Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Reference: 2Target: 11Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12807
- Core Entity Id
- 17406
- Source Entity Count
- 1
- Preferred Name
- Bisdemethoxycurcumin
- Name En
- Pubchem Id
- 5315472
- Smiles Canonical
- O=C(/C=C(O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1
- Molecular Formula
- C19H16O4
- Molecular Weight
- 308.3330
- Inchikey
- PREBVFJICNPEKM-YDWXAUTNSA-N
- Inchi
- InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O
- Cas Id
- 24939-16-0
- Ob Score
- 77.3820
- Mol Logp
- 3.3527
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6340
- Polar Surface Area
- 77.7600
- Molecular Volume
- 235.9800
- Alogp
- 3.6060
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bisdemethoxycurcumin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bisdemethoxycurcumin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bisdemethoxycurcumin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
bisdemethoxycurcumin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
bisdemethoxycurcumin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
高良姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Alpinia officinarum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
24939-16-0
Role
alias
Source
HERB_v2
Preferred
No
Name
24939-16-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
33171-05-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
33171-05-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Bis(4-hydroxycinnamoyl)methane
Role
alias
Source
HERB_v2
Preferred
No
Name
Bis(4-hydroxycinnamoyl)methane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bis-demethoxycurcumin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bis-demethoxycurcumin
Role
alias
Source
HERB_v2
Preferred
No
Name
Bisdemethoxycucurmin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bisdemethoxycucurmin
Role
alias
Source
HERB_v2
Preferred
No
Name
Curcumin III
Role
alias
Source
itcmdb_public
Preferred
No
Name
Curcumin III
Role
alias
Source
HERB_v2
Preferred
No
Name
Didemethoxycurcumin
Role
alias
Source
HERB_v2
Preferred
No
Name
Didemethoxycurcumin
Role
alias
Source
itcmdb_public
Preferred
No
Name
bisdesmethoxycurcumin
Role
alias
Source
HERB_v2
Preferred
No
Name
bisdesmethoxycurcumin
Role
alias
Source
itcmdb_public
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
Bisdeme+J2:IJ2thoxycurcumin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
郁金; 姜黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YU JIN; JIANG HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Aromatic Turmeric; Common Turmeric
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1E,4Z,6E)-1,7-Bis(4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,4,6-Heptatrien-3-one, 5-hydroxy-1,7-bis(4-hydroxyphenyl)-,(1E,4Z,6E)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,7-Bis(4-hydroxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
52328-96-8
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT56O
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_002080
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50145907
Role
alias
Source
TCMBank
Preferred
No
Name
C17743
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL131770
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2224E08
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-13,20-22H/b11-5+,12-6+,18-13
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-7789528500
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001762
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002473127
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-742-514
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00179852-01
Role
alias
Source
TCMBank
Preferred
No
Name
NP-010021
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL609967
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001397224
Role
alias
Source
TCMBank
Preferred
No
Name
VUF-9014
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC100067315
Role
alias
Source
TCMBank
Preferred
No
Name
bis demethoxy curcumin
Role
alias
Source
TCMBank
Preferred
No
Name
bis(4-hydroxycinnamoyl)methane
Role
alias
Source
TCMBank
Preferred
No
Name
curcumin iii
Role
alias
Source
TCMBank
Preferred
No
Name
p,p-hydroxy-curucumin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
高良姜Alpinia officinarum(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione24939-16-033171-05-0Bis(4-hydroxycinnamoyl)methaneBis-demethoxycurcuminBisdemethoxycucurminCurcumin IIIDidemethoxycurcuminbisdesmethoxycurcumin17.温里药(11-13)interior-warming medicinalBisdeme+J2:IJ2thoxycurcumin郁金; 姜黄YU JIN; JIANG HUANGAromatic Turmeric; Common Turmeric(1E,4Z,6E)-1,7-Bis(4-hydroxyphenyl)-5-hydroxy-1,4,6-heptatriene-3-one(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one1,4,6-Heptatrien-3-one, 5-hydroxy-1,7-bis(4-hydroxyphenyl)-,(1E,4Z,6E)-1,7-Bis(4-hydroxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one52328-96-8AC1NT56OACon1_002080BDBM50145907C17743CHEMBL131770HMS2224E08InChI=1/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-13,20-22H/b11-5+,12-6+,18-13MCULE-7789528500MEGxp0_001762MLS002473127MolPort-001-742-514NCGC00179852-01NP-010021SCHEMBL609967SMR001397224VUF-9014ZINC100067315bis demethoxy curcuminp,p-hydroxy-curucumin
Cross References
Trusted external identifiers retained for this final record.
Cas
24939-16-091884-88-7
Hit
C1192
Herb
HBIN018620
Npass
NPC68269
Tcmid
2439246237836
Tcmsp
MOL000940MOL000945
Sym Map
SMIT00431
Tcm Id
535961811048110482166701667121027
Pub Chem
5315472
Tcmbank
TCMBANKIN044586TCMBANKIN052625TCMBANKIN058194
Etcm Ingredient
bisdemethoxycurcumin
Itcmdb Generated
ITX-INGREDIENT-7E4DF43CA034ITX-INGREDIENT-814481F9898EITX-INGREDIENT-733B3097DFB2
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.75161
Jx
1.93773
Jy
1.98778
Bic
0.54086
Cic
1.77195
Phi
5.76969
Sic
0.60828
Log D
3
Sc 0
23
Sc 1
24
Sc 2
31
Type
Other ingredients
Alog P
3.606
Chi 0
16.6565
Chi 1
11.0249
Chi 2
9.85254
In Ch I
InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
Mol Wt
308.333
Pmi X
75.2394
Cas Id
24939-16-091884-88-7
Energy
27.21
Sc 3 C
6
Sc 3 P
34
Smiles
c1([H])c([H])c(\C([H])=C([H])\C(=O)\C([H])=C(/O[H])\C([H])=C([H])\c2c([H])c([H])c(O[H])c([H])c2[H])c([H])c([H])c1O[H]
Zagreb
110
37 Flag
37
Chi 3 C
1.56294
Chi 3 P
7.21102
Chi V 0
12.2554
Chi V 1
6.91639
Chi V 2
4.8213
C Count
19
Kappa 1
19.3264
Kappa 2
10.0957
Kappa 3
7.61245
Mol Log P
3.352700000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
92.489
Chi 3 Ch
0
Dipole X
1.21147
Dipole Y
0.38764
Dipole Z
0.00027
Iac Mean
1.36974
In Ch Ikey
PREBVFJICNPEKM-YDWXAUTNSA-N
Is Chiral
0
Ob Score
77.38277.38200887
Suppress
0
Tcm Name
高良姜
Admet Bbb
-0.301
Chi V 3 C
0.48409
Chi V 3 P
2.96291
Es Sum D O
11.71
Es Sum T N
0
E Adj Equ
283.826
E Adj Mag
369.16
Hba Count
1
Hbd Count
3
Iac Total
53.4201
Jurs Rasa
0.69419
Jurs Rncg
0.18922
Jurs Rncs
9.85341
Jurs Rpcg
0.43664
Jurs Rpcs
3.26929
Jurs Rpsa
0.3058
Jurs Sasa
545.191
Jurs Tasa
378.472
Jurs Tpsa
166.719
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
92.5924
Shadow Xz
58.4112
Shadow Yz
19.3859
Shadow Nu
5.99152
Tcm Name2
YU JIN;
JIANG HUANG
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/17.温里药(11-13)/高良姜/structure/bisdemethoxycurcumin.mol2
Reference
6, 660, 4643
Chi V 3 Ch
0
Dipole Mag
1.27198
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
28.042
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.5783
Kappa 2 Am
8.00462
Kappa 3 Am
5.84119
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
12.838
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.875
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.056
Es Sum Dss C
-0.524
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-436.504
Jurs Dpsa 3
74.1595
Jurs Fnsa 1
0.90032
Jurs Fnsa 2
-1.71729
Jurs Fnsa 3
-0.12997
Jurs Fpsa 1
0.09967
Jurs Fpsa 2
0.04126
Jurs Fpsa 3
0.00606
Jurs Pnsa 1
490.848
Jurs Pnsa 2
-936.247
Jurs Pnsa 3
-70.8533
Jurs Ppsa 1
54.3434
Jurs Ppsa 3
3.30627
Jurs Wnsa 1
267.606
Jurs Wnsa 2
-510.433
Jurs Wnsa 3
-38.6286
Jurs Wpsa 1
29.6275
Jurs Wpsa 3
1.80255
Num Pi Bonds
0
Tcm Name En
Alpinia officinarum
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
79.747
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
3
Admet Alog P98
3.606
Admet Ext Ppb
-1.75248
Drug Likeness
0.634
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
5
Es Count Dss C
2
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
12
Organic Count
23
Rad Of Gyration
5.30932
Shadow Xyfrac
0.62241
Shadow Xzfrac
0.84313
Shadow Yzfrac
0.78078
Strain Energy
29.66
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
308.105
Molecular Sasa
527.595
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.3736
Shadow Ylength
7.30174
Shadow Zlength
3.4004
Level1 Name En
interior-warming medicinal
Admet Bbb Level
2
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O
Molecular Savol
471.285
Molecule Weight
308.35
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.36319
Admet Solubility
-3.085
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O
Herb Alias Names
33171-05-024939-16-0Curcumin IIIDidemethoxycurcumin(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dioneBis(4-hydroxycinnamoyl)methaneBis-demethoxycurcuminBisdemethoxycucurminbisdesmethoxycurcumin
Minimized Energy
-2.45
Molecular Weight
308.100
Molecular Volume
235.98
Molecular Weight
308.328
Molecule Formula
C19H16O4
Num Macro Chains
0
Molecular Formula
C19H16O4
Molecular Formula
C19H16O4
Molecular Formula
C19H16O4
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
149.995
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.079
Admet Ext Hepatotoxic
-4.32887
Admet Unknown Alog P98
0
Molecular Surface Area
315.39
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
77.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.284
Admet Ext Ppb Applicability#Md
12.2808
Fda Maximum Daily Dose (Fdamdd)
0.336
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.78591
Admet Ext Ppb Applicability#Mdpvalue
0.048322
Molecular Fractional Polar Surface Area
0.246
Admet Ext Hepatotoxic Applicability#Md
8.79228
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.473044
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.562755
Quantitative Estimate Of Drug Likeness（Qed）
0.634