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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26900
- Core Entity Id
- 33092
- Source Entity Count
- 1
- Preferred Name
- Myf
- Name En
- Pubchem Id
- 5281701
- Smiles Canonical
- C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
- Molecular Formula
- C15H10O7
- Molecular Weight
- 302.2380
- Inchikey
- ARSRJFRKVXALTF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H
- Isomeric Smiles
- C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
- Cas Id
- 520-31-0
- Ob Score
- 28.8689
- Mol Logp
- 1.9880
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4340
- Polar Surface Area
- 127.4500
- Molecular Volume
- 210.6000
- Alogp
- 1.9260
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
MYF
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Myf
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myf
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Myf
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,7,3',4',5'-Pentahydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,3',4',5'-Pentahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,3',4',5'-Pentahydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
520-31-0
Role
alias
Source
HERB_v2
Preferred
No
Name
520-31-0
Role
alias
Source
TCMBank
Preferred
No
Name
520-31-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
5627PY99ZO
Role
alias
Source
itcmdb_public
Preferred
No
Name
5627PY99ZO
Role
alias
Source
HERB_v2
Preferred
No
Name
BSPBio_003253
Role
alias
Source
TCMBank
Preferred
No
Name
C10192
Role
alias
Source
TCMBank
Preferred
No
Name
C10192
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10192
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:507499
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:507499
Role
alias
Source
HERB_v2
Preferred
No
Name
DivK1c_006922
Role
alias
Source
TCMBank
Preferred
No
Name
Hieracin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hieracin
Role
alias
Source
HERB_v2
Preferred
No
Name
KBio1_001866
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002071
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004639
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007207
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002473
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002235
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_002071
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095682-01
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066804.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000722
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1504115
Role
alias
Source
TCMBank
Preferred
No
Name
ST5309243
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000826
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000741
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001617
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001678
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000615
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001591
Role
alias
Source
TCMBank
Preferred
No
Name
Tricetin
Role
alias
Source
HERB_v2
Preferred
No
Name
Tricetin
Role
alias
Source
TCMBank
Preferred
No
Name
Tricetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
石榴皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Punica granatum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,7,3',4',5'-Pentahydroxyflavone5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4-chromenone5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromone520-31-05627PY99ZOBSPBio_003253C10192CHEBI:507499DivK1c_006922HieracinKBio1_001866KBio2_002071KBio2_004639KBio2_007207KBio3_002473KBioGR_002235KBioSS_002071NCGC00095682-01SDCCGMLS-0066804.P001SPBio_000722SPECTRUM1504115ST5309243SpecPlus_000826Spectrum2_000741Spectrum3_001617Spectrum4_001678Spectrum5_000615Spectrum_001591Tricetin石榴皮Punica granatum14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
520-31-0
Herb
HBIN036055
Npass
NPC175013
Tcmsp
MOL009292
Sym Map
SMIT10445
Pub Chem
5281701
Tcmbank
TCMBANKIN018778TCMBANKIN023843
Etcm Ingredient
Tricetin
Itcmdb Generated
ITX-INGREDIENT-21E996A86BEFITX-INGREDIENT-B9E95B0A4637
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.35195
Jx
2.02579
Jy
2.13194
Bic
0.67039
Cic
1.10747
Phi
3.37727
Sic
0.75165
Log D
1.288
Sc 0
22
Sc 1
24
Sc 2
36
Type
Other ingredients
Alog P
1.926
Chi 0
16.0161
Chi 1
10.3631
Chi 2
10.1452
In Ch I
InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H
Mol Wt
302.238
Pmi X
125.451
Cas Id
520-31-0
Energy
31.38
Sc 3 C
10
Sc 3 P
48
Smiles
C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Zagreb
120
37 Flag
37
Chi 3 C
2.03504
Chi 3 P
8.42863
Chi V 0
10.9393
Chi V 1
6.11715
Chi V 2
4.67603
C Count
15
Kappa 1
16.8438
Kappa 2
6.48148
Kappa 3
3.29861
Mol Log P
1.988000000000001
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
75.516
Chi 3 Ch
0
Dipole X
0.30668
Dipole Y
3.52145
Dipole Z
0.00037
Iac Mean
1.51643
In Ch Ikey
ARSRJFRKVXALTF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
28.86888428.868884328.869
Suppress
0
Tcm Name
石榴皮
Chi V 3 C
0.64669
Chi V 3 P
3.14882
Es Sum D O
12.065
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
0.40405
Jurs Rncg
0.14842
Jurs Rncs
7.79254
Jurs Rpcg
0.19288
Jurs Rpcs
1.39762
Jurs Rpsa
0.59594
Jurs Sasa
462.065
Jurs Tasa
186.7
Jurs Tpsa
275.366
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
81.6573
Shadow Xz
38.8474
Shadow Yz
23.3493
Shadow Nu
4.0709
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/石榴皮/structure/3D/Tricetin.mol2
Chi V 3 Ch
0
Dipole Mag
3.53478
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
47.463
Es Sum Ss O
5.416
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5432
Kappa 2 Am
5.1089
Kappa 3 Am
2.4761
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
4.361
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.612
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.059
Es Sum Dss C
-0.589
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
-283.819
Jurs Dpsa 3
103.935
Jurs Fnsa 1
0.80711
Jurs Fnsa 2
-1.9616
Jurs Fnsa 3
-0.20894
Jurs Fpsa 1
0.19288
Jurs Fpsa 2
0.19327
Jurs Fpsa 3
0.01599
Jurs Pnsa 1
372.942
Jurs Pnsa 2
-906.385
Jurs Pnsa 3
-96.5438
Jurs Ppsa 1
89.1232
Jurs Ppsa 3
7.39139
Jurs Wnsa 1
172.324
Jurs Wnsa 2
-418.809
Jurs Wnsa 3
-44.6095
Jurs Wpsa 1
41.1807
Jurs Wpsa 3
3.4153
Num Pi Bonds
0
Tcm Name En
Punica granatum
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
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
1.926
Admet Ext Ppb
-2.03519
Drug Likeness
0.434
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
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
3.55232
Shadow Xyfrac
0.67467
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.78535
Strain Energy
33.41
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
452.682
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8419
Shadow Ylength
8.7439
Shadow Zlength
3.40019
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Molecular Savol
407.027
Molecule Weight
302.25
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.145144
Admet Solubility
-2.901
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Herb Alias Names
Tricetin520-31-05,7,3',4',5'-PentahydroxyflavoneHieracin5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one5,7,3,4,5-pentahydroxyflavoneCHEBI:507499C101925627PY99ZO
Minimized Energy
-2.03
Molecular Weight
302.040
Molecular Volume
210.6
Molecular Weight
302.24
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
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
-1.362
Admet Ext Hepatotoxic
1.78569
Admet Unknown Alog P98
0
Molecular Surface Area
269.12
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
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
127.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.501
Admet Ext Ppb Applicability#Md
11.8147
Fda Maximum Daily Dose (Fdamdd)
0.860
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.811
Admet Ext Ppb Applicability#Mdpvalue
0.140131
Molecular Fractional Polar Surface Area
0.473
Admet Ext Hepatotoxic Applicability#Md
9.64897
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000475
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.179682
Quantitative Estimate Of Drug Likeness（Qed）
0.434