-methoxyphenyl)-acrylaldehyde

Role

alias

Source

TCMBank

Preferred

Name

(E)-3-(4-methoxyphenyl)acrolein

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

(E)-4-methoxycinnamaldehyde

Role

alias

Source

TCMBank

Preferred

Name

(E)-para-methoxycinnamaldehyde

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

3-(4-Methoxyphenyl)-(2E)-2-propenal

Role

alias

Source

TCMBank

Preferred

Name

3-(4-Methoxyphenyl)propenal

Role

alias

Source

TCMBank

Preferred

Name

3-(4-methoxyphenyl)acrolein

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

54098389BL

Role

alias

Source

TCMBank

Preferred

Name

AC1LD2JJ

Role

alias

Source

TCMBank

Preferred

Name

AC1Q6PPJ

Role

alias

Source

TCMBank

Preferred

Name

AI3-05957

Role

alias

Source

TCMBank

Preferred

Name

AJ-26736

Role

alias

Source

TCMBank

Preferred

Name

AK128287

Role

alias

Source

TCMBank

Preferred

Name

AK306471

Role

alias

Source

TCMBank

Preferred

Name

AKOS015851928

Role

alias

Source

TCMBank

Preferred

Name

AMBZ0230

Role

alias

Source

TCMBank

Preferred

Name

AXCXHFKZHDEKTP-NSCUHMNNSA-N

Role

alias

Source

TCMBank

Preferred

Name

BG01501139

Role

alias

Source

TCMBank

Preferred

Name

BRD-K19243101-001-01-6

Role

alias

Source

TCMBank

Preferred

Name

C10475

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL452173

Role

alias

Source

TCMBank

Preferred

Name

CJ-05236

Role

alias

Source

TCMBank

Preferred

Name

Cinnamaldehyde, p-methoxy-

Role

alias

Source

TCMBank

Preferred

Name

Cinnamaldehyde, p-methoxy- (8CI)

Role

alias

Source

TCMBank

Preferred

Name

Cinnamaldehyde, p-methoxy-, (E)-

Role

alias

Source

TCMBank

Preferred

Name

DTXSID1044308

Role

alias

Source

TCMBank

Preferred

Name

EINECS 217-807-0

Role

alias

Source

TCMBank

Preferred

Name

EN300-96338

Role

alias

Source

TCMBank

Preferred

Name

FEMA No. 3567

Role

alias

Source

TCMBank

Preferred

Name

I01-9542

Role

alias

Source

TCMBank

Preferred

Name

I14-56551

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2

Role

alias

Source

TCMBank

Preferred

Name

J-501926

Role

alias

Source

TCMBank

Preferred

Name

KB-193129

Role

alias

Source

TCMBank

Preferred

Name

M1012

Role

alias

Source

TCMBank

Preferred

Name

MFCD00017343

Role

alias

Source

TCMBank

Preferred

Name

Methoxycinnamaldehyde, p-

Role

alias

Source

TCMBank

Preferred

Name

MolPort-020-168-614

Role

alias

Source

TCMBank

Preferred

Name

NCGC00171001-01

Role

alias

Source

TCMBank

Preferred

Name

NSC-134287

Role

alias

Source

TCMBank

Preferred

Name

NSC-26454

Role

alias

Source

TCMBank

Preferred

Name

PK04_096267

Role

alias

Source

TCMBank

Preferred

Name

Para-methoxy cinnamaldehyde

Role

alias

Source

TCMBank

Preferred

Name

RP17390

Role

alias

Source

TCMBank

Preferred

Name

RTR-009115

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL514958

Role

alias

Source

TCMBank

Preferred

Name

ST2417372

Role

alias

Source

TCMBank

Preferred

Name

ST50827243

Role

alias

Source

TCMBank

Preferred

Name

TL80073683

Role

alias

Source

TCMBank

Preferred

Name

TR-009115

Role

alias

Source

TCMBank

Preferred

Name

UNII-54098389BL

Role

alias

Source

TCMBank

Preferred

Name

W356700_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

Z3586

Role

alias

Source

TCMBank

Preferred

Name

ZINC01531852

Role

alias

Source

TCMBank

Preferred

Name

ZINC1531852

Role

alias

Source

TCMBank

Preferred

Name

bmse010142

Role

alias

Source

TCMBank

Preferred

Name

ghl.PD_Mitscher_leg0.403

Role

alias

Source

TCMBank

Preferred

Name

p-MeO-cinnamaldehyde

Role

alias

Source

TCMBank

Preferred

Name

p-Methoxycinnamic aldehyde

Role

alias

Source

TCMBank

Preferred

Name

p-methoxycinnamaldehyde

Role

alias

Source

TCMBank

Preferred

Name

para-METHOXY CINNAMIC ALDEHYDE (PMCA)

Role

alias

Source

TCMBank

Preferred

Name

para-Methoxy cinnamic aldehyde

Role

alias

Source

TCMBank

Preferred

Name

trans-4-methoxy cinnamaldehyde

Role

alias

Source

TCMBank

Preferred

Name

trans-p-Methoxycinnamaldehyde, >=98%, stabilized

Role

alias

Source

TCMBank

Preferred

Name

trans-p-Methoxycinnamaldehyde, analytical standard

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

p-Methoxy cinnamaldehyde八角茴香BA JIAO HUI XIANGStar Anise(E)-3-(4-Methoxyphenyl)acrylaldehyde1963-36-62-propenal, 3-(4-methoxyphenyl)-, (2E)-24680-50-03-(4-Methoxyphenyl)-2-propenal3-(4-methoxyphenyl)acrylaldehyde4-Methoxycinnamaldehydetrans-4-Methoxycinnamaldehydetrans-p-Methoxycinnamaldehyde狭叶青蒿; 石菖蒲; 水茴香; 藿香; 罗勒; 绒毛戴星草; 八角茴香XIA YE QING HAO; SHI CHANG PU; SHUI HUI XIANG; HUO XIANG; LUO LE; RONG MAO DAI XING CAO; BA JIAO HUI XIANGTarragon; GrassIeaf SweetfIag; Winked Marshweed; Winked Marshweed; BasiI; Indian Sphaeranthus; Star Anise(2E)-3-(4-Methoxyphenyl)-2-propenal #(2E)-3-(4-methoxyphenyl)acrylaldehyde(2E)-3-(4-methoxyphenyl)prop-2-enal(E)-3-(4-methoxyphenyl)-2-propenal(E)-3-(4-methoxyphenyl)-acrylaldehyde(E)-3-(4-methoxyphenyl)acrolein(E)-3-(4-methoxyphenyl)prop-2-enal(E)-4-methoxycinnamaldehyde(E)-para-methoxycinnamaldehyde2-Propenal, 3-(4-methoxyphenyl)-3-(4-Methoxyphenyl)-(2E)-2-propenal3-(4-Methoxyphenyl)propenal3-(4-methoxyphenyl)acrolein3-(4-methoxyphenyl)prop-2-enal54098389BLAC1LD2JJAC1Q6PPJAI3-05957AJ-26736AK128287AK306471AKOS015851928AMBZ0230AXCXHFKZHDEKTP-NSCUHMNNSA-NBG01501139BRD-K19243101-001-01-6C10475CHEMBL452173CJ-05236Cinnamaldehyde, p-methoxy-Cinnamaldehyde, p-methoxy- (8CI)Cinnamaldehyde, p-methoxy-, (E)-DTXSID1044308EINECS 217-807-0EN300-96338FEMA No. 3567I01-9542I14-56551InChI=1/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2J-501926KB-193129M1012MFCD00017343Methoxycinnamaldehyde, p-MolPort-020-168-614NCGC00171001-01NSC-134287NSC-26454PK04_096267Para-methoxy cinnamaldehydeRP17390RTR-009115SCHEMBL514958ST2417372ST50827243TL80073683TR-009115UNII-54098389BLW356700_ALDRICHZ3586ZINC01531852ZINC1531852bmse010142ghl.PD_Mitscher_leg0.403p-MeO-cinnamaldehydep-Methoxycinnamic aldehydepara-METHOXY CINNAMIC ALDEHYDE (PMCA)para-Methoxy cinnamic aldehydetrans-4-methoxy cinnamaldehydetrans-p-Methoxycinnamaldehyde, >=98%, stabilizedtrans-p-Methoxycinnamaldehyde, analytical standard

Cross References

Trusted external identifiers retained for this final record.

Cas

24680-50-0

Herb

HBIN040328HBIN007491

Npass

NPC13755

Tcmid

1387631530

Tcmsp

MOL013205

Sym Map

SMIT13891SMIT19337

Tcm Id

8482

Pub Chem

641294

Tcmbank

TCMBANKIN039328TCMBANKIN056512TCMBANKIN061820

Etcm Ingredient

p-Methoxy cinnamaldehyde

Itcmdb Generated

ITX-INGREDIENT-2B5E204C4AE1ITX-INGREDIENT-2EC66D946A1AITX-INGREDIENT-B53ABE1F707D

Attributes

Merged source attributes and domain-specific metadata.

2.91829

2.70736

2.79224

Bic

0.71396

Cic

0.66666

Phi

3.23082

Sic

0.81403

Log D

1.933

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

1.933

Chi 0

8.81155

Chi 1

5.8637

Chi 2

4.43722

In Ch I

InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+

Mol Wt

162.188

Pmi X

15.9563

Cas Id

24680-50-0

Energy

14.53

Sc 3 C

Sc 3 P

Smiles

c1(\C([H])=C([H])\C([H])=O)c([H])c([H])c(OC([H])([H])[H])c([H])c1[H]

Zagreb

Chi 3 C

0.40824

Chi 3 P

3.5096

Chi V 0

6.85794

Chi V 1

3.62478

Chi V 2

2.26835

Kappa 1

10.0833

Kappa 2

5.61224

Kappa 3

3.51562

Mol Log P

1.9073

Sc 3 Ch

Version

v1,v2

Alog P Mr

48.672

Chi 3 Ch

Dipole X

1.39485

Dipole Y

0.6319

Dipole Z

-0.00028

Iac Mean

1.34858

In Ch Ikey

AXCXHFKZHDEKTP-NSCUHMNNSA-N

Is Chiral

Ob Score

59.6375783359.638

Suppress

Tcm Name

八角茴香

Admet Bbb

0.028

Chi V 3 C

0.16426

Chi V 3 P

1.48304

Es Sum D O

9.989

Es Sum T N

E Adj Equ

102.337

E Adj Mag

134.606

Hba Count

Hbd Count

Iac Total

29.6689

Jurs Rasa

0.7724

Jurs Rncg

0.38229

Jurs Rncs

8.84769

Jurs Rpcg

0.54937

Jurs Rpcs

18.9743

Jurs Rpsa

0.22759

Jurs Sasa

338.021

Jurs Tasa

261.09

Jurs Tpsa

76.9309

Num Atoms

Num Bonds

Num Rings

Shadow Xy

50.2238

Shadow Xz

35.8015

Shadow Yz

16.0909

Shadow Nu

3.76314

Tcm Name2

BA JIAO HUI XIANG

V Adj Equ

93.6032

V Adj Mag

110.039

Mol2 Path

/TCM_database/2007_3d_all/13883.mol2

Reference

2, 658

Chi V 3 Ch

Dipole Mag

1.53131

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

4.979

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

8.68442

Kappa 2 Am

4.4643

Kappa 3 Am

2.63097

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

7.478

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

1.806

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

3.956

Es Sum Dss C

Es Sum S Ch3

1.621

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-127.41

Jurs Dpsa 3

38.5265

Jurs Fnsa 1

0.68846

Jurs Fnsa 2

-0.62914

Jurs Fnsa 3

-0.08995

Jurs Fpsa 1

0.31153

Jurs Fpsa 2

0.08073

Jurs Fpsa 3

0.02403

Jurs Pnsa 1

232.715

Jurs Pnsa 2

-212.659

Jurs Pnsa 3

-30.4035

Jurs Ppsa 1

105.305

Jurs Ppsa 3

8.123

Jurs Wnsa 1

78.6626

Jurs Wnsa 2

-71.8833

Jurs Wnsa 3

-10.277

Jurs Wpsa 1

35.5954

Jurs Wpsa 3

2.74574

Num Pi Bonds

Tcm Name En

Star Anise

Admet Psa 2 D

26.23

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

1.933

Admet Ext Ppb

0.224078

Drug Likeness

0.501

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

2.25582

Shadow Xyfrac

0.64213

Shadow Xzfrac

0.82291

Shadow Yzfrac

0.77419

Strain Energy

15.82

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

162.068

Molecular Sasa

354.562

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

12.7952

Shadow Ylength

6.1127

Shadow Zlength

3.40014

Admet Bbb Level

Isomeric Smiles

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

Molecular Savol

314.822

Molecule Weight

162.2

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-6.93111

Admet Solubility

-2.367

Canonical Smiles

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

Herb Alias Names

4-Methoxycinnamaldehyde24680-50-01963-36-63-(4-methoxyphenyl)acrylaldehydetrans-p-Methoxycinnamaldehyde(E)-3-(4-Methoxyphenyl)acrylaldehydetrans-4-Methoxycinnamaldehyde2-propenal, 3-(4-methoxyphenyl)-, (2E)-3-(4-Methoxyphenyl)-2-propenal

Minimized Energy

-1.29

Molecular Weight

162.070

Molecular Volume

131.36

Molecular Weight

162.185

Num Macro Chains

Molecular Formula

C10H10O2

Molecular Formula

C10H10O2

Molecular Formula

C10H10O2

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

49.5212

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.711

Admet Ext Hepatotoxic

-12.4468

Admet Unknown Alog P98

Molecular Surface Area

183.16

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

26.3

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.139

Admet Ext Ppb Applicability#Md

9.17763

Fda Maximum Daily Dose (Fdamdd)

0.108

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.7633

Admet Ext Ppb Applicability#Mdpvalue

0.993133

Molecular Fractional Polar Surface Area

0.143

Admet Ext Hepatotoxic Applicability#Md

8.94888

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.034019

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.482901

Quantitative Estimate Of Drug Likeness（Qed）

0.501