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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29267
- Core Entity Id
- 35716
- Source Entity Count
- 1
- Preferred Name
- Pedalitin
- Name En
- Pubchem Id
- 31161
- Smiles Canonical
- COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O
- Molecular Formula
- C16H12O7
- Molecular Weight
- 316.2650
- Inchikey
- QWUHUBDKQQPMQG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3
- Isomeric Smiles
- COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O
- Cas Id
- 22384-63-0
- Ob Score
- 34.0197
- Mol Logp
- 2.2910
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5350
- Polar Surface Area
- 116.4500
- Molecular Volume
- 226.3700
- Alogp
- 2.1520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pedalitin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pedalitin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pedalitin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pedalitin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
22384-63-0
Role
alias
Source
TCMBank
Preferred
No
Name
22384-63-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
22384-63-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3',4',5,6-Tetrahydroxy-7-methoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3',4',5,6-Tetrahydroxy-7-methoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',4',5,6-Tetrahydroxy-7-methoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,3',4'-Tetrahydroxy-7-methoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-05-00543 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1296526
Role
alias
Source
TCMBank
Preferred
No
Name
C10119
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:7947
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7947
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL476314
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL476314
Role
alias
Source
HERB_v2
Preferred
No
Name
DS9S9Z36F2
Role
alias
Source
HERB_v2
Preferred
No
Name
DS9S9Z36F2
Role
alias
Source
itcmdb_public
Preferred
No
Name
FLAVONE, 3',4',5,6-TETRAHYDROXY-7-METHOXY-
Role
alias
Source
HERB_v2
Preferred
No
Name
FLAVONE, 3',4',5,6-TETRAHYDROXY-7-METHOXY-
Role
alias
Source
TCMBank
Preferred
No
Name
FLAVONE, 3',4',5,6-TETRAHYDROXY-7-METHOXY-
Role
alias
Source
itcmdb_public
Preferred
No
Name
pedalitin
Role
alias
Source
TCMBank
Preferred
No
Name
毛莲蒿;台湾蓟;棣棠花;胡麻叶;柳穿鱼;卢氏冬凌草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO LIAN HAO;TAI WAN JI;DI TANG HUA;HU MA YE;LIU CHUAN YU;LU SHI DONG LING CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hairy Wormwood;Taiwan Thistle* ;Japanese Kerria Flower ;Oriental Sesame Leaf;Oriental Sesame Leaf;Yellow Toadflax ;Lushien Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5,6,3',4'-Tetrahydroxy-7-Methoxyflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
毛莲蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO LIAN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hairy Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4-chromenone2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-chromone2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one22384-63-03',4',5,6-Tetrahydroxy-7-methoxyflavone4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-5,6,3',4'-Tetrahydroxy-7-methoxyflavone5-18-05-00543 (Beilstein Handbook Reference)BRN 1296526C10119CHEBI:7947CHEMBL476314DS9S9Z36F2FLAVONE, 3',4',5,6-TETRAHYDROXY-7-METHOXY-毛莲蒿;台湾蓟;棣棠花;胡麻叶;柳穿鱼;卢氏冬凌草MAO LIAN HAO;TAI WAN JI;DI TANG HUA;HU MA YE;LIU CHUAN YU;LU SHI DONG LING CAOHairy Wormwood;Taiwan Thistle* ;Japanese Kerria Flower ;Oriental Sesame Leaf;Oriental Sesame Leaf;Yellow Toadflax ;Lushien Rabdosia*毛莲蒿MAO LIAN HAOHairy Wormwood
Cross References
Trusted external identifiers retained for this final record.
Cas
22384-63-0
Herb
HBIN011083HBIN039034
Npass
NPC162313
Tcmid
1674632036
Tcmsp
MOL009847
Sym Map
SMIT10929SMIT19498
Pub Chem
31161
Tcmbank
TCMBANKIN061444TCMBANKIN061950TCMBANKIN026353
Etcm Ingredient
5,6,3',4'-Tetrahydroxy-7-methoxyflavone
Itcmdb Generated
ITX-INGREDIENT-898E3DC1FCDDITX-INGREDIENT-7477BCF91731ITX-INGREDIENT-ECDB5EBD4971
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.74095
Jx
2.01445
Jy
2.12802
Bic
0.7416
Cic
0.7826
Phi
3.82182
Sic
0.82699
Log D
1.652
Sc 0
23
Sc 1
25
Sc 2
37
Type
Other ingredients
Alog P
2.152
Chi 0
16.7233
Chi 1
10.9179
Chi 2
10.1962
In Ch I
InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3
Mol Wt
316.265
Pmi X
130.807
Cas Id
22384-63-0
Energy
31.38
Sc 3 C
10
Sc 3 P
51
Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O
Zagreb
124
Chi 3 C
1.86978
Chi 3 P
9.09674
Chi V 0
11.9003
Chi V 1
6.5119
Chi V 2
4.82757
Kappa 1
17.8112
Kappa 2
7.08692
Kappa 3
3.38331
Mol Log P
2.291000000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
80.285
Chi 3 Ch
0
Dipole X
-0.19457
Dipole Y
-4.04929
Dipole Z
0.00111
Iac Mean
1.51011
In Ch Ikey
QWUHUBDKQQPMQG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
34.01966234.0196624434.02
Suppress
0
Tcm Name
毛莲蒿;台湾蓟;棣棠花;胡麻叶;柳穿鱼;卢氏冬凌草
Chi V 3 C
0.62243
Chi V 3 P
3.41143
Es Sum D O
12.213
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
3
Hbd Count
4
Iac Total
52.8539
Jurs Rasa
0.51176
Jurs Rncg
0.14491
Jurs Rncs
6.8939
Jurs Rpcg
0.17481
Jurs Rpcs
1.26665
Jurs Rpsa
0.48823
Jurs Sasa
482.803
Jurs Tasa
247.081
Jurs Tpsa
235.722
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
86.2977
Shadow Xz
41.7526
Shadow Yz
26.81
Shadow Nu
4.37965
Tcm Name2
MAO LIAN HAO;TAI WAN JI;DI TANG HUA;HU MA YE;LIU CHUAN YU;LU SHI DONG LING CAO
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/6662.mol2
Reference
474, 658, 4732
Chi V 3 Ch
0
Dipole Mag
4.05395
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
38.563
Es Sum Ss O
10.467
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.5036
Kappa 2 Am
5.66979
Kappa 3 Am
2.57362
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
5.215
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.731
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.11
Es Sum Dss C
-0.464
Es Sum S Ch3
1.291
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-147.081
Jurs Dpsa 3
94.1336
Jurs Fnsa 1
0.65232
Jurs Fnsa 2
-1.61236
Jurs Fnsa 3
-0.1735
Jurs Fpsa 1
0.34767
Jurs Fpsa 2
0.38462
Jurs Fpsa 3
0.02148
Jurs Pnsa 1
314.942
Jurs Pnsa 2
-778.448
Jurs Pnsa 3
-83.7618
Jurs Ppsa 1
167.861
Jurs Ppsa 3
10.3718
Jurs Wnsa 1
152.055
Jurs Wnsa 2
-375.837
Jurs Wnsa 3
-40.4405
Jurs Wpsa 1
81.0436
Jurs Wpsa 3
5.00753
Num Pi Bonds
0
Tcm Name En
Hairy Wormwood;Taiwan Thistle* ;Japanese Kerria Flower ;Oriental Sesame Leaf;Oriental Sesame Leaf;Yellow Toadflax ;Lushien Rabdosia*
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
0
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
2.152
Admet Ext Ppb
-0.262505
Drug Likeness
0.535
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
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
12
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.19508
Shadow Xyfrac
0.5896
Shadow Xzfrac
0.82444
Shadow Yzfrac
0.80222
Strain Energy
33.83
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
316.058
Molecular Sasa
479.232
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.893
Shadow Ylength
9.82789
Shadow Zlength
3.40048
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O
Molecular Savol
428.713
Molecule Weight
316.28
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
0.04144
Admet Solubility
-3.155
Canonical Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O
Herb Alias Names
22384-63-03',4',5,6-Tetrahydroxy-7-methoxyflavone2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-oneFLAVONE, 3',4',5,6-TETRAHYDROXY-7-METHOXY-4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-CHEBI:7947CHEMBL476314DS9S9Z36F22-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one
Minimized Energy
-2.45
Molecular Weight
316.060
Molecular Volume
226.37
Molecular Weight
316.26
Num Macro Chains
0
Molecular Formula
C16H12O7
Molecular Formula
C16H12O7
Molecular Formula
C16H12O7
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
-1.853
Admet Ext Hepatotoxic
0.662415
Admet Unknown Alog P98
0
Molecular Surface Area
293.15
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
1
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
11.7459
Fda Maximum Daily Dose (Fdamdd)
0.601
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.0774
Admet Ext Ppb Applicability#Mdpvalue
0.160372
Molecular Fractional Polar Surface Area
0.397
Admet Ext Hepatotoxic Applicability#Md
9.68202
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002492
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.169312
Quantitative Estimate Of Drug Likeness（Qed）
0.535