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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29048
- Core Entity Id
- 35472
- Source Entity Count
- 1
- Preferred Name
- Panicolin
- Name En
- Pubchem Id
- 5320399
- Smiles Canonical
- COc1cc(O)c2c(=O)cc(-c3ccccc3O)oc2c1OC
- Molecular Formula
- C17H14O6
- Molecular Weight
- 314.2930
- Inchikey
- CZRGNFVQUYWGKP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O6/c1-21-14-8-12(20)15-11(19)7-13(23-17(15)16(14)22-2)9-5-3-4-6-10(9)18/h3-8,18,20H,1-2H3
- Isomeric Smiles
- COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3O)OC
- Cas Id
- 41060-16-6
- Ob Score
- 76.2570
- Mol Logp
- 2.8884
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7720
- Polar Surface Area
- 85.2200
- Molecular Volume
- 235.2900
- Alogp
- 2.6190
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Panicolin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Panicolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Panicolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Panicolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
穿心莲;黄苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIN LIAN;HUANG QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Andrographis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2',5-Dihydroxy-7,8-dimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
2',5-Dihydroxy-7,8-dimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
41060-16-6
Role
alias
Source
HERB_v2
Preferred
No
Name
41060-16-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-2-(2-hydroxyphenyl)-7,8-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-2-(2-hydroxyphenyl)-7,8-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,2'-Dihydroxy-7,8-dimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,2'-Dihydroxy-7,8-dimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2-(2-hydroxyphenyl)-7,8-dimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2-(2-hydroxyphenyl)-7,8-dimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8P86A8Q1G0
Role
alias
Source
HERB_v2
Preferred
No
Name
8P86A8Q1G0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Skullcapflavone I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Skullcapflavone I
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8P86A8Q1G0
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8P86A8Q1G0
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2-(2-hydroxyphenyl)-7,8-dimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(2-hydroxyphenyl)-7,8-dimethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSZFT
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032961992
Role
alias
Source
TCMBank
Preferred
No
Name
Ambap41060-16-6
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111304
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-035-706-534
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL6069761
Role
alias
Source
TCMBank
Preferred
No
Name
SKULLCAPFLAVONEI
Role
alias
Source
TCMBank
Preferred
No
Name
Skullcapflavone I, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
W2788
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC2392262
Role
alias
Source
TCMBank
Preferred
No
Name
panicolin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
穿心莲;黄苓CHUAN XIN LIAN;HUANG QINCommon Andrographis2',5-Dihydroxy-7,8-dimethoxyflavone41060-16-64H-1-Benzopyran-4-one, 5-hydroxy-2-(2-hydroxyphenyl)-7,8-dimethoxy-5,2'-Dihydroxy-7,8-dimethoxyflavone5-hydroxy-2-(2-hydroxyphenyl)-7,8-dimethoxychromen-4-one8P86A8Q1G0Skullcapflavone IUNII-8P86A8Q1G05-hydroxy-2-(2-hydroxyphenyl)-7,8-dimethoxy-4-chromenone5-hydroxy-2-(2-hydroxyphenyl)-7,8-dimethoxy-chromoneAC1NSZFTAKOS032961992Ambap41060-16-6LMPK12111304MolPort-035-706-534SCHEMBL6069761SKULLCAPFLAVONEISkullcapflavone I, analytical standardW2788ZINC2392262
Cross References
Trusted external identifiers retained for this final record.
Cas
41060-16-6
Herb
HBIN038764HBIN044187
Npass
NPC274909
Tcmid
1998823334
Tcmsp
MOL002932
Sym Map
SMIT05085SMIT17734SMIT18337
Tcm Id
2034
Pub Chem
5320399
Tcmbank
TCMBANKIN056874TCMBANKIN061651
Itcmdb Generated
ITX-INGREDIENT-23D4897F0DEC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.91486
Jx
2.09183
Jy
2.21438
Bic
0.77608
Cic
0.60869
Phi
4.07878
Sic
0.86543
Log D
2.619
Sc 0
23
Sc 1
25
Sc 2
36
Alog P
2.619
Chi 0
16.5601
Chi 1
11.0621
Chi 2
9.82898
In Ch I
InChI=1S/C17H14O6/c1-21-14-8-12(20)15-11(19)7-13(23-17(15)16(14)22-2)9-5-3-4-6-10(9)18/h3-8,18,20H,1-2H3
Mol Wt
314.2930000000001
Pmi X
163.457
Cas Id
41060-16-6
Energy
36.08
Sc 3 C
9
Sc 3 P
51
Smiles
c1(OC([H])([H])[H])c(OC([H])([H])[H])c(OC(c2c(O[H])c([H])c([H])c([H])c2[H])=C([H])C3=O)c3c(O[H])c1[H]
Zagreb
122
Chi 3 C
1.55979
Chi 3 P
8.66704
Chi V 0
12.4915
Chi V 1
6.76638
Chi V 2
4.82737
Kappa 1
17.8112
Kappa 2
7.48611
Kappa 3
3.38331
Mol Log P
2.888400000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
83.36
Chi 3 Ch
0
Dipole X
-2.80469
Dipole Y
-1.42777
Dipole Z
-0.00038
Iac Mean
1.47162
In Ch Ikey
CZRGNFVQUYWGKP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
76.25776.25704989
Suppress
1
Tcm Name
穿心莲;黄苓
Admet Bbb
-0.701
Chi V 3 C
0.5426
Chi V 3 P
3.49519
Es Sum D O
12.374
Es Sum T N
0
E Adj Equ
322.128
E Adj Mag
444.235
Hba Count
4
Hbd Count
2
Iac Total
54.4502
Jurs Rasa
0.72932
Jurs Rncg
0.16317
Jurs Rncs
5.00036
Jurs Rpcg
0.18249
Jurs Rpcs
1.3664
Jurs Rpsa
0.27067
Jurs Sasa
474.227
Jurs Tasa
345.866
Jurs Tpsa
128.361
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
88.0389
Shadow Xz
41.384
Shadow Yz
28.1106
Shadow Nu
4.2753
Tcm Name2
CHUAN XIN LIAN;HUANG QIN
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/6615.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
3.14718
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
19.996
Es Sum Ss O
16.117
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.5421
Kappa 2 Am
6.03601
Kappa 3 Am
2.58634
Num Hdonors
2
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
7.76
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.522
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.211
Es Sum Dss C
-0.297
Es Sum S Ch3
2.814
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-35.615
Jurs Dpsa 3
61.7809
Jurs Fnsa 1
0.53755
Jurs Fnsa 2
-1.18659
Jurs Fnsa 3
-0.10467
Jurs Fpsa 1
0.46244
Jurs Fpsa 2
0.49005
Jurs Fpsa 3
0.02561
Jurs Pnsa 1
254.921
Jurs Pnsa 2
-562.71
Jurs Pnsa 3
-49.6329
Jurs Ppsa 1
219.306
Jurs Ppsa 3
12.148
Jurs Wnsa 1
120.89
Jurs Wnsa 2
-266.852
Jurs Wnsa 3
-23.5373
Jurs Wpsa 1
104.001
Jurs Wpsa 3
5.7609
Num Pi Bonds
0
Tcm Name En
Common Andrographis
Admet Psa 2 D
85.722
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
2
Es Count Ss O
3
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
6
Num H Donors
2
Admet Alog P98
2.619
Admet Ext Ppb
3.06879
Drug Likeness
0.772
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
1
Es Count Dss C
2
Es Count S Ch3
2
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
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
2.8541
Shadow Xyfrac
0.59167
Shadow Xzfrac
0.83713
Shadow Yzfrac
0.80769
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
314.079
Molecular Sasa
496.147
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5379
Shadow Ylength
10.235
Shadow Zlength
3.40043
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3O)OC
Molecular Savol
441.266
Molecule Weight
314.31
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.96923
Admet Solubility
-3.581
Canonical Smiles
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3O)OC
Herb Alias Names
Skullcapflavone I41060-16-65,2'-Dihydroxy-7,8-dimethoxyflavone5-hydroxy-2-(2-hydroxyphenyl)-7,8-dimethoxychromen-4-one2',5-Dihydroxy-7,8-dimethoxyflavoneUNII-8P86A8Q1G08P86A8Q1G04H-1-Benzopyran-4-one, 5-hydroxy-2-(2-hydroxyphenyl)-7,8-dimethoxy-SKULLCAPFLAVONEI
Minimized Energy
2.25
Molecular Volume
235.29
Molecular Weight
314.289
Num Macro Chains
0
Molecular Formula
C17H14O6
Molecular Formula
C17H14O6
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5085.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
132.586
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.81
Admet Ext Hepatotoxic
1.51671
Admet Unknown Alog P98
0
Molecular Surface Area
305.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
85.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.267
Admet Ext Ppb Applicability#Md
11.4906
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.6288
Admet Ext Ppb Applicability#Mdpvalue
0.252024
Molecular Fractional Polar Surface Area
0.278
Admet Ext Hepatotoxic Applicability#Md
10.655
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006449
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.01751