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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20025
- Core Entity Id
- 25436
- Source Entity Count
- 1
- Preferred Name
- Geraldone
- Name En
- Pubchem Id
- 5281618
- Smiles Canonical
- COc1cc(-c2cc(=O)c3ccc(O)cc3o2)ccc1O
- Molecular Formula
- C16H12O5
- Molecular Weight
- 284.2670
- Inchikey
- OUMMPAFEQHTYIZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h2-8,17-18H,1H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8798
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7560
- Polar Surface Area
- 75.9900
- Molecular Volume
- 209.5700
- Alogp
- 2.6360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Geraldone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Geraldone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Geraldone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Geraldone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Geraldone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Geraldone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
地下车轴草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DI XIA CHE ZHOU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Subterranean Clover
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
21583-32-4
Role
alias
Source
HERB_v2
Preferred
No
Name
21583-32-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Deoxychrysoeriol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Deoxychrysoeriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,4'-dihydroxy-3'-methoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,4'-dihydroxy-3'-methoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10047
Role
alias
Source
HERB_v2
Preferred
No
Name
C10047
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5326
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5326
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00415155
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00415155
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL9663466
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9663466
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
地下车轴草DI XIA CHE ZHOU CAOSubterranean Clover21583-32-45-Deoxychrysoeriol7,4'-dihydroxy-3'-methoxyflavone7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-oneC10047CHEBI:5326DTXSID00415155SCHEMBL9663466
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027524
Npass
NPC115323
Tcmid
8308
Sym Map
SMIT24113
Pub Chem
5281618
Tcmbank
TCMBANKIN043781
Etcm Ingredient
Geraldone
Itcmdb Generated
ITX-INGREDIENT-1614D5456096ITX-INGREDIENT-D01128BEB1EB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72565
Jx
1.96213
Jy
2.0554
Bic
0.75201
Cic
0.66666
Phi
3.40385
Sic
0.84821
Log D
1.923
Sc 0
21
Sc 1
23
Sc 2
33
Type
Other ingredients
Alog P
2.636
Chi 0
14.9828
Chi 1
10.0797
Chi 2
9.26966
In Ch I
InChI=1S/C16H12O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h2-8,17-18H,1H3
Mol Wt
284.2669999999999
Pmi X
121.563
Energy
30.22
Sc 3 C
8
Sc 3 P
44
Smiles
c1(O[H])c([H])c(OC(c2c([H])c([H])c(O[H])c(OC([H])([H])[H])c2[H])=C([H])C3=O)c3c([H])c1[H]
Zagreb
112
Chi 3 C
1.56282
Chi 3 P
7.90842
Chi V 0
11.1606
Chi V 1
6.22537
Chi V 2
4.54199
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.3471
Mol Log P
2.879800000000001
Sc 3 Ch
0
Version
v2
Alog P Mr
76.897
Chi 3 Ch
0
Dipole X
-1.41817
Dipole Y
3.8245
Dipole Z
0.00048
Iac Mean
1.44957
In Ch Ikey
OUMMPAFEQHTYIZ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
地下车轴草
Admet Bbb
-0.554
Chi V 3 C
0.53028
Chi V 3 P
3.17699
Es Sum D O
12.083
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
47.8358
Jurs Rasa
0.62863
Jurs Rncg
0.19629
Jurs Rncs
10.2639
Jurs Rpcg
0.24394
Jurs Rpcs
1.76757
Jurs Rpsa
0.37136
Jurs Sasa
461.051
Jurs Tasa
289.831
Jurs Tpsa
171.22
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
80.2305
Shadow Xz
38.7599
Shadow Yz
25.9784
Shadow Nu
4.06195
Tcm Name2
DI XIA CHE ZHOU CAO
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/3306.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.07897
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
19.08
Es Sum Ss O
10.685
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6629
Kappa 2 Am
5.23174
Kappa 3 Am
2.50558
Num Hdonors
2
Num Chains
5
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
8.977
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.581
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.366
Es Sum Dss C
0.12
Es Sum S Ch3
1.437
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-185.711
Jurs Dpsa 3
70.3796
Jurs Fnsa 1
0.70139
Jurs Fnsa 2
-1.28928
Jurs Fnsa 3
-0.13495
Jurs Fpsa 1
0.2986
Jurs Fpsa 2
0.23335
Jurs Fpsa 3
0.0177
Jurs Pnsa 1
323.381
Jurs Pnsa 2
-594.423
Jurs Pnsa 3
-62.2149
Jurs Ppsa 1
137.67
Jurs Ppsa 3
8.16472
Jurs Wnsa 1
149.095
Jurs Wnsa 2
-274.059
Jurs Wnsa 3
-28.6842
Jurs Wpsa 1
63.4729
Jurs Wpsa 3
3.76435
Num Pi Bonds
0
Tcm Name En
Subterranean Clover
Admet Psa 2 D
76.791
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
0
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
2
Admet Alog P98
2.636
Admet Ext Ppb
0.450555
Drug Likeness
0.756
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
1
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
12
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.43259
Shadow Xyfrac
0.61071
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.80324
Strain Energy
32.55
Es Count Ss Ch2
0
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
284.068
Molecular Sasa
459.962
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8111
Shadow Ylength
9.51204
Shadow Zlength
3.4001
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O)O
Molecular Savol
410.448
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.07515
Admet Solubility
-3.426
Canonical Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O)O
Herb Alias Names
5-Deoxychrysoeriol21583-32-4CHEBI:53267-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one7,4'-dihydroxy-3'-methoxyflavoneDTXSID004151557-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-oneC10047SCHEMBL9663466
Minimized Energy
-2.33
Molecular Weight
284.070
Molecular Volume
209.57
Molecular Weight
284.263
Num Macro Chains
0
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.916
Admet Ext Hepatotoxic
-1.97347
Admet Unknown Alog P98
0
Molecular Surface Area
270.6
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.275
Admet Ext Ppb Applicability#Md
10.8823
Fda Maximum Daily Dose (Fdamdd)
0.748
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.5168
Admet Ext Ppb Applicability#Mdpvalue
0.548302
Molecular Fractional Polar Surface Area
0.28
Admet Ext Hepatotoxic Applicability#Md
9.31735
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.008105
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.305894
Quantitative Estimate Of Drug Likeness（Qed）
0.756