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Herb: 9Ingredient: 1Target: 2Links: 11
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32546
- Core Entity Id
- 39366
- Source Entity Count
- 1
- Preferred Name
- Santol
- Name En
- Pubchem Id
- 5281801
- Smiles Canonical
- O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)cc(O)c12
- Molecular Formula
- C15H10O6
- Molecular Weight
- 286.2390
- Inchikey
- IOYHCQBYQJQBSK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19H
- Isomeric Smiles
- C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O)O
- Cas Id
- 480-23-9
- Ob Score
- 16.8810
- Mol Logp
- 2.2824
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5110
- Polar Surface Area
- 107.2200
- Molecular Volume
- 201.3400
- Alogp
- 1.8980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Santol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Santol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Santol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Santol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
山黧豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN LI DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
3',4',5,7-Tetrahydroxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',4',5,7-Tetrahydroxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-hydroxygenistein
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-hydroxygenistein
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
480-23-9
Role
alias
Source
HERB_v2
Preferred
No
Name
480-23-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,3',4'-Tetrahydroxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,3',4'-Tetrahydroxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69437
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69437
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoluteolin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoluteolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Norsantal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Norsantal
Role
alias
Source
HERB_v2
Preferred
No
Name
Orobol
Role
alias
Source
HERB_v2
Preferred
No
Name
Orobol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山黧豆SHAN LI DOU3',4',5,7-Tetrahydroxyisoflavone3'-hydroxygenistein3-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one480-23-95,7,3',4'-TetrahydroxyisoflavoneCHEBI:69437IsoluteolinNorsantalOrobol
Cross References
Trusted external identifiers retained for this final record.
Cas
480-23-9
Herb
HBIN043075
Npass
NPC38065
Tcmid
1619831929
Tcmsp
MOL006216
Sym Map
SMIT07870SMIT19468
Tcm Id
1202316728
Pub Chem
5281801
Tcmbank
TCMBANKIN028274
Itcmdb Generated
ITX-INGREDIENT-2D19D440775F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.46328
Jx
2.02252
Jy
2.11829
Bic
0.69906
Cic
0.92903
Phi
3.16908
Sic
0.78848
Log D
1.869
Sc 0
21
Sc 1
23
Sc 2
34
Alog P
1.898
Chi 0
15.1459
Chi 1
9.96923
Chi 2
9.51931
In Ch I
InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19H
Mol Wt
286.239
Pmi X
83.6172
Cas Id
480-23-9
Energy
30.91
Sc 3 C
9
Sc 3 P
46
Smiles
c1([H])c(OC([H])=C(c2c([H])c(O[H])c(O[H])c([H])c2[H])C3=O)c3c(O[H])c([H])c1O[H]
Zagreb
114
Chi 3 C
1.76875
Chi 3 P
8.07816
Chi V 0
10.5695
Chi V 1
5.96978
Chi V 2
4.52002
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
3.06238
Mol Log P
2.282400000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
72.516
Chi 3 Ch
0
Dipole X
3.86169
Dipole Y
1.71772
Dipole Z
-0.00069
Iac Mean
1.49186
In Ch Ikey
IOYHCQBYQJQBSK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
16.88116.88145984
Suppress
1
Tcm Name
山黧豆
Admet Bbb
-1.3
Chi V 3 C
0.59614
Chi V 3 P
3.12796
Es Sum D O
12.411
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
2
Hbd Count
4
Iac Total
46.2477
Jurs Rasa
0.46467
Jurs Rncg
0.16747
Jurs Rncs
8.75683
Jurs Rpcg
0.23305
Jurs Rpcs
1.80127
Jurs Rpsa
0.53532
Jurs Sasa
440.764
Jurs Tasa
204.814
Jurs Tpsa
235.95
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
77.7448
Shadow Xz
42.4136
Shadow Yz
20.5533
Shadow Nu
4.44904
Tcm Name2
SHAN LI DOU
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/7506.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.22649
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
37.944
Es Sum Ss O
5.245
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6247
Kappa 2 Am
4.88456
Kappa 3 Am
2.26884
Num Hdonors
4
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
6.145
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.004
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.162
Es Sum Dss C
-0.405
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
-280.874
Jurs Dpsa 3
89.0808
Jurs Fnsa 1
0.81862
Jurs Fnsa 2
-1.76324
Jurs Fnsa 3
-0.18605
Jurs Fpsa 1
0.18137
Jurs Fpsa 2
0.156
Jurs Fpsa 3
0.01605
Jurs Pnsa 1
360.819
Jurs Pnsa 2
-777.171
Jurs Pnsa 3
-82.0038
Jurs Ppsa 1
79.9452
Jurs Ppsa 3
7.07701
Jurs Wnsa 1
159.036
Jurs Wnsa 2
-342.549
Jurs Wnsa 3
-36.1444
Jurs Wpsa 1
35.237
Jurs Wpsa 3
3.11929
Num Pi Bonds
0
Admet Psa 2 D
109.492
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
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
6
Num H Donors
4
Admet Alog P98
1.898
Admet Ext Ppb
-6.43836
Drug Likeness
0.511
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
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
6
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.406
Shadow Xyfrac
0.66126
Shadow Xzfrac
0.82456
Shadow Yzfrac
0.77777
Strain Energy
32.07
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
286.048
Molecular Sasa
443.047
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1278
Shadow Ylength
7.77174
Shadow Zlength
3.40022
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O)O
Molecular Savol
397.894
Molecule Weight
286.25
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
0.979247
Admet Solubility
-2.622
Canonical Smiles
C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O)O
Herb Alias Names
Orobol480-23-9Isoluteolin3',4',5,7-Tetrahydroxyisoflavone5,7,3',4'-Tetrahydroxyisoflavone3'-hydroxygenisteinNorsantal3-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one3'-hydroxy-genisteinCHEBI:69437
Minimized Energy
-1.16
Molecular Volume
201.34
Molecular Weight
286.236
Num Macro Chains
0
Molecular Formula
C15H10O6
Molecular Formula
C15H10O6
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
7870.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.857
Admet Ext Hepatotoxic
1.61994
Admet Unknown Alog P98
0
Molecular Surface Area
258.43
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
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.432
Admet Ext Ppb Applicability#Md
10.5824
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.42865
Admet Ext Ppb Applicability#Mdpvalue
0.69814
Molecular Fractional Polar Surface Area
0.414
Admet Ext Hepatotoxic Applicability#Md
7.28733
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.61526
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.986123