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Herb: 10Ingredient: 1Reference: 10Target: 12Links: 32
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13210
- Core Entity Id
- 17851
- Source Entity Count
- 1
- Preferred Name
- Butein
- Name En
- Pubchem Id
- 5281222
- Smiles Canonical
- C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O)O
- Molecular Formula
- C15H12O5
- Molecular Weight
- 272.2560
- Inchikey
- AYMYWHCQALZEGT-KTAJNNJTSA-N
- Inchi
- InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+
- Isomeric Smiles
- C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O)O
- Cas Id
- 21849-70-7
- Ob Score
- 1.3740
- Mol Logp
- 2.4051
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3910
- Polar Surface Area
- 97.9900
- Molecular Volume
- 200.3100
- Alogp
- 2.7340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(Z)-1-(2,4-Dihydroxyphenyl)-3-(3,4-Dihydroxyphenyl)Prop-2-En-1-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(Z)-1-(2,4-Dihydroxyphenyl)-3-(3,4-Dihydroxyphenyl)Prop-2-En-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(Z)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(z)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(z)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Butein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Butein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Butein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Butein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2,4-Dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
2',3,4,4'-Tetrahydrochalcone
Role
alias
Source
TCMBank
Preferred
No
Name
2',3,4,4'-Tetrahydroxychalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',3,4,4'-Tetrahydroxychalcone
Role
alias
Source
TCMBank
Preferred
No
Name
2',3,4,4'-Tetrahydroxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
2',4',3,4-Tetrahydroxychalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',4',3,4-Tetrahydroxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-, (2E)-
Role
alias
Source
TCMBank
Preferred
No
Name
21849-70-7
Role
alias
Source
TCMBank
Preferred
No
Name
2′,4′,3,4-Tetrahydroxychalcone
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,2',4'-Tetrahydroxychalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,2',4'-Tetrahydroxychalcone
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,2',4'-Tetrahydroxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
487-52-5
Role
alias
Source
TCMBank
Preferred
No
Name
487-52-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
487-52-5
Role
alias
Source
HERB_v2
Preferred
No
Name
4WVS5M0LGF
Role
alias
Source
HERB_v2
Preferred
No
Name
4WVS5M0LGF
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQY7L
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQY7L
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NST6X
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS057944
Role
alias
Source
TCMBank
Preferred
No
Name
Acrylophenone, 2',4'-dihydroxy-3-(3,4-dihydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
B178_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
C08578
Role
alias
Source
TCMBank
Preferred
No
Name
Chalcone, 2',3,4,4'-tetrahydroxy- (7CI,8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-659-5
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-659-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-659-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSCI1_000162
Role
alias
Source
TCMBank
Preferred
No
Name
MolMap_000005
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163519-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_018489
Role
alias
Source
TCMBank
Preferred
No
Name
NSC652892
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL25202104
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL25202104
Role
alias
Source
itcmdb_public
Preferred
No
Name
ST5331397
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-4WVS5M0LGF
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4WVS5M0LGF
Role
alias
Source
itcmdb_public
Preferred
No
Name
butein
Role
alias
Source
TCMBank
Preferred
No
Name
2',3,4,4'-tetrahydrochalcone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2',3,4,4'-tetrahydroxy Chalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,2a(2),4a(2)-Tetrahydroxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
AYMYWHCQALZEGT-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
BCP31369
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501305216
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS3653H04
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Z)-1-(2,4-Dihydroxyphenyl)-3-(3,4-Dihydroxyphenyl)Prop-2-En-1-One(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one1-(2,4-Dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one2',3,4,4'-Tetrahydrochalcone2',3,4,4'-Tetrahydroxychalcone2',4',3,4-Tetrahydroxychalcone2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-, (2E)-21849-70-72′,4′,3,4-Tetrahydroxychalcone3,4,2',4'-Tetrahydroxychalcone487-52-54WVS5M0LGFAC1NQY7LAC1NST6XAIDS057944Acrylophenone, 2',4'-dihydroxy-3-(3,4-dihydroxyphenyl)-B178_SIGMAC08578Chalcone, 2',3,4,4'-tetrahydroxy- (7CI,8CI)EINECS 207-659-5HSCI1_000162MolMap_000005NCGC00163519-01NCI60_018489NSC652892SCHEMBL25202104ST5331397UNII-4WVS5M0LGF2',3,4,4'-tetrahydroxy Chalcone3,4,2a(2),4a(2)-TetrahydroxychalconeAYMYWHCQALZEGT-UHFFFAOYSA-NBCP31369DTXSID501305216HMS3653H04
Cross References
Trusted external identifiers retained for this final record.
Cas
21849-70-7
Hit
C1199
Herb
HBIN019083HBIN048714HBIN003849
Npass
NPC148473NPC26697
Tcmid
27793202242002
Tcmsp
MOL000460MOL002974
Sym Map
SMIT03059SMIT05121SMIT14524SMIT19494
Tcm Id
118801188121046
Pub Chem
528122253155622483
Tcmbank
TCMBANKIN004824TCMBANKIN036810TCMBANKIN058113
Etcm Ingredient
2',3,4,4'-Tetrahydrochalcone
Itcmdb Generated
ITX-INGREDIENT-312615B835D2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08418
Jx
2.16209
Jy
2.23751
Bic
0.63486
Cic
1.23774
Phi
4.06815
Sic
0.71361
Log D
2.334
Sc 0
20
Sc 1
21
Sc 2
29
Type
Other ingredients
Alog P
2.734
Chi 0
14.6983
Chi 1
9.46923
Chi 2
8.74764
In Ch I
InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1-
Mol Wt
272.256
Pmi X
83.4691
Cas Id
21849-70-7
Energy
30.29
Sc 3 C
7
Sc 3 P
35
Smiles
C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O)O
Zagreb
100
37 Flag
37
Chi 3 C
1.57169
Chi 3 P
6.96579
Chi V 0
10.3159
Chi V 1
5.7353
Chi V 2
4.14718
C Count
15
Kappa 1
16.3719
Kappa 2
7.31985
Kappa 3
4.49632
Mol Log P
2.405100000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
73.728
Chi 3 Ch
0
Dipole X
0.07913
Dipole Y
-3.5831
Dipole Z
0.00114
Iac Mean
1.46148
In Ch Ikey
AYMYWHCQALZEGT-KTAJNNJTSA-NAYMYWHCQALZEGT-ORCRQEGFSA-N
Is Chiral
0
Ob Score
1.3741.3742856131.37428683.77993183.7799313283.78
Suppress
01
Admet Bbb
-0.9
Chi V 3 C
0.4955
Chi V 3 P
2.6734
Es Sum D O
11.861
Es Sum T N
0
E Adj Equ
247.661
E Adj Mag
339.763
Hba Count
1
Hbd Count
4
Iac Total
46.7674
Jurs Rasa
0.52037
Jurs Rncg
0.18089
Jurs Rncs
9.49729
Jurs Rpcg
0.31225
Jurs Rpcs
2.41339
Jurs Rpsa
0.47962
Jurs Sasa
454.389
Jurs Tasa
236.454
Jurs Tpsa
217.935
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
78.4804
Shadow Xz
43.6864
Shadow Yz
21.5441
Shadow Nu
4.55758
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/降香/3D/butein.mol2
Chi V 3 Ch
0
Dipole Mag
3.58396
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
37.178
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.1066
Kappa 2 Am
5.76773
Kappa 3 Am
3.38405
Num Hdonors
4
Num Chains
6
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
7.814
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.398
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.658
Es Sum Dss C
-0.449
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
-370.821
Jurs Dpsa 3
86.2783
Jurs Fnsa 1
0.90804
Jurs Fnsa 2
-1.81125
Jurs Fnsa 3
-0.18039
Jurs Fpsa 1
0.09195
Jurs Fpsa 2
0.05536
Jurs Fpsa 3
0.00949
Jurs Pnsa 1
412.605
Jurs Pnsa 2
-823.011
Jurs Pnsa 3
-81.9651
Jurs Ppsa 1
41.784
Jurs Ppsa 3
4.31312
Jurs Wnsa 1
187.484
Jurs Wnsa 2
-373.968
Jurs Wnsa 3
-37.2441
Jurs Wpsa 1
18.9862
Jurs Wpsa 3
1.95983
Num Pi Bonds
0
Admet Psa 2 D
100.562
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
4
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
5
Num H Donors
4
Admet Alog P98
2.733
Admet Ext Ppb
-2.93254
Drug Likeness
0.391
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
12
Organic Count
20
Rad Of Gyration
3.68161
Shadow Xyfrac
0.62382
Shadow Xzfrac
0.82905
Shadow Yzfrac
0.78048
Strain Energy
31.74
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
272.068
Molecular Sasa
453.284
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.497
Shadow Ylength
8.118
Shadow Zlength
3.40026
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O)OC1=CC(=C(C=C1/C=C\C(=O)C2=C(C=C(C=C2)O)O)O)O
Molecular Savol
405.822
Molecule Weight
272.27
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.55062
Admet Solubility
-2.537
Canonical Smiles
C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O)O
Herb Alias Names
487-52-52',3,4,4'-Tetrahydroxychalcone2',4',3,4-Tetrahydroxychalcone3,4,2',4'-Tetrahydroxychalcone(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-oneAC1NQY7LUNII-4WVS5M0LGF4WVS5M0LGFEINECS 207-659-5
Minimized Energy
-1.45
Molecular Weight
272.070
Molecular Volume
200.31
Molecular Weight
272.25
Molecule Formula
C15H12O5
Num Macro Chains
0
Molecular Formula
C15H12O5
Molecular Formula
C15H12O5
Molecular Formula
C15H12O5
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5121.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
185.497
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.698
Admet Ext Hepatotoxic
-3.20112
Admet Unknown Alog P98
0
Molecular Surface Area
265.39
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
97.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.409
Admet Ext Ppb Applicability#Md
11.299
Fda Maximum Daily Dose (Fdamdd)
0.662
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.22594
Admet Ext Ppb Applicability#Mdpvalue
0.336553
Molecular Fractional Polar Surface Area
0.369
Admet Ext Hepatotoxic Applicability#Md
8.58412
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.693035
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.665714
Quantitative Estimate Of Drug Likeness（Qed）
0.391