ITCMDBv1
IngredientID 12065

Bavachalcone

C20H20O4

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

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Herb: 3Ingredient: 1Target: 6Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12065
Core Entity Id
16578
Source Entity Count
1
Preferred Name
Bavachalcone
Name En
Pubchem Id
6450879
Smiles Canonical
CC(=CCC1=CC(=C(C=C1O)O)C(=O)C=CC2=CC=C(C=C2)O)C
Molecular Formula
C20H20O4
Molecular Weight
324.3760
Inchikey
BLZGPHNVMRXDCB-UXBLZVDNSA-N
Inchi
InChI=1S/C20H20O4/c1-13(2)3-7-15-11-17(20(24)12-19(15)23)18(22)10-6-14-4-8-16(21)9-5-14/h3-6,8-12,21,23-24H,7H2,1-2H3/b10-6+
Isomeric Smiles
CC(=CCC1=CC(=C(C=C1O)O)C(=O)/C=C/C2=CC=C(C=C2)O)C
Cas Id
Ob Score
Mol Logp
4.2082
Num H Donors
3
Num H Acceptors
4
Num Rotatable Bonds
5
Drug Likeness
0.4370
Polar Surface Area
77.7600
Molecular Volume
258.6200
Alogp
4.8320

Names

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

Name
Bavachalcone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bavachalcone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bavachalcone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bavachalcone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bavachalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
补骨脂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BU GU ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Malaytea Scurfpea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-1-(2,4-Dihydroxy-5-(3-methyl-but-2-enyl)-phenyl)-3-(4-hydroxy-phenyl)-propenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-(2,4-Dihydroxy-5-(3-methyl-but-2-enyl)-phenyl)-3-(4-hydroxy-phenyl)-propenone
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
28448-85-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
28448-85-3
Role
alias
Source
HERB_v2
Preferred
No
Name
BLZGPHNVMRXDCB-UXBLZVDNSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
BLZGPHNVMRXDCB-UXBLZVDNSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464428
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464428
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD18427734
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD18427734
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1576619
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1576619
Role
alias
Source
itcmdb_public
Preferred
No
Name
broussochalcone B
Role
alias
Source
itcmdb_public
Preferred
No
Name
broussochalcone B
Role
alias
Source
HERB_v2
Preferred
No
Name
broussochalcone b;bavachalcone
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

补骨脂BU GU ZHIMalaytea Scurfpea(E)-1-(2,4-Dihydroxy-5-(3-methyl-but-2-enyl)-phenyl)-3-(4-hydroxy-phenyl)-propenone(E)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one28448-85-3BLZGPHNVMRXDCB-UXBLZVDNSA-NCHEMBL464428MFCD18427734SCHEMBL1576619broussochalcone Bbroussochalcone b;bavachalcone

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017631HBIN018864
Npass
NPC30501
Tcmid
21712630
Sym Map
SMIT22521
Tcm Id
6420
Pub Chem
6450879
Tcmbank
TCMBANKIN039916TCMBANKIN058811
Etcm Ingredient
Bavachalcone
Itcmdb Generated
ITX-INGREDIENT-7F53C59E1FA3ITX-INGREDIENT-D8CFFF2EDAD0

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.51789
Jx
2.21769
Jy
2.27381
Bic
0.69148
Cic
1.06706
Phi
5.8171
Sic
0.76726
Log D
4.804
Sc 0
24
Sc 1
25
Sc 2
34
Type
Blood ingredients
Alog P
4.832
Chi 0
17.6899
Chi 1
11.3631
Chi 2
10.5016
In Ch I
InChI=1S/C20H20O4/c1-13(2)3-7-15-11-17(20(24)12-19(15)23)18(22)10-6-14-4-8-16(21)9-5-14/h3-6,8-12,21,23-24H,7H2,1-2H3/b10-6+
Mol Wt
324.376
Pmi X
262.421
Energy
27.27
Sc 3 C
8
Sc 3 P
40
Smiles
CC(=CCC1=CC(=C(C=C1O)O)C(=O)C=CC2=CC=C(C=C2)O)C
Zagreb
118
37 Flag
37
Chi 3 C
1.9109
Chi 3 P
7.86551
Chi V 0
13.6531
Chi V 1
7.56217
Chi V 2
5.77278
C Count
20
Kappa 1
20.3136
Kappa 2
9.62975
Kappa 3
6.35249
Mol Log P
4.208200000000003
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
96.277
Chi 3 Ch
0
Dipole X
2.87376
Dipole Y
-2.11923
Dipole Z
-0.00033
Iac Mean
1.34858
In Ch Ikey
BLZGPHNVMRXDCB-UXBLZVDNSA-N
Is Chiral
0
Suppress
0
Tcm Name
补骨脂
Admet Bbb
0.078
Chi V 3 C
0.82169
Chi V 3 P
3.51288
Es Sum D O
12.314
Es Sum T N
0
E Adj Equ
310.179
E Adj Mag
413.947
Hba Count
1
Hbd Count
3
Iac Total
59.3379
Jurs Rasa
0.70478
Jurs Rncg
0.18592
Jurs Rncs
9.72148
Jurs Rpcg
0.39656
Jurs Rpcs
2.9692
Jurs Rpsa
0.29521
Jurs Sasa
558.934
Jurs Tasa
393.929
Jurs Tpsa
165.005
Num Atoms
24
Num Bonds
25
Num Rings
2
Shadow Xy
98.3043
Shadow Xz
43.5754
Shadow Yz
32.9014
Shadow Nu
4.54419
Tcm Name2
BU GU ZHI
V Adj Equ
245.213
V Adj Mag
282.193
Mol2 Path
/TCM_database/2007_3d_all/02171.mol2
Reference
2, 545, 5508
Chi V 3 Ch
0
Dipole Mag
3.57066
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
29.078
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.8181
Kappa 2 Am
7.83531
Kappa 3 Am
4.9869
Num Hdonors
3
Num Chains
7
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
9.105
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.33
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.888
Es Sum Dss C
0.737
Es Sum S Ch3
3.896
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-489.375
Jurs Dpsa 3
74.667
Jurs Fnsa 1
0.93777
Jurs Fnsa 2
-1.82046
Jurs Fnsa 3
-0.1275
Jurs Fpsa 1
0.06222
Jurs Fpsa 2
0.02949
Jurs Fpsa 3
0.00609
Jurs Pnsa 1
524.155
Jurs Pnsa 2
-1017.52
Jurs Pnsa 3
-71.2611
Jurs Ppsa 1
34.7798
Jurs Ppsa 3
3.40589
Jurs Wnsa 1
292.968
Jurs Wnsa 2
-568.724
Jurs Wnsa 3
-39.8303
Jurs Wpsa 1
19.4396
Jurs Wpsa 3
1.90367
Num Pi Bonds
0
Tcm Name En
Malaytea Scurfpea
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
0.482
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
4.832
Admet Ext Ppb
2.1912
Drug Likeness
0.437
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
3
Es Count Dss C
2
Es Count S Ch3
2
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
20
Num Ring Bonds
12
Organic Count
24
Rad Of Gyration
3.94985
Shadow Xyfrac
0.53696
Shadow Xzfrac
0.82905
Shadow Yzfrac
0.81666
Strain Energy
30.68
Es Count Ss Ch2
1
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
324.136
Molecular Sasa
548.267
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4545
Shadow Ylength
11.8459
Shadow Zlength
3.40094
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC1=CC(=C(C=C1O)O)C(=O)/C=C/C2=CC=C(C=C2)O)C
Molecular Savol
484.885
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.02497
Admet Solubility
-4.297
Canonical Smiles
CC(=CCC1=CC(=C(C=C1O)O)C(=O)C=CC2=CC=C(C=C2)O)C
Herb Alias Names
28448-85-3broussochalcone B(E)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one(E)-1-(2,4-Dihydroxy-5-(3-methyl-but-2-enyl)-phenyl)-3-(4-hydroxy-phenyl)-propenone(E)-1-[2,4-Dihydroxy-5-(3-methyl-but-2-enyl)-phenyl]-3-(4-hydroxy-phenyl)-propenoneMFCD18427734CHEMBL464428SCHEMBL1576619BLZGPHNVMRXDCB-UXBLZVDNSA-N
Minimized Energy
-3.41
Molecular Weight
324.140
Molecular Volume
258.62
Molecular Weight
324.37
Molecule Formula
C20H20O4|C21H22O4
Num Macro Chains
0
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
25
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
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.864
Admet Ext Hepatotoxic
-1.91891
Admet Unknown Alog P98
0
Molecular Surface Area
345.29
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
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
0.273
Admet Ext Ppb Applicability#Md
11.583
Fda Maximum Daily Dose (Fdamdd)
0.902
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.399
Admet Ext Ppb Applicability#Mdpvalue
0.215897
Molecular Fractional Polar Surface Area
0.225
Admet Ext Hepatotoxic Applicability#Md
11.7796
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.010268
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00039
Quantitative Estimate Of Drug Likeness（Qed）
0.437