ITCMDBv1
IngredientID 17692

(e)-1-[2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(2,2-dimethyl-8-hydroxy-2h-benzo-pyran-6-yl)-2-propen-1-one

C25H26O5

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Herb: 5Ingredient: 1Target: 4Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17692
Core Entity Id
22836
Source Entity Count
1
Preferred Name
(e)-1-[2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(2,2-dimethyl-8-hydroxy-2h-benzo-pyran-6-yl)-2-propen-1-one
Name En
Pubchem Id
5316801
Smiles Canonical
CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC(=C3C(=C2)C=CC(O3)(C)C)O)O)C
Molecular Formula
C25H26O5
Molecular Weight
406.4780
Inchikey
DYPJOHFWCNIBKZ-RMKNXTFCSA-N
Inchi
InChI=1S/C25H26O5/c1-15(2)5-7-18-21(27)10-8-19(23(18)29)20(26)9-6-16-13-17-11-12-25(3,4)30-24(17)22(28)14-16/h5-6,8-14,27-29H,7H2,1-4H3/b9-6+
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC3=C(C(=C2)O)OC(C=C3)(C)C)O)C
Cas Id
Ob Score
Mol Logp
5.3924
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
5
Drug Likeness
0.3520
Polar Surface Area
86.9900
Molecular Volume
331.3300
Alogp
5.6200

Names

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

Name
(E)-1-[2,4-Dihydroxy-3-(3-Methyl-2-Butenyl)Phenyl]-3-(2,2-Dimethyl-8-Hydroxy-2H-Benzo-Pyran-6-Yl)-2-Propen-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E)-1-[2,4-Dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(2,2-dimethyl-8-hydroxy-2H-benzopyran-6-yl)-2-propen-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(e)-1-[2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(2,2-dimethyl-8-hydroxy-2h-benzo-pyran-6-yl)-2-propen-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(e)-1-[2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(2,2-dimethyl-8-hydroxy-2h-benzo-pyran-6-yl)-2-propen-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(e)-1-[2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(2,2-dimethyl-8-hydroxy-2h-benzo-pyran-6-yl)-2-propen-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(8-hydroxy-2,2-dimethylchromen-6-yl)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-(8-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(e)-1-[2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(2,2-dimethyl-8-hydroxy-2h-benzopyran-6-yl)-2-propen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-(3-(3-Methyl-2-butenyl)-2,4-(dihydroxy)phenyl)-3-(2,2-dimethyl-8-hydroxy-2H-benzopyran-6-yl)-2-propen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(3-(3-Methyl-2-butenyl)-2,4-(dihydroxy)phenyl)-3-(2,2-dimethyl-8-hydroxy-2H-benzopyran-6-yl)-2-propen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
151135-83-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
151135-83-0
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propen-1-one, 1-(2,4-dihydroxy-3-(3-Methyl-2-butenyl)phenyl)-3-(8-hydroxy-2,2-dimethyl-2H-benzopyran-6-yl)-, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propen-1-one, 1-(2,4-dihydroxy-3-(3-Methyl-2-butenyl)phenyl)-3-(8-hydroxy-2,2-dimethyl-2H-benzopyran-6-yl)-, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3,2',4'-Trihydroxy-6'',6''-dimethyl-3'-prenylpyrano[2'',3'':4,5]chalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,2',4'-Trihydroxy-6'',6''-dimethyl-3'-prenylpyrano[2'',3'':4,5]chalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50496209
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50496209
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2204386
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2204386
Role
alias
Source
itcmdb_public
Preferred
No
Name
DMDBP
Role
alias
Source
HERB_v2
Preferred
No
Name
DMDBP
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12120084
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120084
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL24075561
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL24075561
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;ZHANG GUO GAN CAO;GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Licorice ;Ural Licorice ;Inflated Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(E)-1-[2,4-Dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(2,2-dimethyl-8-hydroxy-2H-benzopyran-6-yl)-2-propen-1-one(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(8-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one1-(3-(3-Methyl-2-butenyl)-2,4-(dihydroxy)phenyl)-3-(2,2-dimethyl-8-hydroxy-2H-benzopyran-6-yl)-2-propen-1-one151135-83-02-Propen-1-one, 1-(2,4-dihydroxy-3-(3-Methyl-2-butenyl)phenyl)-3-(8-hydroxy-2,2-dimethyl-2H-benzopyran-6-yl)-, (2E)-3,2',4'-Trihydroxy-6'',6''-dimethyl-3'-prenylpyrano[2'',3'':4,5]chalconeBDBM50496209CHEMBL2204386DMDBPLMPK12120084SCHEMBL24075561光果甘草;甘草;GUANG GUO GAN CAO;ZHANG GUO GAN CAO;GAN CAOLicorice ;Ural Licorice ;Inflated Licorice

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN024593
Npass
NPC237994
Tcmid
258896023
Sym Map
SMIT15121
Pub Chem
5316801
Tcmbank
TCMBANKIN030507TCMBANKIN055754
Etcm Ingredient
(E)-1-[2,4-Dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(2,2-dimethyl-8-hydroxy-2H-benzopyran-6-yl)-2-propen-1-one
Itcmdb Generated
ITX-INGREDIENT-39184A5551C7ITX-INGREDIENT-9E63D0FF7B69

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.7185
Jx
1.83391
Jy
1.88888
Bic
0.68959
Cic
1.18838
Phi
6.19467
Sic
0.75781
Log D
5.6
Sc 0
30
Sc 1
32
Sc 2
47
Type
Other ingredients
Alog P
5.62
Chi 0
22.0517
Chi 1
14.0702
Chi 2
13.913
In Ch I
InChI=1S/C25H26O5/c1-15(2)5-7-18-21(27)10-8-19(23(18)29)20(26)9-6-16-13-17-11-12-25(3,4)30-24(17)22(28)14-16/h5-6,8-14,27-29H,7H2,1-4H3/b9-6+
Mol Wt
406.4780000000001
Pmi X
237.608
Energy
43.84
Sc 3 C
14
Sc 3 P
58
Smiles
CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC(=C3C(=C2)C=CC(O3)(C)C)O)O)C
Zagreb
158
Chi 3 C
3.29395
Chi 3 P
10.5332
Chi V 0
17.5614
Chi V 1
9.72042
Chi V 2
8.13981
Kappa 1
24.6387
Kappa 2
10.2924
Kappa 3
6.2925
Mol Log P
5.392400000000007
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
120.669
Chi 3 Ch
0
Dipole X
-4.97094
Dipole Y
4.04331
Dipole Z
0.0623
Iac Mean
1.34454
In Ch Ikey
DYPJOHFWCNIBKZ-RMKNXTFCSA-N
Is Chiral
0
Suppress
0
Tcm Name
光果甘草;甘草;
Chi V 3 C
1.65224
Chi V 3 P
4.81483
Es Sum D O
12.654
Es Sum T N
0
E Adj Equ
453.058
E Adj Mag
616.131
Hba Count
2
Hbd Count
3
Iac Total
75.2944
Jurs Rasa
0.76903
Jurs Rncg
0.15317
Jurs Rncs
5.51448
Jurs Rpcg
0.25593
Jurs Rpcs
1.91624
Jurs Rpsa
0.23096
Jurs Sasa
649.481
Jurs Tasa
499.476
Jurs Tpsa
150.005
Num Atoms
30
Num Bonds
32
Num Rings
3
Shadow Xy
115.49
Shadow Xz
65.431
Shadow Yz
37.9693
Shadow Nu
3.28566
Tcm Name2
GUANG GUO GAN CAO;ZHANG GUO GAN CAO;GAN CAO
V Adj Equ
333.051
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/2430.mol2
Reference
1002, 1154
Chi V 3 Ch
0
Dipole Mag
6.40799
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
30.84
Es Sum Ss O
5.79
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.8688
Kappa 2 Am
8.49797
Kappa 3 Am
5.0308
Num Hdonors
3
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.131
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.877
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
8.535
Es Sum Dss C
0.634
Es Sum S Ch3
7.629
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-547.557
Jurs Dpsa 3
73.5378
Jurs Fnsa 1
0.92153
Jurs Fnsa 2
-2.16899
Jurs Fnsa 3
-0.10643
Jurs Fpsa 1
0.07846
Jurs Fpsa 2
0.05763
Jurs Fpsa 3
0.0068
Jurs Pnsa 1
598.519
Jurs Pnsa 2
-1408.71
Jurs Pnsa 3
-69.118
Jurs Ppsa 1
50.962
Jurs Ppsa 3
4.41982
Jurs Wnsa 1
388.726
Jurs Wnsa 2
-914.933
Jurs Wnsa 3
-44.8908
Jurs Wpsa 1
33.0989
Jurs Wpsa 3
2.87059
Num Pi Bonds
0
Tcm Name En
Licorice ;Ural Licorice ;Inflated Licorice
Admet Psa 2 D
88.677
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.325
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.503
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
5.62
Admet Ext Ppb
4.5487
Drug Likeness
0.352
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
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
5
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
17
Organic Count
30
Rad Of Gyration
4.88704
Shadow Xyfrac
0.55151
Shadow Xzfrac
0.58437
Shadow Yzfrac
0.59575
Strain Energy
36.59
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
406.178
Molecular Sasa
636.089
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.1804
Shadow Ylength
10.9176
Shadow Zlength
5.83759
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC3=C(C(=C2)O)OC(C=C3)(C)C)O)C
Molecular Savol
561.087
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.66956
Admet Solubility
-5.449
Canonical Smiles
CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC3=C(C(=C2)O)OC(C=C3)(C)C)O)C
Herb Alias Names
DMDBP151135-83-0CHEMBL2204386(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(8-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one1-(3-(3-Methyl-2-butenyl)-2,4-(dihydroxy)phenyl)-3-(2,2-dimethyl-8-hydroxy-2H-benzopyran-6-yl)-2-propen-1-one3,2',4'-Trihydroxy-6'',6''-dimethyl-3'-prenylpyrano[2'',3'':4,5]chalcone2-Propen-1-one, 1-(2,4-dihydroxy-3-(3-Methyl-2-butenyl)phenyl)-3-(8-hydroxy-2,2-dimethyl-2H-benzopyran-6-yl)-, (2E)-SCHEMBL24075561BDBM50496209LMPK12120084
Minimized Energy
7.25
Molecular Weight
406.180
Molecular Volume
331.33
Molecular Weight
406.471
Molecule Formula
C25H26O5
Num Macro Chains
0
Molecular Formula
C25H26O5
Molecular Formula
C25H26O5
Molecular Formula
C25H26O5
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-6.18
Admet Ext Hepatotoxic
-3.79923
Admet Unknown Alog P98
0
Molecular Surface Area
432
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.245
Admet Ext Ppb Applicability#Md
12.892
Fda Maximum Daily Dose (Fdamdd)
0.880
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.7693
Admet Ext Ppb Applicability#Mdpvalue
0.008058
Molecular Fractional Polar Surface Area
0.201
Admet Ext Hepatotoxic Applicability#Md
12.7485
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000523
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000006
Quantitative Estimate Of Drug Likeness（Qed）
0.352