Relationship Network
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20257
- Core Entity Id
- 25696
- Source Entity Count
- 1
- Preferred Name
- Glabrene
- Name En
- Pubchem Id
- 480774
- Smiles Canonical
- CC1(C)CCc2c(ccc(C3=Cc4ccc(O)cc4OC3)c2O)O1
- Molecular Formula
- C20H18O4
- Molecular Weight
- 322.3600
- Inchikey
- NGGYSPUAKQMTNP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H18O4/c1-20(2)8-7-16-17(22)6-5-15(19(16)24-20)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-10,21-22H,11H2,1-2H3
- Isomeric Smiles
- CC1(C=CC2=C(C=CC(=C2O1)C3=CC4=C(C=C(C=C4)O)OC3)O)C
- Cas Id
- 60008-03-9
- Ob Score
- 46.2669
- Mol Logp
- 4.2150
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8250
- Polar Surface Area
- 58.9200
- Molecular Volume
- 262.0500
- Alogp
- 4.1260
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glabrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glabrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glabrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glabrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
glabrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Glycyrrhiza glabra
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Radix Glycyrrhizae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3,8'-BI-2H-1-BENZOPYRAN)-5',7-DIOL, 2',2'-DIMETHYL-
Role
alias
Source
HERB_v2
Preferred
No
Name
(3,8'-BI-2H-1-BENZOPYRAN)-5',7-DIOL, 2',2'-DIMETHYL-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',2'-Dimethyl-2H,2'H-(3,8')bi(1-benzopyranyl)-7,5'-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
2',2'-Dimethyl-2H,2'H-(3,8')bi(1-benzopyranyl)-7,5'-diol
Role
alias
Source
TCMBank
Preferred
No
Name
2',2'-Dimethyl-2H,2'H-[3,8']bi[1-benzopyranyl]-7,5'-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',2'-dimethyl-2h,2'h-3,8'-bichromene-5',7-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
2',2'-dimethyl-2h,2'h-3,8'-bichromene-5',7-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
60008-03-9
Role
alias
Source
HERB_v2
Preferred
No
Name
60008-03-9
Role
alias
Source
TCMBank
Preferred
No
Name
60008-03-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethyl-5-chromenol
Role
alias
Source
TCMBank
Preferred
No
Name
8-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethylchromen-5-ol
Role
alias
Source
TCMBank
Preferred
No
Name
8-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethylchromen-5-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethylchromen-5-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS095911
Role
alias
Source
TCMBank
Preferred
No
Name
C6Y321Q75O
Role
alias
Source
itcmdb_public
Preferred
No
Name
C6Y321Q75O
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL462722
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL462722
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-C6Y321Q75O
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-C6Y321Q75O
Role
alias
Source
HERB_v2
Preferred
No
Name
glabrene
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
甘草Glycyrrhiza glabraRadix Glycyrrhizae(3,8'-BI-2H-1-BENZOPYRAN)-5',7-DIOL, 2',2'-DIMETHYL-2',2'-Dimethyl-2H,2'H-(3,8')bi(1-benzopyranyl)-7,5'-diol2',2'-Dimethyl-2H,2'H-[3,8']bi[1-benzopyranyl]-7,5'-diol2',2'-dimethyl-2h,2'h-3,8'-bichromene-5',7-diol60008-03-98-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethyl-5-chromenol8-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethylchromen-5-olAIDS095911C6Y321Q75OCHEMBL462722UNII-C6Y321Q75O13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
60008-03-9
Herb
HBIN027847
Npass
NPC134360
Tcmid
8489
Tcmsp
MOL004911
Sym Map
SMIT06752
Pub Chem
480774
Tcmbank
TCMBANKIN046148
Etcm Ingredient
Glabrene
Itcmdb Generated
ITX-INGREDIENT-67744FA74E0B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.50162
Jx
1.70266
Jy
1.76061
Bic
0.68828
Cic
1.08333
Phi
3.5833
Sic
0.76372
Log D
3.436
Sc 0
24
Sc 1
27
Sc 2
41
Type
Other ingredients
Alog P
4.126
Chi 0
16.897
Chi 1
11.4275
Chi 2
11.4428
In Ch I
InChI=1S/C20H18O4/c1-20(2)8-7-16-17(22)6-5-15(19(16)24-20)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-10,21-22H,11H2,1-2H3
Mol Wt
322.3600000000001
Pmi X
75.5342
Cas Id
60008-03-9
Energy
44.98
Sc 3 C
12
Sc 3 P
54
Smiles
c1(O[H])c([H])c(OC([H])([H])C(c2c([H])c([H])c(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])c3c2O[H])=C4[H])c4c([H])c1[H]
Zagreb
136
37 Flag
37
Chi 3 C
2.62706
Chi 3 P
9.31749
Chi V 0
13.7963
Chi V 1
8.13498
Chi V 2
6.98055
C Count
20
Kappa 1
17.4156
Kappa 2
6.62224
Kappa 3
3.48559
Mol Log P
4.215000000000003
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
92.588
Chi 3 Ch
0
Dipole X
-2.49749
Dipole Y
-0.12135
Dipole Z
0.00406
Iac Mean
1.34858
In Ch Ikey
NGGYSPUAKQMTNP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
46.26685746.2668572146.267
Suppress
0
Tcm Name
甘草
Admet Bbb
0.18
Chi V 3 C
1.44059
Chi V 3 P
4.65909
Es Sum D O
0
Es Sum T N
0
E Adj Equ
369.865
E Adj Mag
521.319
Hba Count
2
Hbd Count
2
Iac Total
59.3379
Jurs Rasa
0.77688
Jurs Rncg
0.20841
Jurs Rncs
10.808
Jurs Rpcg
0.16944
Jurs Rpcs
1.22774
Jurs Rpsa
0.22311
Jurs Sasa
505.198
Jurs Tasa
392.48
Jurs Tpsa
112.718
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
87.4866
Shadow Xz
59.2212
Shadow Yz
26.3778
Shadow Nu
3.11474
Tcm Name2
Glycyrrhiza glabra
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/甘草/Glycyrrhiza glabra/structure/glabrene.mol2
Chi V 3 Ch
0
Dipole Mag
2.50043
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
20.268
Es Sum Ss O
11.706
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.542
Kappa 2 Am
5.53332
Kappa 3 Am
2.81707
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.856
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.405
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.993
Es Sum Dss C
0.915
Es Sum S Ch3
4.12
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-370.426
Jurs Dpsa 3
54.6071
Jurs Fnsa 1
0.86661
Jurs Fnsa 2
-1.50024
Jurs Fnsa 3
-0.09962
Jurs Fpsa 1
0.13338
Jurs Fpsa 2
0.0671
Jurs Fpsa 3
0.00848
Jurs Pnsa 1
437.812
Jurs Pnsa 2
-757.918
Jurs Pnsa 3
-50.3229
Jurs Ppsa 1
67.3858
Jurs Ppsa 3
4.28427
Jurs Wnsa 1
221.182
Jurs Wnsa 2
-382.898
Jurs Wnsa 3
-25.423
Jurs Wpsa 1
34.0432
Jurs Wpsa 3
2.1644
Num Pi Bonds
0
Tcm Name En
Radix Glycyrrhizae
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Admet Psa 2 D
59.491
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.018
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.2
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
4.126
Admet Ext Ppb
-0.038508
Drug Likeness
0.825
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
1
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
4
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
22
Organic Count
24
Rad Of Gyration
4.04763
Shadow Xyfrac
0.68673
Shadow Xzfrac
0.60462
Shadow Yzfrac
0.64492
Strain Energy
38.71
Es Count Ss Ch2
3
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
324.136
Molecular Sasa
517.465
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.4665
Shadow Ylength
7.29368
Shadow Zlength
5.6077
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1(C=CC2=C(C=CC(=C2O1)C3=CC4=C(C=C(C=C4)O)OC3)O)C
Molecular Savol
454.631
Molecule Weight
322.38
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.7725
Admet Solubility
-4.926
Canonical Smiles
CC1(C=CC2=C(C=CC(=C2O1)C3=CC4=C(C=C(C=C4)O)OC3)O)C
Herb Alias Names
60008-03-98-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethylchromen-5-olUNII-C6Y321Q75OC6Y321Q75O2',2'-Dimethyl-2H,2'H-(3,8')bi(1-benzopyranyl)-7,5'-diol2',2'-Dimethyl-2H,2'H-[3,8']bi[1-benzopyranyl]-7,5'-diol(3,8'-BI-2H-1-BENZOPYRAN)-5',7-DIOL, 2',2'-DIMETHYL-2',2'-dimethyl-2h,2'h-3,8'-bichromene-5',7-diolCHEMBL462722
Minimized Energy
6.27
Molecular Weight
322.120
Molecular Volume
262.05
Molecular Weight
324.37
Num Macro Chains
0
Molecular Formula
C20H18O4
Molecular Formula
C20H20O4
Molecular Formula
C20H18O4
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
99.7158
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.452
Admet Ext Hepatotoxic
0.575329
Admet Unknown Alog P98
0
Molecular Surface Area
323.15
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
4
Molecular Polar Surface Area
58.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.192
Admet Ext Ppb Applicability#Md
12.007
Fda Maximum Daily Dose (Fdamdd)
0.863
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.825
Admet Ext Ppb Applicability#Mdpvalue
0.093217
Molecular Fractional Polar Surface Area
0.182
Admet Ext Hepatotoxic Applicability#Md
13.7266
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00046
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.823