ITCMDBv1
IngredientID 17694

(e)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one

C25H28O4

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Herb: 4Ingredient: 1Target: 10Links: 21
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17694
Core Entity Id
22838
Source Entity Count
1
Preferred Name
(e)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
Name En
Pubchem Id
5316802
Smiles Canonical
CC(=CCC1=C(C=CC(=C1)C=CC(=O)C2=C(C(=C(C=C2)O)CC=C(C)C)O)O)C
Molecular Formula
C25H28O4
Molecular Weight
392.4950
Inchikey
CBGDCCSHOGQUSW-MDWZMJQESA-N
Inchi
InChI=1S/C25H28O4/c1-16(2)5-9-19-15-18(7-12-22(19)26)8-13-23(27)21-11-14-24(28)20(25(21)29)10-6-17(3)4/h5-8,11-15,26,28-29H,9-10H2,1-4H3/b13-8+
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C(=C(C=C2)O)CC=C(C)C)O)O)C
Cas Id
Ob Score
1.0230
Mol Logp
5.7169
Num H Donors
3
Num H Acceptors
4
Num Rotatable Bonds
7
Drug Likeness
0.3200
Polar Surface Area
77.7600
Molecular Volume
329.6200
Alogp
6.6890

Names

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

Name
(E)-1-[2,4-Dihydroxy-3-(3-Methylbut-2-Enyl)Phenyl]-3-[4-Hydroxy-3-(3-Methylbut-2-Enyl)Phenyl]Prop-2-En-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(e)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(e)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E)-1-(2,4-Dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-(2,4-Dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-(2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-3-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-(2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-3-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
151135-82-9
Role
alias
Source
HERB_v2
Preferred
No
Name
151135-82-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50253160
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50253160
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228881
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228881
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1644933
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1644933
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N4181
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N4181
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kanzonol C
Role
alias
Source
HERB_v2
Preferred
No
Name
Kanzonol C
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12120048
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120048
Role
alias
Source
itcmdb_public
Preferred
No
Name
光果甘草; 甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUANG GUO GAN CAO; GAN CAO; ZHANG GUO GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Licorice; Ural Licorice; Inflated Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one;(e)-1-[2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxy-3-[3-methyl-2-butenyl)phenyl]-2-propen-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-1-[2,4-Dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxy-3-[3-methyl-2-butenyl)phenyl]-2-propen-1-one
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(E)-1-(2,4-Dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)prop-2-en-1-one(E)-1-(2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-3-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)prop-2-en-1-one151135-82-9BDBM50253160CHEBI:228881CHEMBL1644933HY-N4181Kanzonol CLMPK12120048光果甘草; 甘草GUANG GUO GAN CAO; GAN CAO; ZHANG GUO GAN CAOLicorice; Ural Licorice; Inflated Licorice(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one;(e)-1-[2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxy-3-[3-methyl-2-butenyl)phenyl]-2-propen-1-one(E)-1-[2,4-Dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxy-3-[3-methyl-2-butenyl)phenyl]-2-propen-1-one

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN024596HBIN024594
Npass
NPC100067
Tcmid
6024
Tcmsp
MOL004831
Sym Map
SMIT06680SMIT15122SMIT18995
Pub Chem
5316802
Tcmbank
TCMBANKIN055755TCMBANKIN058782
Etcm Ingredient
(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
Itcmdb Generated
ITX-INGREDIENT-61671467569AITX-INGREDIENT-64E6D67ED20C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.55965
Jx
2.23563
Jy
2.28472
Bic
0.66886
Cic
1.29832
Phi
7.85174
Sic
0.73274
Log D
6.669
Sc 0
29
Sc 1
30
Sc 2
41
Type
Other ingredients
Alog P
6.689
Chi 0
21.5517
Chi 1
13.6844
Chi 2
12.6549
In Ch I
InChI=1S/C25H28O4/c1-16(2)5-9-19-15-18(7-12-22(19)26)8-13-23(27)21-11-14-24(28)20(25(21)29)10-6-17(3)4/h5-8,11-15,26,28-29H,9-10H2,1-4H3/b13-8+
Mol Wt
392.4950000000001
Pmi X
226.3
Energy
34.46
Sc 3 C
10
Sc 3 P
49
Smiles
c1(O[H])c([H])c([H])c(C(=O)\C([H])=C([H])\c2c([H])c([H])c(O[H])c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c2[H])c(O[H])c1C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]
Zagreb
142
Chi 3 C
2.359
Chi 3 P
9.46133
Chi V 0
17.3603
Chi V 1
9.5353
Chi V 2
7.51634
Kappa 1
25.2622
Kappa 2
12.1428
Kappa 3
7.88338
Mol Log P
5.716900000000006
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
120.52
Chi 3 Ch
0
Dipole X
3.17516
Dipole Y
-4.40755
Dipole Z
0.00037
Iac Mean
1.29425
In Ch Ikey
CBGDCCSHOGQUSW-MDWZMJQESA-N
Is Chiral
0
Ob Score
1.0231.023038835
Suppress
0
Tcm Name
光果甘草; 甘草
Chi V 3 C
1.18012
Chi V 3 P
4.49885
Es Sum D O
12.604
Es Sum T N
0
E Adj Equ
396.151
E Adj Mag
521.319
Hba Count
1
Hbd Count
3
Iac Total
73.7724
Jurs Rasa
0.78172
Jurs Rncg
0.16445
Jurs Rncs
7.50632
Jurs Rpcg
0.37774
Jurs Rpcs
2.9195
Jurs Rpsa
0.21827
Jurs Sasa
657.785
Jurs Tasa
514.209
Jurs Tpsa
143.576
Num Atoms
29
Num Bonds
30
Num Rings
2
Shadow Xy
121.379
Shadow Xz
60.2937
Shadow Yz
27.5972
Shadow Nu
6.12515
Tcm Name2
GUANG GUO GAN CAO; GAN CAO; ZHANG GUO GAN CAO
V Adj Equ
311.942
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/2431.mol2
Reference
1002, 1154
Chi V 3 Ch
0
Dipole Mag
5.43214
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
30.49
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.4986
Kappa 2 Am
10.1206
Kappa 3 Am
6.35991
Num Hdonors
3
Num Chains
9
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
7.998
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.994
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.933
Es Sum Dss C
1.85
Es Sum S Ch3
7.842
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-575.666
Jurs Dpsa 3
72.9708
Jurs Fnsa 1
0.93757
Jurs Fnsa 2
-2.056
Jurs Fnsa 3
-0.10547
Jurs Fpsa 1
0.06242
Jurs Fpsa 2
0.03106
Jurs Fpsa 3
0.00547
Jurs Pnsa 1
616.726
Jurs Pnsa 2
-1352.4
Jurs Pnsa 3
-69.3709
Jurs Ppsa 1
41.0594
Jurs Ppsa 3
3.59983
Jurs Wnsa 1
405.673
Jurs Wnsa 2
-889.59
Jurs Wnsa 3
-45.6312
Jurs Wpsa 1
27.0083
Jurs Wpsa 3
2.36792
Num Pi Bonds
0
Tcm Name En
Licorice; Ural Licorice; Inflated Licorice
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
0.951
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
6.689
Admet Ext Ppb
5.87299
Drug Likeness
0.32
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
3
Es Count S Ch3
4
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
28
Num Ring Bonds
12
Organic Count
29
Rad Of Gyration
4.41077
Shadow Xyfrac
0.58039
Shadow Xzfrac
0.85079
Shadow Yzfrac
0.80827
Strain Energy
35.36
Es Count Ss Ch2
2
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
392.199
Molecular Sasa
652.885
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.8345
Shadow Ylength
10.0378
Shadow Zlength
3.40145
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C(=C(C=C2)O)CC=C(C)C)O)O)C
Molecular Savol
573.08
Molecule Weight
392.53
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.65796
Admet Solubility
-5.674
Canonical Smiles
CC(=CCC1=C(C=CC(=C1)C=CC(=O)C2=C(C(=C(C=C2)O)CC=C(C)C)O)O)C
Herb Alias Names
Kanzonol C151135-82-9(E)-1-(2,4-Dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)prop-2-en-1-one(E)-1-(2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-3-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)prop-2-en-1-oneCHEMBL1644933CHEBI:228881HY-N4181BDBM50253160LMPK12120048
Minimized Energy
-0.9
Molecular Weight
392.200
Molecular Volume
329.62
Molecular Weight
392.487
Num Macro Chains
0
Molecular Formula
C25H28O4
Molecular Formula
C25H28O4
Molecular Formula
C25H28O4
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
29
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
149.995
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-6.526
Admet Ext Hepatotoxic
-1.68674
Admet Unknown Alog P98
0
Molecular Surface Area
436.44
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
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
0.229
Admet Ext Ppb Applicability#Md
11.9842
Fda Maximum Daily Dose (Fdamdd)
0.881
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7201
Admet Ext Ppb Applicability#Mdpvalue
0.098066
Molecular Fractional Polar Surface Area
0.178
Admet Ext Hepatotoxic Applicability#Md
12.0152
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005338
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000152
Quantitative Estimate Of Drug Likeness（Qed）
0.320