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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20361
- Core Entity Id
- 25810
- Source Entity Count
- 1
- Preferred Name
- Glepidotin b
- Name En
- Pubchem Id
- 442411
- Smiles Canonical
- CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(C(O2)C3=CC=CC=C3)O)C
- Molecular Formula
- C20H20O5
- Molecular Weight
- 340.3750
- Inchikey
- ATJOIGKHVRPLSM-RBUKOAKNSA-N
- Inchi
- InChI=1S/C20H20O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,18-19,21-22,24H,9H2,1-2H3/t18-,19+/m0/s1
- Isomeric Smiles
- CC(=CCC1=C2C(=C(C=C1O)O)C(=O)[C@@H]([C@H](O2)C3=CC=CC=C3)O)C
- Cas Id
- 87440-56-0
- Ob Score
- 64.4629
- Mol Logp
- 3.2838
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7470
- Polar Surface Area
- 86.9900
- Molecular Volume
- 281.2500
- Alogp
- 3.8200
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glepidotin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Glepidotin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glepidotin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glepidotin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R,3R)-3,5,7-Trihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenylchroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-3,5,7-Trihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenylchroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-chroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-chroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
87440-56-0
Role
alias
Source
TCMBank
Preferred
No
Name
87440-56-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
87440-56-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9CRN
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9CRN
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09753
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09753
Role
alias
Source
HERB_v2
Preferred
No
Name
C09753
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5381
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5381
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK3E8972
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK3E8972
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00331821
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00331821
Role
alias
Source
HERB_v2
Preferred
No
Name
glepidotin b
Role
alias
Source
TCMBank
Preferred
No
Name
美洲甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MEI ZHOU GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Scale Licorice*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3R)-3,5,7-Trihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenylchroman-4-one(2R,3R)-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one(2R,3R)-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-4-chromanone(2R,3R)-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-chroman-4-one87440-56-0AC1L9CRNC09753CHEBI:5381CTK3E8972DTXSID00331821美洲甘草MEI ZHOU GAN CAOScale Licorice*
Cross References
Trusted external identifiers retained for this final record.
Cas
87440-56-0
Herb
HBIN027958
Npass
NPC258509
Tcmid
8548
Tcmsp
MOL004829
Sym Map
SMIT06678
Pub Chem
442411
Tcmbank
TCMBANKIN033679TCMBANKIN051292
Itcmdb Generated
ITX-INGREDIENT-14ED472BA90C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.81366
Jx
2.07837
Jy
2.16008
Bic
0.7435
Cic
0.83019
Phi
4.83121
Sic
0.82122
Log D
3.817
Sc 0
25
Sc 1
27
Sc 2
39
Type
Other ingredients
Alog P
3.82
Chi 0
18.1375
Chi 1
11.8968
Chi 2
11.0824
In Ch I
InChI=1S/C20H20O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,18-19,21-22,24H,9H2,1-2H3/t18-,19+/m0/s1
Mol Wt
340.3750000000001
Pmi X
306.444
Cas Id
87440-56-0
Energy
39.45
Sc 3 C
10
Sc 3 P
53
Smiles
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(C(O2)C3=CC=CC=C3)O)C
Zagreb
132
Chi 3 C
1.95057
Chi 3 P
9.16469
Chi V 0
14.0614
Chi V 1
8.04855
Chi V 2
6.34131
Kappa 1
19.7531
Kappa 2
8.34714
Kappa 3
4.13527
Mol Log P
3.283800000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
94.316
Chi 3 Ch
0
Dipole X
-2.67984
Dipole Y
2.91174
Dipole Z
-0.06943
Iac Mean
1.39214
In Ch Ikey
ATJOIGKHVRPLSM-RBUKOAKNSA-N
Is Chiral
0
Ob Score
64.4629238664.46292464.463
Suppress
0
Tcm Name
美洲甘草
Admet Bbb
-0.376
Chi V 3 C
0.91742
Chi V 3 P
4.22907
Es Sum D O
12.635
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
2
Hbd Count
3
Iac Total
62.6466
Jurs Rasa
0.72651
Jurs Rncg
0.16629
Jurs Rncs
5.77303
Jurs Rpcg
0.23965
Jurs Rpcs
1.44706
Jurs Rpsa
0.27348
Jurs Sasa
531.249
Jurs Tasa
385.959
Jurs Tpsa
145.29
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
97.798
Shadow Xz
43.0804
Shadow Yz
35.4696
Shadow Nu
3.46077
Tcm Name2
MEI ZHOU GAN CAO
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/3406.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.95785
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
30.703
Es Sum Ss O
5.905
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.511
Kappa 2 Am
6.89739
Kappa 3 Am
3.2727
Num Hdonors
3
Num Chains
7
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
10.023
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.544
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.891
Es Sum Dss C
0.425
Es Sum S Ch3
3.846
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-413.384
Jurs Dpsa 3
72.6598
Jurs Fnsa 1
0.88906
Jurs Fnsa 2
-2.04103
Jurs Fnsa 3
-0.12477
Jurs Fpsa 1
0.11093
Jurs Fpsa 2
0.09216
Jurs Fpsa 3
0.012
Jurs Pnsa 1
472.317
Jurs Pnsa 2
-1084.3
Jurs Pnsa 3
-66.2801
Jurs Ppsa 1
58.9324
Jurs Ppsa 3
6.3797
Jurs Wnsa 1
250.918
Jurs Wnsa 2
-576.031
Jurs Wnsa 3
-35.2112
Jurs Wpsa 1
31.3078
Jurs Wpsa 3
3.38921
Num Pi Bonds
0
Tcm Name En
Scale Licorice*
Admet Psa 2 D
88.677
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
3
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.348
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.325
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
3.82
Admet Ext Ppb
1.61974
Drug Likeness
0.747
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
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
5
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.10587
Shadow Xyfrac
0.59608
Shadow Xzfrac
0.75385
Shadow Yzfrac
0.74818
Strain Energy
33.75
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
340.131
Molecular Sasa
537.925
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0631
Shadow Ylength
11.6665
Shadow Zlength
4.06358
Admet Bbb Level
2
Isomeric Smiles
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)[C@@H]([C@H](O2)C3=CC=CC=C3)O)C
Molecular Savol
474.396
Molecule Weight
340.4
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
1.81493
Admet Solubility
-4.154
Canonical Smiles
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(C(O2)C3=CC=CC=C3)O)C
Herb Alias Names
87440-56-0(2R,3R)-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-chroman-4-one(2R,3R)-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one(2R,3R)-3,5,7-Trihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenylchroman-4-oneC09753AC1L9CRNCTK3E8972CHEBI:5381DTXSID00331821
Minimized Energy
5.7
Molecular Volume
281.25
Molecular Weight
340.37
Num Macro Chains
0
Molecular Formula
C20H20O5
Molecular Formula
C20H20O5
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.912
Admet Ext Hepatotoxic
-3.69423
Admet Unknown Alog P98
0
Molecular Surface Area
341.38
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.29
Admet Ext Ppb Applicability#Md
13.0722
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.2212
Admet Ext Ppb Applicability#Mdpvalue
0.004369
Molecular Fractional Polar Surface Area
0.254
Admet Ext Hepatotoxic Applicability#Md
14.0347
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0