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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22708
- Core Entity Id
- 28424
- Source Entity Count
- 1
- Preferred Name
- Isolicoflavonol
- Name En
- Pubchem Id
- 5318585
- Smiles Canonical
- CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C
- Molecular Formula
- C20H18O6
- Molecular Weight
- 354.3580
- Inchikey
- PGCKDCPTJAQQSQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H18O6/c1-10(2)3-4-11-7-12(5-6-14(11)22)20-19(25)18(24)17-15(23)8-13(21)9-16(17)26-20/h3,5-9,21-23,25H,4H2,1-2H3
- Isomeric Smiles
- CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C
- Cas Id
- 94805-83-1
- Ob Score
- 45.1700
- Mol Logp
- 3.7911
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5330
- Polar Surface Area
- 107.2200
- Molecular Volume
- 269.9400
- Alogp
- 3.7290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isolicoflavonol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isolicoflavonol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isolicoflavonol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isolicoflavonol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isolicoflavonol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5,7-Trihydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-Trihydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7-Trihydroxy-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-Trihydroxy-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-4H-1-benzopyran-4-one, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromone
Role
alias
Source
TCMBank
Preferred
No
Name
4',5,7-Trihydroxy-3'-prenylflavonol
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]- (9CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]- (9CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one,3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one,3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one,3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,4'-trihydroxy-3'-prenylflavonol
Role
alias
Source
TCMBank
Preferred
No
Name
94805-83-1
Role
alias
Source
HERB_v2
Preferred
No
Name
94805-83-1
Role
alias
Source
TCMBank
Preferred
No
Name
94805-83-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
9577AF
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSX1R
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-060353
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50251003
Role
alias
Source
TCMBank
Preferred
No
Name
BG01067669
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL457679
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL457679
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL457679
Role
alias
Source
itcmdb_public
Preferred
No
Name
D0E5FV
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2271L11
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111984
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000697735
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000697735
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000697735
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-039-052-689
Role
alias
Source
TCMBank
Preferred
No
Name
PGCKDCPTJAQQSQ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL5614138
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000470986
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000470986
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000470986
Role
alias
Source
itcmdb_public
Preferred
No
Name
SR-01000765807
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000765807-2
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC13130924
Role
alias
Source
TCMBank
Preferred
No
Name
cid_5318585
Role
alias
Source
TCMBank
Preferred
No
Name
iso-Licoflavonol
Role
alias
Source
HERB_v2
Preferred
No
Name
iso-Licoflavonol
Role
alias
Source
itcmdb_public
Preferred
No
Name
isolicoflavonol
Role
alias
Source
TCMBank
Preferred
No
Name
甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ural Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,5,7-Trihydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-1-benzopyran-4-one3,5,7-Trihydroxy-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-4H-1-benzopyran-4-one3,5,7-Trihydroxy-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-4H-1-benzopyran-4-one, 9CI3,5,7-trihydroxy-2-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)chromen-4-one3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-4-chromenone3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromone4',5,7-Trihydroxy-3'-prenylflavonol4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]- (9CI)4H-1-Benzopyran-4-one,3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-1-Benzopyran-4-one,3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-5,7,4'-trihydroxy-3'-prenylflavonol94805-83-19577AFAC1NSX1RAIDS-060353BDBM50251003BG01067669CHEMBL457679D0E5FVHMS2271L11LMPK12111984MLS000697735MolPort-039-052-689PGCKDCPTJAQQSQ-UHFFFAOYSA-NSCHEMBL5614138SMR000470986SR-01000765807SR-01000765807-2ZINC13130924cid_5318585iso-Licoflavonol甘草GAN CAOUral Licorice
Cross References
Trusted external identifiers retained for this final record.
Cas
94805-83-1
Herb
HBIN030868
Npass
NPC200694
Tcmid
11487
Tcmsp
MOL004949
Sym Map
SMIT06780SMIT16040
Tcm Id
3410
Pub Chem
5318585
Tcmbank
TCMBANKIN023350TCMBANKIN053100
Etcm Ingredient
Isolicoflavonol
Itcmdb Generated
ITX-INGREDIENT-C8CF19C5591FITX-INGREDIENT-91C3FBFDEA6C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.69026
Jx
2.00823
Jy
2.09133
Bic
0.70837
Cic
1.01017
Phi
4.86271
Sic
0.78508
Log D
2.371
Sc 0
26
Sc 1
28
Sc 2
41
Alog P
3.729
Chi 0
19.0077
Chi 1
12.2738
Chi 2
11.7908
In Ch I
InChI=1S/C20H18O6/c1-10(2)3-4-11-7-12(5-6-14(11)22)20-19(25)18(24)17-15(23)8-13(21)9-16(17)26-20/h3,5-9,21-23,25H,4H2,1-2H3
Mol Wt
354.358
Pmi X
262.611
Cas Id
94805-83-1
Energy
33.56
Sc 3 C
11
Sc 3 P
54
Smiles
CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C
Zagreb
138
Chi 3 C
2.30042
Chi 3 P
9.49073
Chi V 0
14.2766
Chi V 1
7.95001
Chi V 2
6.27604
Kappa 1
20.727
Kappa 2
8.56632
Kappa 3
4.54321
Mol Log P
3.791100000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
97.976
Chi 3 Ch
0
Dipole X
0.26923
Dipole Y
7.65094
Dipole Z
-0.00078
Iac Mean
1.43654
In Ch Ikey
PGCKDCPTJAQQSQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
45.1699905845.16999145.17
Suppress
1
Tcm Name
甘草
Chi V 3 C
0.95709
Chi V 3 P
4.00726
Es Sum D O
12.41
Es Sum T N
0
E Adj Equ
378.974
E Adj Mag
521.319
Hba Count
2
Hbd Count
4
Iac Total
63.208
Jurs Rasa
0.60271
Jurs Rncg
0.14865
Jurs Rncs
7.80481
Jurs Rpcg
0.23986
Jurs Rpcs
1.79597
Jurs Rpsa
0.39728
Jurs Sasa
556.617
Jurs Tasa
335.48
Jurs Tpsa
221.137
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
101.488
Shadow Xz
42.7771
Shadow Yz
30.1792
Shadow Nu
4.43949
Tcm Name2
GAN CAO
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/4438.mol2
Reference
2, 1001, 1678, 3090, 5038
Chi V 3 Ch
0
Dipole Mag
7.65567
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
39.741
Es Sum Ss O
5.574
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.1892
Kappa 2 Am
6.95087
Kappa 3 Am
3.53249
Num Hdonors
4
Num Chains
8
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
6.752
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.051
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.935
Es Sum Dss C
-0.485
Es Sum S Ch3
3.877
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-431.023
Jurs Dpsa 3
90.4767
Jurs Fnsa 1
0.88718
Jurs Fnsa 2
-2.15279
Jurs Fnsa 3
-0.15043
Jurs Fpsa 1
0.11281
Jurs Fpsa 2
0.10498
Jurs Fpsa 3
0.01212
Jurs Pnsa 1
493.82
Jurs Pnsa 2
-1198.27
Jurs Pnsa 3
-83.7304
Jurs Ppsa 1
62.7968
Jurs Ppsa 3
6.74636
Jurs Wnsa 1
274.868
Jurs Wnsa 2
-666.98
Jurs Wnsa 3
-46.6057
Jurs Wpsa 1
34.9537
Jurs Wpsa 3
3.75513
Num Pi Bonds
0
Tcm Name En
Ural Licorice
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
0.474
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
3.729
Admet Ext Ppb
0.363933
Drug Likeness
0.533
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
4
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
18
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.78308
Shadow Xyfrac
0.61746
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.81515
Strain Energy
34.4
Es Count Ss Ch2
1
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
354.11
Molecular Sasa
545.413
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.096
Shadow Ylength
10.8878
Shadow Zlength
3.40039
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C
Molecular Savol
483.211
Molecule Weight
354.38
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
0.954413
Admet Solubility
-4.113
Canonical Smiles
CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C
Herb Alias Names
94805-83-13,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-oneMLS000697735CHEMBL4576794H-1-Benzopyran-4-one,3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-SMR0004709864H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]- (9CI)3,5,7-Trihydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-1-benzopyran-4-oneiso-Licoflavonol3,5,7-trihydroxy-2-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)chromen-4-one
Minimized Energy
-0.84
Molecular Weight
354.110
Molecular Volume
269.94
Molecular Weight
354.35
Molecule Formula
C20H18O6
Num Macro Chains
0
Molecular Formula
C20H18O6
Molecular Formula
C20H18O6
Molecular Formula
C20H18O6
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6780.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.712
Admet Ext Hepatotoxic
2.59144
Admet Unknown Alog P98
0
Molecular Surface Area
348.98
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.351
Admet Ext Ppb Applicability#Md
11.2824
Fda Maximum Daily Dose (Fdamdd)
0.475
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.1536
Admet Ext Ppb Applicability#Mdpvalue
0.344424
Molecular Fractional Polar Surface Area
0.307
Admet Ext Hepatotoxic Applicability#Md
11.2566
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.016573
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002655
Quantitative Estimate Of Drug Likeness（Qed）
0.533