ITCMDBv1
IngredientID 18994

Eurycarpin a

C20H18O5

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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18994
Core Entity Id
24291
Source Entity Count
1
Preferred Name
Eurycarpin a
Name En
Pubchem Id
5317300
Smiles Canonical
CC(=CCC1=C(C=CC(=C1O)C2=COC3=C(C2=O)C=CC(=C3)O)O)C
Molecular Formula
C20H18O5
Molecular Weight
338.3590
Inchikey
NNCFAUGCNTZUIW-UHFFFAOYSA-N
Inchi
InChI=1S/C20H18O5/c1-11(2)3-5-14-17(22)8-7-13(19(14)23)16-10-25-18-9-12(21)4-6-15(18)20(16)24/h3-4,6-10,21-23H,5H2,1-2H3
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1O)C2=COC3=C(C2=O)C=CC(=C3)O)O)C
Cas Id
Ob Score
43.2770
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
259.3000
Alogp
3.9970

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Eurycarpin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Eurycarpin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eurycarpin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Eurycarpin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eurycarpin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
166547-20-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
166547-20-2
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-7-hydroxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962479
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962479
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4065779
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4065779
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-53071
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-53071
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9353
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9353
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3882
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3882
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL24074927
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL24074927
Role
alias
Source
itcmdb_public
Preferred
No
Name
eurycarpin a
Role
alias
Source
TCMBank
Preferred
No
Name
黄甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellow Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

166547-20-23-(2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-7-hydroxychromen-4-one3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-4-chromenone3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-chromen-4-one3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-chromone3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxychromen-4-oneAKOS032962479CHEMBL4065779DA-53071FS-9353HY-N3882SCHEMBL24074927黄甘草HUANG GAN CAOYellow Licorice

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN026243
Npass
NPC161124
Tcmid
7636
Tcmsp
MOL004915
Sym Map
SMIT06756
Pub Chem
5317300
Tcmbank
TCMBANKIN033218TCMBANKIN053088
Etcm Ingredient
Eurycarpin A
Itcmdb Generated
ITX-INGREDIENT-809A37405FCEITX-INGREDIENT-45C39140DD6C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.61947
Jx
1.99095
Jy
2.0628
Bic
0.7001
Cic
1.02438
Phi
4.65293
Sic
0.77941
Log D
3.638
Sc 0
25
Sc 1
27
Sc 2
39
Type
Other ingredients
Alog P
3.997
Chi 0
18.1375
Chi 1
11.8799
Chi 2
11.1551
In Ch I
InChI=1S/C20H18O5/c1-11(2)3-5-14-17(22)8-7-13(19(14)23)16-10-25-18-9-12(21)4-6-15(18)20(16)24/h3-4,6-10,21-23H,5H2,1-2H3
Mol Wt
338.359
Pmi X
120.638
Energy
36.15
Sc 3 C
10
Sc 3 P
52
Smiles
CC(=CCC1=C(C=CC(=C1O)C2=COC3=C(C2=O)C=CC(=C3)O)O)C
Zagreb
132
Chi 3 C
2.02852
Chi 3 P
9.18912
Chi V 0
13.9067
Chi V 1
7.80264
Chi V 2
6.10397
Kappa 1
19.7531
Kappa 2
8.34714
Kappa 3
4.29585
Mol Log P
4.085500000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
95.065
Chi 3 Ch
0
Dipole X
5.57624
Dipole Y
-2.55848
Dipole Z
0.00089
Iac Mean
1.40052
In Ch Ikey
NNCFAUGCNTZUIW-UHFFFAOYSA-N
Is Chiral
0
Ob Score
43.27743.27728443.27728425
Suppress
0
Tcm Name
黄甘草
Admet Bbb
-0.322
Chi V 3 C
0.89851
Chi V 3 P
4.02082
Es Sum D O
12.727
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
0.7096
Jurs Rncg
0.17204
Jurs Rncs
8.8851
Jurs Rpcg
0.27055
Jurs Rpcs
1.96035
Jurs Rpsa
0.29039
Jurs Sasa
526.887
Jurs Tasa
373.883
Jurs Tpsa
153.005
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
97.2348
Shadow Xz
51.8823
Shadow Yz
25.1996
Shadow Nu
5.33315
Tcm Name2
HUANG GAN CAO
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/3018.mol2
Reference
379
Chi V 3 Ch
0
Dipole Mag
6.13517
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
30.082
Es Sum Ss O
5.436
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.2594
Kappa 2 Am
6.7397
Kappa 3 Am
3.3112
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
7.164
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.018
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.13
Es Sum Dss C
0.915
Es Sum S Ch3
3.843
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-360.234
Jurs Dpsa 3
69.722
Jurs Fnsa 1
0.84185
Jurs Fnsa 2
-1.76561
Jurs Fnsa 3
-0.12081
Jurs Fpsa 1
0.15814
Jurs Fpsa 2
0.11568
Jurs Fpsa 3
0.01152
Jurs Pnsa 1
443.561
Jurs Pnsa 2
-930.275
Jurs Pnsa 3
-63.6519
Jurs Ppsa 1
83.3265
Jurs Ppsa 3
6.07009
Jurs Wnsa 1
233.707
Jurs Wnsa 2
-490.15
Jurs Wnsa 3
-33.5374
Jurs Wpsa 1
43.9037
Jurs Wpsa 3
3.19825
Num Pi Bonds
0
Tcm Name En
Yellow 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
0.347
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
3.997
Admet Ext Ppb
0.603216
Drug Likeness
0.626
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
2
Es Count Dss C
3
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
4.05638
Shadow Xyfrac
0.58719
Shadow Xzfrac
0.84065
Shadow Yzfrac
0.81159
Strain Energy
31.37
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
538.03
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.1423
Shadow Ylength
9.1274
Shadow Zlength
3.40178
Admet Bbb Level
2
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1O)C2=COC3=C(C2=O)C=CC(=C3)O)O)C
Molecular Savol
476.958
Molecule Weight
338.38
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
1.20963
Admet Solubility
-4.288
Canonical Smiles
CC(=CCC1=C(C=CC(=C1O)C2=COC3=C(C2=O)C=CC(=C3)O)O)C
Herb Alias Names
166547-20-23-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxychromen-4-one3-(2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-7-hydroxychromen-4-oneCHEMBL4065779SCHEMBL24074927HY-N3882AKOS032962479FS-9353DA-53071
Minimized Energy
4.78
Molecular Weight
338.120
Molecular Volume
259.3
Molecular Weight
338.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H18O5
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
-3.891
Admet Ext Hepatotoxic
2.42194
Admet Unknown Alog P98
0
Molecular Surface Area
338.28
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
0.289
Admet Ext Ppb Applicability#Md
10.7523
Fda Maximum Daily Dose (Fdamdd)
0.108
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.0349
Admet Ext Ppb Applicability#Mdpvalue
0.615263
Molecular Fractional Polar Surface Area
0.257
Admet Ext Hepatotoxic Applicability#Md
11.3165
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.020742
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002158
Quantitative Estimate Of Drug Likeness（Qed）
0.626