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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20360
- Core Entity Id
- 25809
- Source Entity Count
- 1
- Preferred Name
- Glepidotin a
- Name En
- Pubchem Id
- 5281619
- Smiles Canonical
- CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=CC=C3)O)C
- Molecular Formula
- C20H18O5
- Molecular Weight
- 338.3590
- Inchikey
- WCSHKPNHOSDFGK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H18O5/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/h3-8,10,21-22,24H,9H2,1-2H3
- Isomeric Smiles
- CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=CC=C3)O)C
- Cas Id
- 42193-83-9
- Ob Score
- 44.7219
- Mol Logp
- 4.0855
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6260
- Polar Surface Area
- 86.9900
- Molecular Volume
- 262.7300
- Alogp
- 3.9710
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glepidotin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Glepidotin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glepidotin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glepidotin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glepidotin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,5,7-Trihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-Trihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7-trihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7-trihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
42193-83-9
Role
alias
Source
TCMBank
Preferred
No
Name
42193-83-9
Role
alias
Source
HERB_v2
Preferred
No
Name
42193-83-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(3,3-DMA)galangin
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(3,3-DMA)galangin
Role
alias
Source
TCMBank
Preferred
No
Name
8-(3,3-DMA)galangin
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(3,3-Dimethylallyl)galangin
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(3,3-Dimethylallyl)galangin
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(3,3-Dimethylallyl)galangin
Role
alias
Source
TCMBank
Preferred
No
Name
8-Prenylgalangin
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Prenylgalangin
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Prenylgalangin
Role
alias
Source
TCMBank
Preferred
No
Name
C10049
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5380
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5380
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60415156
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60415156
Role
alias
Source
HERB_v2
Preferred
No
Name
glepidotin a
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.
3,5,7-Trihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-4H-chromen-4-one3,5,7-trihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-4H-1-benzopyran-4-one3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-4-chromenone3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-chromone3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one42193-83-98-(3,3-DMA)galangin8-(3,3-Dimethylallyl)galangin8-PrenylgalanginC10049CHEBI:5380DTXSID60415156美洲甘草MEI ZHOU GAN CAOScale Licorice*
Cross References
Trusted external identifiers retained for this final record.
Cas
42193-83-9
Herb
HBIN027957
Npass
NPC129982
Tcmid
8547
Tcmsp
MOL004828
Sym Map
SMIT06677
Pub Chem
5281619
Tcmbank
TCMBANKIN002258TCMBANKIN053091
Etcm Ingredient
Glepidotin A
Itcmdb Generated
ITX-INGREDIENT-46484A13C6F4ITX-INGREDIENT-D1B66922170D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.74927
Jx
2.12428
Jy
2.20826
Bic
0.7252
Cic
0.89458
Phi
4.65293
Sic
0.80736
Log D
3.155
Sc 0
25
Sc 1
27
Sc 2
39
Type
Other ingredients
Alog P
3.971
Chi 0
18.1375
Chi 1
11.8968
Chi 2
11.0824
In Ch I
InChI=1S/C20H18O5/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/h3-8,10,21-22,24H,9H2,1-2H3
Mol Wt
338.359
Pmi X
302.622
Cas Id
42193-83-9
Energy
34.29
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
13.9067
Chi V 1
7.8217
Chi V 2
6.05803
Kappa 1
19.7531
Kappa 2
8.34714
Kappa 3
4.13527
Mol Log P
4.085500000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
96.282
Chi 3 Ch
0
Dipole X
-3.32858
Dipole Y
2.70397
Dipole Z
-0.00098
Iac Mean
1.40052
In Ch Ikey
WCSHKPNHOSDFGK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
44.7218746544.72187544.722
Suppress
0
Tcm Name
美洲甘草
Admet Bbb
-0.33
Chi V 3 C
0.86099
Chi V 3 P
3.95166
Es Sum D O
12.577
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
2
Hbd Count
3
Iac Total
60.2225
Jurs Rasa
0.71197
Jurs Rncg
0.16296
Jurs Rncs
5.72723
Jurs Rpcg
0.25358
Jurs Rpcs
1.89866
Jurs Rpsa
0.28802
Jurs Sasa
531.919
Jurs Tasa
378.713
Jurs Tpsa
153.206
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
98.1473
Shadow Xz
40.1984
Shadow Yz
32.4664
Shadow Nu
4.15693
Tcm Name2
MEI ZHOU GAN CAO
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/3405.mol2
Reference
1521
Chi V 3 Ch
0
Dipole Mag
4.28845
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
30.544
Es Sum Ss O
5.785
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.2594
Kappa 2 Am
6.7397
Kappa 3 Am
3.18119
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
9.794
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.217
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.875
Es Sum Dss C
-0.282
Es Sum S Ch3
3.827
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-410.19
Jurs Dpsa 3
71.4646
Jurs Fnsa 1
0.88557
Jurs Fnsa 2
-1.9586
Jurs Fnsa 3
-0.1225
Jurs Fpsa 1
0.11442
Jurs Fpsa 2
0.10072
Jurs Fpsa 3
0.01185
Jurs Pnsa 1
471.055
Jurs Pnsa 2
-1041.82
Jurs Pnsa 3
-65.1593
Jurs Ppsa 1
60.8646
Jurs Ppsa 3
6.30523
Jurs Wnsa 1
250.563
Jurs Wnsa 2
-554.162
Jurs Wnsa 3
-34.6595
Jurs Wpsa 1
32.3751
Jurs Wpsa 3
3.35387
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
0.326
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
5
Num H Donors
3
Admet Alog P98
3.971
Admet Ext Ppb
3.09977
Drug Likeness
0.626
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
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
5
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.17154
Shadow Xyfrac
0.59369
Shadow Xzfrac
0.83568
Shadow Yzfrac
0.81638
Strain Energy
33.01
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
338.115
Molecular Sasa
535.778
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.1407
Shadow Ylength
11.6907
Shadow Zlength
3.40171
Admet Bbb Level
2
Isomeric Smiles
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=CC=C3)O)C
Molecular Savol
474.079
Molecule Weight
338.38
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.63218
Admet Solubility
-4.293
Canonical Smiles
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=CC=C3)O)C
Herb Alias Names
8-Prenylgalangin42193-83-98-(3,3-DMA)galanginCHEBI:53808-(3,3-Dimethylallyl)galangin3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-oneDTXSID604151563,5,7-trihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-4H-1-benzopyran-4-one3,5,7-Trihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-4H-chromen-4-one
Minimized Energy
1.28
Molecular Weight
366.220
Molecular Volume
262.73
Molecular Weight
338.35
Num Macro Chains
0
Molecular Formula
C24H30O3
Molecular Formula
C20H18O5
Molecular Formula
C20H18O5
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
-4.005
Admet Ext Hepatotoxic
0.196115
Admet Unknown Alog P98
0
Molecular Surface Area
337.61
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
0
Molecular Fractional Polar Sasa
0.291
Admet Ext Ppb Applicability#Md
11.4687
Fda Maximum Daily Dose (Fdamdd)
0.414
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.1256
Admet Ext Ppb Applicability#Mdpvalue
0.261057
Molecular Fractional Polar Surface Area
0.257
Admet Ext Hepatotoxic Applicability#Md
12.816
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000226
Admet Ext Hepatotoxic Applicability#Mdpvalue
4e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.586