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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21295
- Core Entity Id
- 26856
- Source Entity Count
- 1
- Preferred Name
- Herbacetin
- Name En
- Pubchem Id
- 5280544
- Smiles Canonical
- C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O
- Molecular Formula
- C15H10O7
- Molecular Weight
- 302.2380
- Inchikey
- ZDOTZEDNGNPOEW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H
- Isomeric Smiles
- C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O
- Cas Id
- 527-95-7
- Ob Score
- 36.0740
- Mol Logp
- 1.9880
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3430
- Polar Surface Area
- 127.4500
- Molecular Volume
- 210.6000
- Alogp
- 1.6300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Herbacetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Herbacetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Herbacetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Herbacetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Herbacetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(4-hydroxyphenyl)-3,5,7,8-tetrakis(oxidanyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,4',5,7,8-Pentahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3,4',5,7,8-Pentahydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4',5,7,8-Pentahydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7,8,4'-Pentahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7,8,4'-Pentahydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7,8,4'-Pentahydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
527-95-7
Role
alias
Source
HERB_v2
Preferred
No
Name
527-95-7
Role
alias
Source
TCMBank
Preferred
No
Name
527-95-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
736854V2KE
Role
alias
Source
HERB_v2
Preferred
No
Name
736854V2KE
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxykaempferol
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxykaempferol
Role
alias
Source
TCMBank
Preferred
No
Name
8-Hydroxykaempferol
Role
alias
Source
HERB_v2
Preferred
No
Name
8144AH
Role
alias
Source
TCMBank
Preferred
No
Name
A829256
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQX74
Role
alias
Source
TCMBank
Preferred
No
Name
AK608438
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030573690
Role
alias
Source
TCMBank
Preferred
No
Name
Ambap527-95-7
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50304350
Role
alias
Source
TCMBank
Preferred
No
Name
C02806
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL611029
Role
alias
Source
TCMBank
Preferred
No
Name
D09YVT
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70415061
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0688291
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 3,4',5,7,8-pentahydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavone, 3,4',5,7,8-pentahydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Herbacetin, >=98% (HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
Isoarticulatidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoarticulatidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12113149
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00210585
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-019-998-217
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem9861
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL872691
Role
alias
Source
TCMBank
Preferred
No
Name
ZDOTZEDNGNPOEW-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC6536276
Role
alias
Source
TCMBank
Preferred
No
Name
herbacetin
Role
alias
Source
TCMBank
Preferred
No
Name
麻黄(草麻黄)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Ephedra
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(4-hydroxyphenyl)-3,5,7,8-tetrakis(oxidanyl)chromen-4-one3,4',5,7,8-Pentahydroxyflavone3,5,7,8,4'-Pentahydroxyflavone3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-4-chromenone3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromone4H-1-Benzopyran-4-one, 3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-527-95-7736854V2KE8-Hydroxykaempferol8144AHA829256AC1NQX74AK608438AKOS030573690Ambap527-95-7BDBM50304350C02806CHEMBL611029D09YVTDTXSID70415061FT-0688291Flavone, 3,4',5,7,8-pentahydroxy-Herbacetin, >=98% (HPLC)IsoarticulatidinLMPK12113149MFCD00210585MolPort-019-998-217PubChem9861SCHEMBL872691ZDOTZEDNGNPOEW-UHFFFAOYSA-NZINC6536276麻黄(草麻黄)MA HUANGChinese Ephedra
Cross References
Trusted external identifiers retained for this final record.
Cas
527-95-7
Hit
C0495
Herb
HBIN029135
Npass
NPC225731
Tcmid
9420
Tcmsp
MOL002823
Sym Map
SMIT05002SMIT15731
Tcm Id
227593776
Pub Chem
5280544
Tcmbank
TCMBANKIN000791TCMBANKIN056070
Etcm Ingredient
Herbacetin
Itcmdb Generated
ITX-INGREDIENT-CC518F3C5842ITX-INGREDIENT-5FF76490EDB1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.47717
Jx
2.11013
Jy
2.22528
Bic
0.69543
Cic
0.98225
Phi
3.37727
Sic
0.77973
Log D
0.497
Sc 0
22
Sc 1
24
Sc 2
36
Alog P
1.63
Chi 0
16.0161
Chi 1
10.3968
Chi 2
9.92833
In Ch I
InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H
Mol Wt
302.2379999999999
Pmi X
139.944
Cas Id
527-95-7
Energy
34.05
Sc 3 C
10
Sc 3 P
50
Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O
Zagreb
120
Chi 3 C
1.88737
Chi 3 P
8.79009
Chi V 0
10.9393
Chi V 1
6.12912
Chi V 2
4.62334
Kappa 1
16.8438
Kappa 2
6.48148
Kappa 3
3.03999
Mol Log P
1.988000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
75.428
Chi 3 Ch
0
Dipole X
4.98336
Dipole Y
-1.4039
Dipole Z
-0.00006
Iac Mean
1.51643
In Ch Ikey
ZDOTZEDNGNPOEW-UHFFFAOYSA-N
Is Chiral
0
Ob Score
36.07436.07447336.07447339
Suppress
1
Tcm Name
麻黄(草麻黄)
Chi V 3 C
0.61436
Chi V 3 P
3.20516
Es Sum D O
12.161
Es Sum T N
0
E Adj Equ
313.093
E Adj Mag
444.235
Hba Count
2
Hbd Count
5
Iac Total
48.5259
Jurs Rasa
0.42531
Jurs Rncg
0.14201
Jurs Rncs
7.48643
Jurs Rpcg
0.1984
Jurs Rpcs
1.58139
Jurs Rpsa
0.57468
Jurs Sasa
450.893
Jurs Tasa
191.772
Jurs Tpsa
259.121
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
81.4619
Shadow Xz
39.0257
Shadow Yz
24.1746
Shadow Nu
4.09516
Tcm Name2
MA HUANG
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/3798.mol2
Reference
2658
Chi V 3 Ch
0
Dipole Mag
5.17733
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
48.225
Es Sum Ss O
5.29
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5432
Kappa 2 Am
5.1089
Kappa 3 Am
2.27243
Num Hdonors
5
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
6.183
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.702
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.992
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
-257.189
Jurs Dpsa 3
99.4259
Jurs Fnsa 1
0.78519
Jurs Fnsa 2
-1.99556
Jurs Fnsa 3
-0.20256
Jurs Fpsa 1
0.2148
Jurs Fpsa 2
0.24175
Jurs Fpsa 3
0.01795
Jurs Pnsa 1
354.041
Jurs Pnsa 2
-899.783
Jurs Pnsa 3
-91.329
Jurs Ppsa 1
96.852
Jurs Ppsa 3
8.09686
Jurs Wnsa 1
159.634
Jurs Wnsa 2
-405.706
Jurs Wnsa 3
-41.1796
Jurs Wpsa 1
43.6699
Jurs Wpsa 3
3.65081
Num Pi Bonds
0
Tcm Name En
Chinese Ephedra
Admet Psa 2 D
130.308
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
5
Es Count Ss O
1
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
7
Num H Donors
5
Admet Alog P98
1.63
Admet Ext Ppb
-6.1696
Drug Likeness
0.343
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
3
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
7
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.30123
Shadow Xyfrac
0.65015
Shadow Xzfrac
0.8238
Shadow Yzfrac
0.79012
Strain Energy
34.21
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
302.043
Molecular Sasa
450.43
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9283
Shadow Ylength
8.99575
Shadow Zlength
3.40115
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O
Molecular Savol
404.148
Molecule Weight
302.25
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.43516
Admet Solubility
-2.627
Canonical Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O
Herb Alias Names
527-95-78-HydroxykaempferolIsoarticulatidin3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one3,4',5,7,8-Pentahydroxyflavone3,5,7,8,4'-Pentahydroxyflavone3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one736854V2KEFlavone, 3,4',5,7,8-pentahydroxy-
Minimized Energy
-0.16
Molecular Weight
302.040
Molecular Volume
210.6
Molecular Weight
302.24
Molecule Formula
C15H10O7
Num Macro Chains
0
Molecular Formula
C15H10O7
Molecular Formula
C15H10O7
Molecular Formula
C15H10O7
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5002.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
227.029
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.564
Admet Ext Hepatotoxic
1.42455
Admet Unknown Alog P98
0
Molecular Surface Area
269.05
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
127.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.504
Admet Ext Ppb Applicability#Md
10.7601
Fda Maximum Daily Dose (Fdamdd)
0.031
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.89275
Admet Ext Ppb Applicability#Mdpvalue
0.61132
Molecular Fractional Polar Surface Area
0.473
Admet Ext Hepatotoxic Applicability#Md
7.57486
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.431464
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.963553
Quantitative Estimate Of Drug Likeness（Qed）
0.343