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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6302
- Core Entity Id
- 10186
- Source Entity Count
- 1
- Preferred Name
- 4'-o-methyltaxifolin
- Name En
- Pubchem Id
- 11666859
- Smiles Canonical
- COC1=C(C=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
- Molecular Formula
- C16H14O7
- Molecular Weight
- 318.2810
- Inchikey
- KQNGHARGJDXHKF-JKSUJKDBSA-N
- Inchi
- InChI=1S/C16H14O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4893
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6630
- Polar Surface Area
- 116.4500
- Molecular Volume
- 241.8100
- Alogp
- 1.7050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4'-O-Methyltaxifolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4'-o-methyltaxifolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4'-o-methyltaxifolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taxifolin 4'-methyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taxifolin 4'-methyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Taxifolin 4'-methyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
团集艾纳香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TUAN JI AI NA XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Glomerate Blumea*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3R)-3,3',5,7-Tetrahydroxy-4'-methoxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-3,3',5,7-Tetrahydroxy-4'-methoxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7,3'-tetrahydroxy-4'-methoxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7,3'-tetrahydroxy-4'-methoxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-O-Methyldihydroquercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-O-Methyldihydroquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-O-Methyltaxifolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-O-Methyltaxifolin
Role
alias
Source
HERB_v2
Preferred
No
Name
70411-27-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
70411-27-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962462
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962462
Role
alias
Source
itcmdb_public
Preferred
No
Name
B0005-476478
Role
alias
Source
itcmdb_public
Preferred
No
Name
B0005-476478
Role
alias
Source
HERB_v2
Preferred
No
Name
Blumeatin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Blumeatin A
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:193113
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:193113
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL451709
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL451709
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrotamarixetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrotamarixetin
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8980
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8980
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2641
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2641
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001397
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001397
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16887881
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16887881
Role
alias
Source
itcmdb_public
Preferred
No
Name
BB1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
冰片
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Blumea balsamifera
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BING PIAN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
11.开窍药(7-7)
Role
level1_name
Source
TCMBank
Preferred
No
Name
orifice-opening medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Taxifolin 4'-methyl ether团集艾纳香TUAN JI AI NA XIANGGlomerate Blumea*(2R,3R)-3,3',5,7-Tetrahydroxy-4'-methoxyflavanone(2R,3R)-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one3,5,7,3'-tetrahydroxy-4'-methoxyflavanone3,5,7-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one4'-O-Methyldihydroquercetin70411-27-7AKOS032962462B0005-476478Blumeatin ACHEBI:193113CHEMBL451709DihydrotamarixetinFS-8980HY-N2641MEGxp0_001397SCHEMBL16887881BB1冰片Blumea balsamiferaBING PIAN11.开窍药(7-7)orifice-opening medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010801HBIN045677
Npass
NPC320825
Tcmid
1472939694
Pub Chem
11666859482576
Tcmbank
TCMBANKIN023682TCMBANKIN049642TCMBANKIN002970
Etcm Ingredient
BB1
Itcmdb Generated
ITX-INGREDIENT-3B4F019B78CBITX-INGREDIENT-8115C3BE4DCB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.84922
Jx
1.96811
Jy
2.07944
Bic
0.76984
Cic
0.67433
Phi
3.98562
Sic
0.85092
Log D
1.573
Sc 0
23
Sc 1
25
Sc 2
37
Alog P
1.705
Chi 0
16.7232
Chi 1
10.9179
Chi 2
10.2278
In Ch I
InChI=1S/C16H14O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3InChI=1S/C16H14O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3/t15-,16+/m0/s1
Mol Wt
318.2809999999999
Pmi X
137.318
Energy
39.87
Sc 3 C
10
Sc 3 P
51
Smiles
c1(O[H])c([H])c(O[C@]([H])(c2c([H])c(O[H])c(OC([H])([H])[H])c([H])c2[H])[C@@]([H])(O[H])C3=O)c3c(O[H])c1[H]
Zagreb
124
37 Flag
37
Chi 3 C
1.89217
Chi 3 P
8.88479
Chi V 0
12.0551
Chi V 1
6.73875
Chi V 2
5.11685
C Count
16
Kappa 1
17.8112
Kappa 2
7.08692
Kappa 3
3.38331
Mol Log P
1.4893
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
78.23
Chi 3 Ch
0
Dipole X
2.0379
Dipole Y
0.56946
Dipole Z
-0.05575
Iac Mean
1.50798
In Ch Ikey
KQNGHARGJDXHKF-JKSUJKDBSA-NKQNGHARGJDXHKF-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
团集艾纳香
Chi V 3 C
0.68171
Chi V 3 P
3.65329
Es Sum D O
12.281
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
3
Hbd Count
4
Iac Total
55.7953
Jurs Rasa
0.51881
Jurs Rncg
0.14957
Jurs Rncs
5.19261
Jurs Rpcg
0.18869
Jurs Rpcs
1.18494
Jurs Rpsa
0.48118
Jurs Sasa
482.756
Jurs Tasa
250.463
Jurs Tpsa
232.293
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
86.3579
Shadow Xz
43.3392
Shadow Yz
26.1119
Shadow Nu
3.49442
Tcm Name2
TUAN JI AI NA XIANG
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2007_3d_all/14737.mol2
Reference
4092
Chi V 3 Ch
0
Dipole Mag
2.1167
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
39.304
Es Sum Ss O
10.484
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.7538
Kappa 2 Am
5.81885
Kappa 3 Am
2.65682
Num Hdonors
4
Num Chains
7
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
6.489
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.569
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.733
Es Sum S Ch3
1.394
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-223.839
Jurs Dpsa 3
94.4529
Jurs Fnsa 1
0.73183
Jurs Fnsa 2
-1.86787
Jurs Fnsa 3
-0.17427
Jurs Fpsa 1
0.26816
Jurs Fpsa 2
0.28296
Jurs Fpsa 3
0.02138
Jurs Pnsa 1
353.297
Jurs Pnsa 2
-901.723
Jurs Pnsa 3
-84.129
Jurs Ppsa 1
129.458
Jurs Ppsa 3
10.3239
Jurs Wnsa 1
170.556
Jurs Wnsa 2
-435.312
Jurs Wnsa 3
-40.6138
Jurs Wpsa 1
62.4966
Jurs Wpsa 3
4.98394
Num Pi Bonds
0
Tcm Name En
Glomerate Blumea*
Level1 Name
11.开窍药(7-7)
Admet Psa 2 D
118.422
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.655
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
4
Admet Alog P98
1.705
Admet Ext Ppb
-7.3832
Drug Likeness
0.663
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
0
Es Count Dss C
1
Es Count S Ch3
1
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
7
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.53858
Shadow Xyfrac
0.68703
Shadow Xzfrac
0.74603
Shadow Yzfrac
0.72592
Strain Energy
35.92
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
318.074
Molecular Sasa
479.128
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2479
Shadow Ylength
8.8221
Shadow Zlength
4.07731
Level1 Name En
orifice-opening medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OCOC1=C(C=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Molecular Savol
426.151
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.500723
Admet Solubility
-2.737
Canonical Smiles
COC1=C(C=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Herb Alias Names
Dihydrotamarixetin70411-27-7(2R,3R)-3,3',5,7-Tetrahydroxy-4'-methoxyflavanone(2R,3R)-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one4'-O-MethyldihydroquercetinBlumeatin AMEGxp0_001397HY-N2641AKOS032962462FS-8980
Minimized Energy
3.95
Molecular Weight
318.070
Molecular Volume
241.81
Molecular Weight
318.28 g/mol
Num Macro Chains
0
Molecular Formula
C16H14O7
Molecular Formula
C16H14O7
Molecular Formula
C16H14O7
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
197.558
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.972
Admet Ext Hepatotoxic
-1.52199
Admet Unknown Alog P98
0
Molecular Surface Area
296.92
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
7
Molecular Polar Surface Area
116.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.412
Admet Ext Ppb Applicability#Md
11.3913
Fda Maximum Daily Dose (Fdamdd)
0.050
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.8505
Admet Ext Ppb Applicability#Mdpvalue
0.294332
Molecular Fractional Polar Surface Area
0.392
Admet Ext Hepatotoxic Applicability#Md
10.7156
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.014718
Quantitative Estimate Of Drug Likeness（Qed）
0.663