IngredientID 16624

Demethoxycurcumin

C20H18O5

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 9Ingredient: 1Reference: 3Target: 12Links: 24

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16624
Core Entity Id: 21647
Source Entity Count: 1
Preferred Name: Demethoxycurcumin
Name En
Pubchem Id: 5469424
Smiles Canonical: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O
Molecular Formula: C20H18O5
Molecular Weight: 338.3590
Inchikey: HJTVQHVGMGKONQ-LUZURFALSA-N
Inchi: InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+
Isomeric Smiles: COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O
Cas Id: 24939-17-1
Ob Score: 4.3691
Mol Logp: 3.3613
Num H Donors: 2
Num H Acceptors: 5
Num Rotatable Bonds: 7
Drug Likeness: 0.5970
Polar Surface Area: 83.8300
Molecular Volume: 260.3300
Alogp: 3.5700

Names

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

Name

Demethoxycurcumin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Demethoxycurcumin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Demethoxycurcumin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Demethoxycurcumin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

demethoxy-curcumin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

莪朮

Role

TCM_name

Source

TCMBank

Preferred

Name

温郁金Curcuma wenyujin

Role

TCM_name2

Source

TCMBank

Preferred

Name

Curcuma

Role

TCM_name_en

Source

TCMBank

Preferred

Name

22608-11-3

Role

alias

Source

itcmdb_public

Preferred

Name

22608-11-3

Role

alias

Source

HERB_v2

Preferred

Name

24939-17-1

Role

alias

Source

itcmdb_public

Preferred

Name

24939-17-1

Role

alias

Source

HERB_v2

Preferred

Name

33171-16-3

Role

alias

Source

HERB_v2

Preferred

Name

33171-16-3

Role

alias

Source

itcmdb_public

Preferred

Name

4-Hydroxycinnamoyl(feroyl)methane

Role

alias

Source

HERB_v2

Preferred

Name

4-Hydroxycinnamoyl(feroyl)methane

Role

alias

Source

itcmdb_public

Preferred

Name

BHCFM

Role

alias

Source

itcmdb_public

Preferred

Name

BHCFM

Role

alias

Source

HERB_v2

Preferred

Name

Demethoxy Curcumin

Role

alias

Source

HERB_v2

Preferred

Name

Demethoxy Curcumin

Role

alias

Source

itcmdb_public

Preferred

Name

curcumin II

Role

alias

Source

HERB_v2

Preferred

Name

curcumin II

Role

alias

Source

itcmdb_public

Preferred

Name

desmethoxycurcumin

Role

alias

Source

itcmdb_public

Preferred

Name

desmethoxycurcumin

Role

alias

Source

HERB_v2

Preferred

Name

monodemethoxycurcumin

Role

alias

Source

itcmdb_public

Preferred

Name

monodemethoxycurcumin

Role

alias

Source

HERB_v2

Preferred

Name

8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

4.破血消症药(6-6)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-breaking mass-eliminating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

curcumin ii

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1E,4Z,6E)-5-Hydroxy-1-(4-hydroxy-3-methoxy-phenyl)-7-(4-hydroxy-phenyl)-hepta-1,4,6-trien-3-one

Role

alias

Source

TCMBank

Preferred

Name

(1E,6E)-1-(4-HYDROXY-3-METHOXY-PHENYL)-7-(4-HYDROXYPHENYL)HEPTA-1,6-DIENE-3,5-DIONE

Role

alias

Source

TCMBank

Preferred

Name

(1E,6E)-1-(4-Hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione

Role

alias

Source

TCMBank

Preferred

Name

(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione

Role

alias

Source

TCMBank

Preferred

Name

(2E)-Demethoxy Curcumin

Role

alias

Source

TCMBank

Preferred

Name

(E,E)-1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione

Role

alias

Source

TCMBank

Preferred

Name

1,6-Heptadiene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-

Role

alias

Source

TCMBank

Preferred

Name

1,6-Heptadiene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)- (VAN)

Role

alias

Source

TCMBank

Preferred

Name

1,6-Heptadiene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-, (1E,6E)-

Role

alias

Source

TCMBank

Preferred

Name

1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione

Role

alias

Source

TCMBank

Preferred

Name

1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione, 9CI

Role

alias

Source

TCMBank

Preferred

Name

1-(4-Hydroxy-3-methoxyphenyl)-7-(p-hydroxyphenyl)-1,6-heptadiene-3,5-dione

Role

alias

Source

TCMBank

Preferred

Name

1-(4-Hydroxystyryl)-3-(3-methoxy-4-hydroxystyryl)propanedial

Role

alias

Source

TCMBank

Preferred

Name

1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

Role

alias

Source

TCMBank

Preferred

Name

1281950-91-1

Role

alias

Source

TCMBank

Preferred

Name

4-hydroxycinnamoyl(feruloyl)methane

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one

Role

alias

Source

TCMBank

Preferred

Name

85801-93-0

Role

alias

Source

TCMBank

Preferred

Name

9331AF

Role

alias

Source

TCMBank

Preferred

Name

AC1NV635

Role

alias

Source

TCMBank

Preferred

Name

AIDS110025

Role

alias

Source

TCMBank

Preferred

Name

AK198734

Role

alias

Source

TCMBank

Preferred

Name

AK544533

Role

alias

Source

TCMBank

Preferred

Name

AKOS015903509

Role

alias

Source

TCMBank

Preferred

Name

Ambap22608-11-3

Role

alias

Source

TCMBank

Preferred

Name

BDBM50163744

Role

alias

Source

TCMBank

Preferred

Name

BG01626458

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:65737

Role

alias

Source

TCMBank

Preferred

Name

CS-3738

Role

alias

Source

TCMBank

Preferred

Name

D03EDF

Role

alias

Source

TCMBank

Preferred

Name

Demethoxycurcumin, >=98% (HPLC)

Role

alias

Source

TCMBank

Preferred

Name

Demethoxycurcumin, analytical standard

Role

alias

Source

TCMBank

Preferred

Name

Feruloyl-P-hydroxycinnnamoylmethane

Role

alias

Source

TCMBank

Preferred

Name

HY-N0006

Role

alias

Source

TCMBank

Preferred

Name

I14-18646

Role

alias

Source

TCMBank

Preferred

Name

MFCD03427310

Role

alias

Source

TCMBank

Preferred

Name

MolPort-016-638-373

Role

alias

Source

TCMBank

Preferred

Name

MolPort-044-724-513

Role

alias

Source

TCMBank

Preferred

Name

N1720

Role

alias

Source

TCMBank

Preferred

Name

NSC-687841

Role

alias

Source

TCMBank

Preferred

Name

Q-100287

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL13521973

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL2553051

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL431246

Role

alias

Source

TCMBank

Preferred

Name

UNII-W2F8059T80

Role

alias

Source

TCMBank

Preferred

Name

W2F8059T80

Role

alias

Source

TCMBank

Preferred

Name

X1121

Role

alias

Source

TCMBank

Preferred

Name

ZINC5115722

Role

alias

Source

TCMBank

Preferred

Name

cid_5324476

Role

alias

Source

TCMBank

Preferred

Name

curcuminII

Role

alias

Source

TCMBank

Preferred

Name

demethoxycurrcumin

Role

alias

Source

TCMBank

Preferred

Name

feruloyl-p-coumaroylmethane

Role

alias

Source

TCMBank

Preferred

Name

p-hydroxycinnamoylferuloylmethane

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

demethoxy-curcumin莪朮温郁金Curcuma wenyujinCurcuma22608-11-324939-17-133171-16-34-Hydroxycinnamoyl(feroyl)methaneBHCFMDemethoxy Curcumincurcumin IIdesmethoxycurcuminmonodemethoxycurcumin8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal4.破血消症药(6-6)blood-breaking mass-eliminating medicinal(1E,4Z,6E)-5-Hydroxy-1-(4-hydroxy-3-methoxy-phenyl)-7-(4-hydroxy-phenyl)-hepta-1,4,6-trien-3-one(1E,6E)-1-(4-HYDROXY-3-METHOXY-PHENYL)-7-(4-HYDROXYPHENYL)HEPTA-1,6-DIENE-3,5-DIONE(1E,6E)-1-(4-Hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione(2E)-Demethoxy Curcumin(E,E)-1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione1,6-Heptadiene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-Heptadiene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)- (VAN)1,6-Heptadiene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-, (1E,6E)-1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione, 9CI1-(4-Hydroxy-3-methoxyphenyl)-7-(p-hydroxyphenyl)-1,6-heptadiene-3,5-dione1-(4-Hydroxystyryl)-3-(3-methoxy-4-hydroxystyryl)propanedial1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione1281950-91-14-hydroxycinnamoyl(feruloyl)methane5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one85801-93-09331AFAC1NV635AIDS110025AK198734AK544533AKOS015903509Ambap22608-11-3BDBM50163744BG01626458CHEBI:65737CS-3738D03EDFDemethoxycurcumin, >=98% (HPLC)Demethoxycurcumin, analytical standardFeruloyl-P-hydroxycinnnamoylmethaneHY-N0006I14-18646MFCD03427310MolPort-016-638-373MolPort-044-724-513N1720NSC-687841Q-100287SCHEMBL13521973SCHEMBL2553051SCHEMBL431246UNII-W2F8059T80W2F8059T80X1121ZINC5115722cid_5324476curcuminIIdemethoxycurrcuminferuloyl-p-coumaroylmethanep-hydroxycinnamoylferuloylmethane

Cross References

Trusted external identifiers retained for this final record.

Cas

22608-11-324939-17-191884-87-6

Hit

C0789

Herb

HBIN023227HBIN021988HBIN023228

Npass

NPC71941

Tcmid

378355044

Tcmsp

MOL000887MOL000888MOL000946MOL001603

Sym Map

SMIT00432SMIT00969

Tcm Id

505553601047310474104751047610477104781047910480127371666116662166631666416665166661666716668166691801819913

Pub Chem

5469424

Tcmbank

TCMBANKIN010771TCMBANKIN061571

Etcm Ingredient

Demethoxycurcumin

Itcmdb Generated

ITX-INGREDIENT-1B7BDCBEEB02ITX-INGREDIENT-76B308E0FC15

Attributes

Merged source attributes and domain-specific metadata.

3.38346

1.87425

1.94013

Bic

0.65445

Cic

1.26039

Phi

6.53593

Sic

0.72858

Log D

4.049

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

3.57

Chi 0

18.2338

Chi 1

11.9736

Chi 2

10.5513

In Ch I

InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+

Mol Wt

338.359

Pmi X

113.406

Cas Id

24939-17-191884-87-6

Energy

Sc 3 C

Sc 3 P

Smiles

c1(O[H])c([H])c([H])c(\C([H])=C([H])\C(=O)C([H])([H])C(=O)\C([H])=C([H])\c2c([H])c([H])c(O[H])c([H])c2[H])c([H])c1OC([H])([H])[H]

Zagreb

120

37 Flag

Chi 3 C

1.67664

Chi 3 P

8.07104

Chi V 0

13.6771

Chi V 1

7.5557

Chi V 2

5.29888

C Count

Kappa 1

21.3018

Kappa 2

10.9827

Kappa 3

7.63708

Mol Log P

3.361300000000004

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

96.924

Chi 3 Ch

Dipole X

2.85116

Dipole Y

-2.06533

Dipole Z

0.00089

Iac Mean

1.40052

In Ch Ikey

HJTVQHVGMGKONQ-LUZURFALSA-N

Is Chiral

Ob Score

4.3691202724.369120272;4.893707413

Suppress

Tcm Name

莪朮

Admet Bbb

-0.398

Chi V 3 C

0.55712

Chi V 3 P

3.36868

Es Sum D O

23.655

Es Sum T N

E Adj Equ

318.307

E Adj Mag

413.947

Hba Count

Hbd Count

Iac Total

60.2225

Jurs Rasa

0.6941

Jurs Rncg

0.17092

Jurs Rncs

9.19369

Jurs Rpcg

0.2265

Jurs Rpcs

1.80532

Jurs Rpsa

0.30589

Jurs Sasa

580.756

Jurs Tasa

403.107

Jurs Tpsa

177.648

Num Atoms

Num Bonds

Num Rings

Shadow Xy

101.216

Shadow Xz

58.999

Shadow Yz

23.9008

Shadow Nu

6.04643

Tcm Name2

温郁金Curcuma wenyujin

V Adj Equ

258.347

V Adj Mag

296.423

Mol2 Path

/TCM_database/8.活血化瘀药(33-33)/4.破血消症药(6-6)/莪朮/温郁金Curcuma wenyujin/Structure/demethoxy-curcumin.mol2

Chi V 3 Ch

Dipole Mag

3.52061

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

18.706

Es Sum Ss O

4.99

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

18.4782

Kappa 2 Am

8.84273

Kappa 3 Am

5.92942

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

11.055

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

1.901

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

5.796

Es Sum Dss C

-0.641

Es Sum S Ch3

1.437

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-321.356

Jurs Dpsa 3

79.6039

Jurs Fnsa 1

0.77667

Jurs Fnsa 2

-1.64001

Jurs Fnsa 3

-0.12103

Jurs Fpsa 1

0.22332

Jurs Fpsa 2

0.16064

Jurs Fpsa 3

0.01604

Jurs Pnsa 1

451.056

Jurs Pnsa 2

-952.442

Jurs Pnsa 3

-70.2833

Jurs Ppsa 1

129.7

Jurs Ppsa 3

9.3206

Jurs Wnsa 1

261.953

Jurs Wnsa 2

-553.136

Jurs Wnsa 3

-40.8174

Jurs Wpsa 1

75.3237

Jurs Wpsa 3

5.41299

Num Pi Bonds

Tcm Name En

Curcuma

Level1 Name

8.活血化瘀药(33-33)

Level2 Name

4.破血消症药(6-6)

Admet Psa 2 D

85.162

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

-0.236

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

3.57

Admet Ext Ppb

0.820054

Drug Likeness

0.597

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

5.23523

Shadow Xyfrac

0.55685

Shadow Xzfrac

0.84358

Shadow Yzfrac

0.79506

Strain Energy

30.97

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

338.115

Molecular Sasa

563.452

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

20.564

Shadow Ylength

8.83896

Shadow Zlength

3.40102

Level1 Name En

blood-activating and stasis-resolving medicinal

Level2 Name En

blood-breaking mass-eliminating medicinal

Admet Bbb Level

Isomeric Smiles

COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O

Molecular Savol

501.623

Molecule Weight

338.38

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.06577

Admet Solubility

-3.481

Canonical Smiles

COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O

Herb Alias Names

22608-11-324939-17-1curcumin IImonodemethoxycurcumindesmethoxycurcuminBHCFMDemethoxy Curcumin4-Hydroxycinnamoyl(feroyl)methane33171-16-3

Minimized Energy

-2.97

Molecular Weight

338.120

Molecular Volume

260.33

Molecular Weight

338.354

Molecule Formula

C20H18O5

Num Macro Chains

Molecular Formula

C20H18O5

Molecular Formula

C20H18O5

Molecular Formula

C20H18O5

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

147.364

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-5.037

Admet Ext Hepatotoxic

-7.32618

Admet Unknown Alog P98

Molecular Surface Area

351.29

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

83.83

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.261

Admet Ext Ppb Applicability#Md

11.075

Fda Maximum Daily Dose (Fdamdd)

0.683

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

11.9154

Admet Ext Ppb Applicability#Mdpvalue

0.447809

Molecular Fractional Polar Surface Area

0.238

Admet Ext Hepatotoxic Applicability#Md

9.48652

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.003535

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.236607

Quantitative Estimate Of Drug Likeness（Qed）

0.597