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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23063
- Core Entity Id
- 28823
- Source Entity Count
- 1
- Preferred Name
- Isotrifoliol
- Name En
- Pubchem Id
- 5318679
- Smiles Canonical
- COC1=CC(=CC2=C1C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O
- Molecular Formula
- C16H10O6
- Molecular Weight
- 298.2500
- Inchikey
- OVLUQDOJWGTPHA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H10O6/c1-20-11-5-8(18)6-12-14(11)15-13(16(19)22-12)9-3-2-7(17)4-10(9)21-15/h2-6,17-18H,1H3
- Isomeric Smiles
- COC1=CC(=CC2=C1C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O
- Cas Id
- Ob Score
- 31.9448
- Mol Logp
- 3.1122
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5240
- Polar Surface Area
- 89.1300
- Molecular Volume
- 206.8200
- Alogp
- 3.0450
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isotrifoliol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isotrifoliol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isotrifoliol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isotrifoliol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isotrifoliol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,9-Dihydroxy-1-methoxycoumestan
Role
alias
Source
HERB_v2
Preferred
No
Name
3,9-Dihydroxy-1-methoxycoumestan
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,9-Dihydroxy-1-methoxycoumestan
Role
alias
Source
TCMBank
Preferred
No
Name
3,9-dihydroxy-1-methoxy-6-benzofurano[3,2-c]chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
3,9-dihydroxy-1-methoxy-6H-benzofuro[3,2-c]chromen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,9-dihydroxy-1-methoxy-[1]benzofuro[3,2-c]chromen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,9-dihydroxy-1-methoxy-[1]benzofuro[3,2-c]chromen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,9-dihydroxy-1-methoxy-[1]benzofuro[3,2-c]chromen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,9-dihydroxy-1-methoxy-[1]benzoxolo[3,2-c]chromen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,9-dihydroxy-1-methoxy-benzofurano[3,2-c]chromen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
329319-08-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
329319-08-6
Role
alias
Source
TCMBank
Preferred
No
Name
329319-08-6
Role
alias
Source
HERB_v2
Preferred
No
Name
5,14-dihydroxy-3-methoxy-8,17-dioxatetracyclo[8.7.0.0
Role
alias
Source
TCMBank
Preferred
No
Name
529JR7020Z
Role
alias
Source
TCMBank
Preferred
No
Name
529JR7020Z
Role
alias
Source
HERB_v2
Preferred
No
Name
529JR7020Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-Benzofuro(3,2-C)(1)benzopyran-6-one, 3,9-dihydroxy-1-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-Benzofuro(3,2-C)(1)benzopyran-6-one, 3,9-dihydroxy-1-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Benzofuro(3,2-C)(1)benzopyran-6-one, 3,9-dihydroxy-1-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSX6I
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:174837
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174837
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27260989
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27260989
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15383648
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15383648
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15383648
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-529JR7020Z
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-529JR7020Z
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-529JR7020Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
isotrifoliol
Role
alias
Source
TCMBank
Preferred
No
Name
{11,16}]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
{2,7}.0
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.
3,9-Dihydroxy-1-methoxycoumestan3,9-dihydroxy-1-methoxy-6-benzofurano[3,2-c]chromenone3,9-dihydroxy-1-methoxy-6H-benzofuro[3,2-c]chromen-6-one3,9-dihydroxy-1-methoxy-[1]benzofuro[3,2-c]chromen-6-one3,9-dihydroxy-1-methoxy-[1]benzoxolo[3,2-c]chromen-6-one3,9-dihydroxy-1-methoxy-benzofurano[3,2-c]chromen-6-one329319-08-65,14-dihydroxy-3-methoxy-8,17-dioxatetracyclo[8.7.0.0529JR7020Z6H-Benzofuro(3,2-C)(1)benzopyran-6-one, 3,9-dihydroxy-1-methoxy-AC1NSX6ICHEBI:174837Q27260989SCHEMBL15383648UNII-529JR7020Z{11,16}]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one{2,7}.0甘草GAN CAOUral Licorice
Cross References
Trusted external identifiers retained for this final record.
Hit
C0769
Herb
HBIN031319
Npass
NPC107485
Tcmid
11743
Tcmsp
MOL004814
Sym Map
SMIT06664SMIT16093
Pub Chem
5318679
Tcmbank
TCMBANKIN043458TCMBANKIN056264
Etcm Ingredient
Isotrifoliol
Itcmdb Generated
ITX-INGREDIENT-DB6A82EE4EBFITX-INGREDIENT-FB7232A9939F
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.00488
Jx
2.02938
Jy
2.14438
Bic
0.7872
Cic
0.45454
Phi
2.68898
Sic
0.89807
Log D
2.748
Sc 0
22
Sc 1
25
Sc 2
38
Alog P
3.045
Chi 0
15.4304
Chi 1
10.5797
Chi 2
10.1144
In Ch I
InChI=1S/C16H10O6/c1-20-11-5-8(18)6-12-14(11)15-13(16(19)22-12)9-3-2-7(17)4-10(9)21-15/h2-6,17-18H,1H3
Mol Wt
298.25
Pmi X
131.518
Energy
57.96
Sc 3 C
10
Sc 3 P
55
Smiles
COC1=CC(=CC2=C1C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O
Zagreb
126
37 Flag
37
Chi 3 C
1.80744
Chi 3 P
8.71636
Chi V 0
11.4142
Chi V 1
6.47294
Chi V 2
4.89733
C Count
16
Kappa 1
15.5232
Kappa 2
5.81717
Kappa 3
2.51239
Mol Log P
3.112200000000002
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
75.011
Chi 3 Ch
0
Dipole X
3.51578
Dipole Y
-1.14954
Dipole Z
0.00208
Iac Mean
1.47721
In Ch Ikey
OVLUQDOJWGTPHA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
31.94478731.9447872431.945
Suppress
1
Tcm Name
甘草
Admet Bbb
-0.627
Chi V 3 C
0.61571
Chi V 3 P
3.57812
Es Sum D O
12.252
Es Sum T N
0
E Adj Equ
333.714
E Adj Mag
474.842
Hba Count
4
Hbd Count
2
Iac Total
47.2709
Jurs Rasa
0.56484
Jurs Rncg
0.18107
Jurs Rncs
9.42924
Jurs Rpcg
0.28311
Jurs Rpcs
2.53006
Jurs Rpsa
0.43515
Jurs Sasa
448.973
Jurs Tasa
253.603
Jurs Tpsa
195.371
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
80.6039
Shadow Xz
40.2322
Shadow Yz
27.9052
Shadow Nu
4.2283
Tcm Name2
GAN CAO
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/甘草/Glycyrrhiza uralensis/structure/isotrifoliol.mol2
Reference
748
Chi V 3 Ch
0
Dipole Mag
3.69894
Es Sum Aa N
0
Es Sum Aa O
5.728
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
19.231
Es Sum Ss O
10.521
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.1737
Kappa 2 Am
4.4906
Kappa 3 Am
1.83082
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.212
Es Sum Aa Nh
0
Es Sum Aaa C
0.906
Es Sum Aas C
1.454
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.584
Es Sum S Ch3
1.444
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-185.227
Jurs Dpsa 3
73.0292
Jurs Fnsa 1
0.70627
Jurs Fnsa 2
-1.40738
Jurs Fnsa 3
-0.13991
Jurs Fpsa 1
0.29372
Jurs Fpsa 2
0.31249
Jurs Fpsa 3
0.02275
Jurs Pnsa 1
317.1
Jurs Pnsa 2
-631.873
Jurs Pnsa 3
-62.8128
Jurs Ppsa 1
131.873
Jurs Ppsa 3
10.2163
Jurs Wnsa 1
142.369
Jurs Wnsa 2
-283.694
Jurs Wnsa 3
-28.2013
Jurs Wpsa 1
59.2076
Jurs Wpsa 3
4.58686
Num Pi Bonds
0
Tcm Name En
Ural Licorice
Admet Psa 2 D
89.346
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
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
6
Num H Donors
2
Admet Alog P98
3.044
Admet Ext Ppb
1.27384
Drug Likeness
0.524
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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
6
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
20
Organic Count
22
Rad Of Gyration
3.27999
Shadow Xyfrac
0.55364
Shadow Xzfrac
0.82253
Shadow Yzfrac
0.81045
Strain Energy
35.89
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
298.048
Molecular Sasa
453.104
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3812
Shadow Ylength
10.1234
Shadow Zlength
3.40116
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC2=C1C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O
Molecular Savol
406.92
Molecule Weight
298.26
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.79899
Admet Solubility
-4.461
Canonical Smiles
COC1=CC(=CC2=C1C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O
Herb Alias Names
329319-08-6UNII-529JR7020Z529JR7020Z6H-Benzofuro(3,2-C)(1)benzopyran-6-one, 3,9-dihydroxy-1-methoxy-3,9-dihydroxy-1-methoxy-[1]benzofuro[3,2-c]chromen-6-oneSCHEMBL153836483,9-Dihydroxy-1-methoxycoumestanCHEBI:174837Q27260989
Minimized Energy
22.07
Molecular Weight
298.050
Molecular Volume
206.82
Molecular Weight
298.25 g/mol
Molecule Formula
C16H10O6
Num Macro Chains
0
Molecular Formula
C16H10O6
Molecular Formula
C16H10O6
Molecular Formula
C16H10O6
Num Rotatable Bonds
1
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6664.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
143.294
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.067
Admet Ext Hepatotoxic
6.49939
Admet Unknown Alog P98
0
Molecular Surface Area
268.19
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
89.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.316
Admet Ext Ppb Applicability#Md
12.1726
Fda Maximum Daily Dose (Fdamdd)
0.913
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.0465
Admet Ext Ppb Applicability#Mdpvalue
0.063335
Molecular Fractional Polar Surface Area
0.332
Admet Ext Hepatotoxic Applicability#Md
12.0055
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000158
Quantitative Estimate Of Drug Likeness（Qed）
0.524