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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11927
- Core Entity Id
- 16423
- Source Entity Count
- 1
- Preferred Name
- Bavachinin
- Name En
- Pubchem Id
- 10337211
- Smiles Canonical
- CC(=CCC1=C(C=C2C(=C1)C(=O)CC(O2)C3=CC=C(C=C3)O)OC)C
- Molecular Formula
- C21H22O4
- Molecular Weight
- 338.4030
- Inchikey
- VOCGSQHKPZSIKB-FQEVSTJZSA-N
- Inchi
- InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1
- Isomeric Smiles
- CC(=CCC1=CC2=C(C=C1OC)O[C@@H](CC2=O)C3=CC=C(C=C3)O)C
- Cas Id
- 19879-30-2
- Ob Score
- Mol Logp
- 4.6160
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8270
- Polar Surface Area
- 55.7600
- Molecular Volume
- 284.6800
- Alogp
- 4.6980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bacachinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bacachinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bacachinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bavachinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bavachinin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bavachinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bavachinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
bacachinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
bavachinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
19879-30-2
Role
alias
Source
HERB_v2
Preferred
No
Name
19879-30-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Hydroxy-7-methoxy-6-(3-methyl-2-butenyl)flavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Hydroxy-7-methoxy-6-(3-methyl-2-butenyl)flavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methyl-2-buten-1-yl)-, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methyl-2-buten-1-yl)-, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7-O-Methylbavachin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-O-Methylbavachin
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS015903276
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS015903276
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 3629340
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 3629340
Role
alias
Source
HERB_v2
Preferred
No
Name
Bavachinin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Bavachinin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3425797
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3425797
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-VL3EV483SZ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-VL3EV483SZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
VL3EV483SZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
VL3EV483SZ
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Bacachinin(2S)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one19879-30-24'-Hydroxy-7-methoxy-6-(3-methyl-2-butenyl)flavanone4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methyl-2-buten-1-yl)-, (2S)-7-O-MethylbavachinAKOS015903276BRN 3629340Bavachinin ACHEMBL3425797UNII-VL3EV483SZVL3EV483SZ
Cross References
Trusted external identifiers retained for this final record.
Cas
19879-30-2
Herb
HBIN017479HBIN017633
Npass
NPC110969
Tcmid
217330648
Sym Map
SMIT22524
Tcm Id
6418
Pub Chem
1033721140484423
Tcmbank
TCMBANKIN041164TCMBANKIN043324
Etcm Ingredient
BacachininBavachinin
Itcmdb Generated
ITX-INGREDIENT-3B1C2257E209ITX-INGREDIENT-78633B7CB219
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.67327
Jx
1.88845
Jy
1.95859
Bic
0.71613
Cic
0.97058
Phi
5.13479
Sic
0.79099
Log D
4.697
Sc 0
25
Sc 1
27
Sc 2
38
Type
Blood ingredients,Metabolic ingredients
Alog P
4.698
Chi 0
17.9743
Chi 1
11.9736
Chi 2
11.0237
In Ch I
InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m1/s1
Mol Wt
338.403
Pmi X
118.66
Energy
37.8
Sc 3 C
9
Sc 3 P
49
Smiles
CC(=CCC1=C(C=C2C(=C1)C(=O)CC(O2)C3=CC=C(C=C3)O)OC)CCC(=CCC1=CC2=C(C=C1OC)OC(CC2=O)C3=CC=C(C=C3)O)C
Zagreb
130
37 Flag
37
Chi 3 C
1.90204
Chi 3 P
8.82987
Chi V 0
14.705
Chi V 1
8.30695
Chi V 2
6.47113
C Count
21
Kappa 1
19.7531
Kappa 2
8.79224
Kappa 3
4.83798
Mol Log P
4.616000000000005
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
97.747
Chi 3 Ch
0
Dipole X
-2.22527
Dipole Y
-1.20173
Dipole Z
-0.30714
Iac Mean
1.33445
In Ch Ikey
VOCGSQHKPZSIKB-FQEVSTJZSA-NVOCGSQHKPZSIKB-HXUWFJFHSA-N
Is Chiral
0
Suppress
0
Admet Bbb
0.412
Chi V 3 C
0.90701
Chi V 3 P
4.31813
Es Sum D O
12.64
Es Sum T N
0
E Adj Equ
351.62
E Adj Mag
474.842
Hba Count
3
Hbd Count
1
Iac Total
62.7195
Jurs Rasa
0.79963
Jurs Rncg
0.19589
Jurs Rncs
10.1169
Jurs Rpcg
0.26317
Jurs Rpcs
1.84337
Jurs Rpsa
0.20036
Jurs Sasa
563.62
Jurs Tasa
450.688
Jurs Tpsa
112.932
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
100.297
Shadow Xz
56.3888
Shadow Yz
29.1051
Shadow Nu
4.58727
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2007_3d_all/02173.mol2
Reference
2, 5452, 630
Chi V 3 Ch
0
Dipole Mag
2.5476
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
9.424
Es Sum Ss O
11.535
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.5497
Kappa 2 Am
7.31462
Kappa 3 Am
3.87366
Num Hdonors
1
Num Chains
6
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
10.428
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.902
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.108
Es Sum Dss C
1.273
Es Sum S Ch3
5.706
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-305.67
Jurs Dpsa 3
57.7723
Jurs Fnsa 1
0.77116
Jurs Fnsa 2
-1.42083
Jurs Fnsa 3
-0.08884
Jurs Fpsa 1
0.22883
Jurs Fpsa 2
0.14606
Jurs Fpsa 3
0.01367
Jurs Pnsa 1
434.645
Jurs Pnsa 2
-800.807
Jurs Pnsa 3
-50.0667
Jurs Ppsa 1
128.975
Jurs Ppsa 3
7.70561
Jurs Wnsa 1
244.975
Jurs Wnsa 2
-451.351
Jurs Wnsa 3
-28.2186
Jurs Wpsa 1
72.6929
Jurs Wpsa 3
4.34303
Num Pi Bonds
0
Admet Psa 2 D
55.976
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.999
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.353
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
4.698
Admet Ext Ppb
-0.49811
Drug Likeness
0.827
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
1
Es Count Dss C
2
Es Count S Ch3
3
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
22
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.35325
Shadow Xyfrac
0.54946
Shadow Xzfrac
0.7578
Shadow Yzfrac
0.73142
Strain Energy
35.33
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
338.152
Molecular Sasa
559.249
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.4754
Shadow Ylength
9.88002
Shadow Zlength
4.02753
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC1=CC2=C(C=C1OC)O[C@@H](CC2=O)C3=CC=C(C=C3)O)CCC(=CCC1=CC2=C(C=C1OC)O[C@H](CC2=O)C3=CC=C(C=C3)O)C
Molecular Savol
490.813
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
4.09209
Admet Solubility
-5.376
Canonical Smiles
CC(=CCC1=CC2=C(C=C1OC)OC(CC2=O)C3=CC=C(C=C3)O)C
Herb Alias Names
CHEMBL3425797AKOS015903276
Minimized Energy
2.47
Molecular Weight
338.150
Molecular Volume
284.68
Molecular Weight
338.4
Molecule Formula
C21H22O4
Num Macro Chains
0
Molecular Formula
C21H22O4
Molecular Formula
C21H22O4
Molecular Formula
C21H22O4
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-5.11
Admet Ext Hepatotoxic
-1.71981
Admet Unknown Alog P98
0
Molecular Surface Area
354.71
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
55.76
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.162
Admet Ext Ppb Applicability#Md
11.0148
Fda Maximum Daily Dose (Fdamdd)
0.4390.901
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.2767
Admet Ext Ppb Applicability#Mdpvalue
0.479043
Molecular Fractional Polar Surface Area
0.157
Admet Ext Hepatotoxic Applicability#Md
12.5156
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.8e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.827