Relationship Network
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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22642
- Core Entity Id
- 28352
- Source Entity Count
- 1
- Preferred Name
- Isogoycyrol
- Name En
- Pubchem Id
- 124050
- Smiles Canonical
- CC1(CCC2=C(O1)C=C3C(=C2OC)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)C
- Molecular Formula
- C21H18O6
- Molecular Weight
- 366.3690
- Inchikey
- CFWLRXJPRRCJTI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H18O6/c1-21(2)7-6-12-14(27-21)9-15-17(18(12)24-3)19-16(20(23)26-15)11-5-4-10(22)8-13(11)25-19/h4-5,8-9,22H,6-7H2,1-3H3
- Isomeric Smiles
- CC1(CCC2=C(O1)C=C3C(=C2OC)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)C
- Cas Id
- 23013-86-7
- Ob Score
- 40.3618
- Mol Logp
- 4.5102
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4990
- Polar Surface Area
- 78.1300
- Molecular Volume
- 275.4200
- Alogp
- 4.3830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoglycyrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoglycyrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoglycyrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoglycyrol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isogoycyrol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isogoycyrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isogoycyrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isogoycyrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isogoycyrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
isoglycyrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
甘草;粗毛甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN CAO;CU MAO GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ural Licorice ;Hirsute Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
10-Hydroxy-13-methoxy-3,3-dimethyl-2,3-dihydro-1H-benzofuro[3,2-c]pyrano[3,2-g][1]benzopyran-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
1H,7H-Benzofuro(3,2-c)pyrano(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-10-hydroxy-13-methoxy-3,3-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H,7H-Benzofuro(3,2-c)pyrano(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-10-hydroxy-13-methoxy-3,3-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
1H,7H-Benzofuro(3,2-c)pyrano(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-10-hydroxy-13-methoxy-3,3-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
23013-86-7
Role
alias
Source
HERB_v2
Preferred
No
Name
23013-86-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
23013-86-7
Role
alias
Source
TCMBank
Preferred
No
Name
9DR3EAN2PI
Role
alias
Source
itcmdb_public
Preferred
No
Name
9DR3EAN2PI
Role
alias
Source
HERB_v2
Preferred
No
Name
AIDS095930
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL495063
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL495063
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10177570
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10177570
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoglycyrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoglycyrol
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12090045
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000697736
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000697736
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5935152
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5935152
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9DR3EAN2PI
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9DR3EAN2PI
Role
alias
Source
HERB_v2
Preferred
No
Name
isoglycyrol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Isoglycyrol甘草;粗毛甘草GAN CAO;CU MAO GAN CAOUral Licorice ;Hirsute Licorice10-Hydroxy-13-methoxy-3,3-dimethyl-2,3-dihydro-1H-benzofuro[3,2-c]pyrano[3,2-g][1]benzopyran-7-one1H,7H-Benzofuro(3,2-c)pyrano(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-10-hydroxy-13-methoxy-3,3-dimethyl-23013-86-79DR3EAN2PIAIDS095930CHEMBL495063DTXSID10177570LMPK12090045MLS000697736SCHEMBL5935152UNII-9DR3EAN2PI
Cross References
Trusted external identifiers retained for this final record.
Cas
23013-86-7
Herb
HBIN030773HBIN030781
Npass
NPC155640NPC176663
Tcmid
1144131353
Tcmsp
MOL004948MOL011594
Sym Map
SMIT06779SMIT12470SMIT16033
Pub Chem
124050
Tcmbank
TCMBANKIN044686TCMBANKIN056231TCMBANKIN059639
Etcm Ingredient
Isogoycyrolisoglycyrol
Itcmdb Generated
ITX-INGREDIENT-0863E2952B16ITX-INGREDIENT-1D76FE4C86C5ITX-INGREDIENT-CE108F07D535ITX-INGREDIENT-CE2BC5EBB35C
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.20841
Jx
1.748571.78766
Jy
1.841111.88151
Bic
0.79076
Cic
0.54647
Phi
3.3896
Sic
0.88507
Log D
4.383
Sc 0
27
Sc 1
31
Sc 2
49
Type
Other ingredients
Alog P
4.383
Chi 0
18.9219
Chi 1
12.8761
Chi 2
13.0082
In Ch I
InChI=1S/C21H18O6/c1-21(2)7-6-12-14(27-21)9-15-17(18(12)24-3)19-16(20(23)26-15)11-5-4-10(22)8-13(11)25-19/h4-5,8-9,22H,6-7H2,1-3H3
Mol Wt
366.3690000000001
Pmi X
154.728243.005
Cas Id
23013-86-7
Energy
64.0585
Sc 3 C
15
Sc 3 P
70
Smiles
CC1(CCC2=C(O1)C=C3C(=C2OC)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)Cc1(O[H])c([H])c(oc2c3C(=O)Oc4c2c(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C5([H])[H])c5c(OC([H])([H])[H])c4[H])c3c([H])c1[H]
Zagreb
160
37 Flag
37
Chi 3 C
2.99803
Chi 3 P
10.933410.9599
Chi V 0
15.2121
Chi V 1
8.787338.78734
Chi V 2
7.49756
C Count
21
Kappa 1
18.9927
Kappa 2
6.76801
Kappa 3
3.05632
Mol Log P
4.510200000000005
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
96.746
Chi 3 Ch
0
Dipole X
-3.99832-4.70026
Dipole Y
1.093932.52178
Dipole Z
-0.03978-0.06108
Iac Mean
1.42947
In Ch Ikey
CFWLRXJPRRCJTI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
40.3617511140.36244.69944.6992256844.69922644.699226;40.361751
Suppress
01
Tcm Name
甘草;粗毛甘草
Admet Bbb
-0.025
Chi V 3 C
1.52695
Chi V 3 P
5.182065.18995
Es Sum D O
12.676
Es Sum T N
0
E Adj Equ
456.698
E Adj Mag
648.242
Hba Count
5
Hbd Count
1
Iac Total
64.3263
Jurs Rasa
0.719420.72622
Jurs Rncg
0.17337
Jurs Rncs
8.916839.06545
Jurs Rpcg
0.25991
Jurs Rpcs
2.32272.38548
Jurs Rpsa
0.273770.28057
Jurs Sasa
532.117532.124
Jurs Tasa
382.819386.442
Jurs Tpsa
145.682149.298
Num Atoms
27
Num Bonds
31
Num Rings
5
Shadow Xy
95.44496.0114
Shadow Xz
49.969255.8805
Shadow Yz
34.871938.0323
Shadow Nu
2.59362.98886
Tcm Name2
GAN CAO;CU MAO GAN CAO
V Adj Equ
305.977
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/4421.mol2/TCM_database/2007_3d_all/11444.mol2
Reference
2660660, 1521
Chi V 3 Ch
0
Dipole Mag
4.145455.33437
Es Sum Aa N
0
Es Sum Aa O
5.965.994
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.7439.764
Es Sum Ss O
17.411
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.6483
Kappa 2 Am
5.49721
Kappa 3 Am
2.38164
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.3676.382
Es Sum Aa Nh
0
Es Sum Aaa C
1.0111.016
Es Sum Aas C
3.9383.962
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.501
Es Sum S Ch3
5.6295.634
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-215.242-229.726
Jurs Dpsa 3
59.739461.0361
Jurs Fnsa 1
0.702240.71586
Jurs Fnsa 2
-1.46149-1.48982
Jurs Fnsa 3
-0.09323-0.09574
Jurs Fpsa 1
0.284130.29775
Jurs Fpsa 2
0.329280.34506
Jurs Fpsa 3
0.018960.01903
Jurs Pnsa 1
373.683380.922
Jurs Pnsa 2
-777.692-792.756
Jurs Pnsa 3
-49.6095-50.9419
Jurs Ppsa 1
151.195158.441
Jurs Ppsa 3
10.094210.1299
Jurs Wnsa 1
198.846202.695
Jurs Wnsa 2
-413.829-421.839
Jurs Wnsa 3
-26.3984-27.1071
Jurs Wpsa 1
80.453684.3104
Jurs Wpsa 3
5.371285.39036
Num Pi Bonds
0
Tcm Name En
Ural Licorice ;Hirsute Licorice
Admet Psa 2 D
77.46
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
1
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.623
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.299-0.363
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
4.384
Admet Ext Ppb
3.09712
Drug Likeness
0.499
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
8
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
3
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
25
Organic Count
27
Rad Of Gyration
3.600313.7563
Shadow Xyfrac
0.572820.59875
Shadow Xzfrac
0.599480.6136
Shadow Yzfrac
0.61880.62184
Strain Energy
39.9849.39
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
366.11
Molecular Sasa
537.751
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.533116.6914
Shadow Ylength
10.041710.9683
Shadow Zlength
5.584525.60344
Admet Bbb Level
2
Isomeric Smiles
CC1(CCC2=C(O1)C=C3C(=C2OC)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)C
Molecular Savol
476.276
Molecule Weight
366.39
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.68903
Admet Solubility
-6.303-6.322
Canonical Smiles
CC1(CCC2=C(O1)C=C3C(=C2OC)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)C
Herb Alias Names
23013-86-79DR3EAN2PIUNII-9DR3EAN2PIDTXSID101775701H,7H-Benzofuro(3,2-c)pyrano(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-10-hydroxy-13-methoxy-3,3-dimethyl-1H,7H-Benzofuro[3,2-c]pyrano[3,2-g][1]benzopyran-7-one, 2,3-dihydro-10-hydroxy-13-methoxy-3,3-dimethyl-MLS000697736CHEMBL495063SCHEMBL5935152
Minimized Energy
24.0735.61
Molecular Weight
366.110
Molecular Volume
275.42279.88
Molecular Weight
366.36366.364
Molecule Formula
C21H18O6
Num Macro Chains
0
Molecular Formula
C21H18O6
Molecular Formula
C21H18O6
Molecular Formula
C21H18O6
Num Rotatable Bonds
1
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
27
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6779.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
113.823
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.953-4.958
Admet Ext Hepatotoxic
6.48096
Admet Unknown Alog P98
0
Molecular Surface Area
349.54
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
78.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.211
Admet Ext Ppb Applicability#Md
13.2924
Fda Maximum Daily Dose (Fdamdd)
0.8420.873
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.5093
Admet Ext Ppb Applicability#Mdpvalue
0.001965
Molecular Fractional Polar Surface Area
0.223
Admet Ext Hepatotoxic Applicability#Md
13.7887
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.499