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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25717
- Core Entity Id
- 31781
- Source Entity Count
- 1
- Preferred Name
- Matteucin
- Name En
- Pubchem Id
- 157103
- Smiles Canonical
- CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=CC=C3O)C)O
- Molecular Formula
- C17H16O5
- Molecular Weight
- 300.3100
- Inchikey
- WOGYXYDORXIAGE-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1
- Isomeric Smiles
- CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=CC=C3O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1267
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7530
- Polar Surface Area
- 86.9900
- Molecular Volume
- 239.0700
- Alogp
- 3.3460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Matteucin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Matteucin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Matteucin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
matteucin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2'-hydroxydemethoxymatteucinol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2'-hydroxydemethoxymatteucinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',4,5-trihydroxy-6,8-dimethylflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
2',4,5-trihydroxy-6,8-dimethylflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
77744-53-7
Role
alias
Source
HERB_v2
Preferred
No
Name
77744-53-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50278271
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50278271
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67371
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67371
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1802147
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1802147
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60228364
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60228364
Role
alias
Source
itcmdb_public
Preferred
No
Name
东方荚果蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DONG FANG JIA GUO JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oriental Ostrich Fern
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2'-hydroxydemethoxymatteucinol(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one2',4,5-trihydroxy-6,8-dimethylflavanone4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-, (2S)-77744-53-7BDBM50278271CHEBI:67371CHEMBL1802147DTXSID60228364东方荚果蕨DONG FANG JIA GUO JUEOriental Ostrich Fern
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034561
Npass
NPC40833
Tcmid
13602
Pub Chem
157103
Tcmbank
TCMBANKIN030625TCMBANKIN051373
Etcm Ingredient
Matteucin
Itcmdb Generated
ITX-INGREDIENT-C34167F32295ITX-INGREDIENT-63EB9C6DB357
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.29535
Jx
2.07736
Jy
2.165
Bic
0.66516
Cic
1.16407
Phi
3.58037
Sic
0.73896
Log D
3.345
Sc 0
22
Sc 1
24
Sc 2
36
Alog P
3.346
Chi 0
16.0161
Chi 1
10.4136
Chi 2
9.81203
In Ch I
InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1
Mol Wt
300.31
Pmi X
129.013
Energy
40.47
Sc 3 C
10
Sc 3 P
51
Smiles
CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=CC=C3O)C)O
Zagreb
120
Chi 3 C
1.79114
Chi 3 P
8.95472
Chi V 0
12.252
Chi V 1
6.94259
Chi V 2
5.44394
Kappa 1
16.8438
Kappa 2
6.48148
Kappa 3
2.92195
Mol Log P
3.126740000000001
Sc 3 Ch
0
Alog P Mr
80.511
Chi 3 Ch
0
Dipole X
-0.43288
Dipole Y
-0.36329
Dipole Z
0.02105
Iac Mean
1.42959
In Ch Ikey
WOGYXYDORXIAGE-ZDUSSCGKSA-N
Is Chiral
0
Tcm Name
东方荚果蕨
Admet Bbb
-0.523
Chi V 3 C
0.77871
Chi V 3 P
4.06344
Es Sum D O
12.413
Es Sum T N
0
E Adj Equ
313.093
E Adj Mag
444.235
Hba Count
2
Hbd Count
3
Iac Total
54.3247
Jurs Rasa
0.6713
Jurs Rncg
0.18149
Jurs Rncs
7.11748
Jurs Rpcg
0.22235
Jurs Rpcs
1.55743
Jurs Rpsa
0.32869
Jurs Sasa
464.842
Jurs Tasa
312.052
Jurs Tpsa
152.79
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
84.217
Shadow Xz
42.9541
Shadow Yz
27.8417
Shadow Nu
3.42222
Tcm Name2
DONG FANG JIA GUO JUE
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/5238.mol2
Reference
1253
Chi V 3 Ch
0
Dipole Mag
0.5655
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
30.089
Es Sum Ss O
5.815
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.8694
Kappa 2 Am
5.29734
Kappa 3 Am
2.27925
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
6.635
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.126
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.28
Es Sum S Ch3
3.168
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-297.706
Jurs Dpsa 3
68.4049
Jurs Fnsa 1
0.82022
Jurs Fnsa 2
-1.62933
Jurs Fnsa 3
-0.13454
Jurs Fpsa 1
0.17977
Jurs Fpsa 2
0.13796
Jurs Fpsa 3
0.01262
Jurs Pnsa 1
381.274
Jurs Pnsa 2
-757.381
Jurs Pnsa 3
-62.5378
Jurs Ppsa 1
83.5681
Jurs Ppsa 3
5.86706
Jurs Wnsa 1
177.232
Jurs Wnsa 2
-352.063
Jurs Wnsa 3
-29.0702
Jurs Wpsa 1
38.846
Jurs Wpsa 3
2.72726
Num Pi Bonds
0
Tcm Name En
Oriental Ostrich Fern
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
0.015
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.652
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
3.346
Admet Ext Ppb
2.14758
Drug Likeness
0.753
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
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
5
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
2.69425
Shadow Xyfrac
0.65015
Shadow Xzfrac
0.75578
Shadow Yzfrac
0.73556
Strain Energy
36.34
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
300.1
Molecular Sasa
476.706
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9463
Shadow Ylength
9.28808
Shadow Zlength
4.0752
Admet Bbb Level
3
Isomeric Smiles
CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=CC=C3O)C)O
Molecular Savol
421.889
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.07312
Admet Solubility
-3.899
Canonical Smiles
CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=CC=C3O)C)O
Herb Alias Names
77744-53-74H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-, (2S)-CHEBI:67371(2S)-2'-hydroxydemethoxymatteucinolCHEMBL1802147(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-oneDTXSID60228364BDBM50278271(2S)-2''''-Hydroxydemethoxymatteucinol2',4,5-trihydroxy-6,8-dimethylflavanone
Minimized Energy
4.13
Molecular Weight
300.100
Molecular Volume
239.07
Molecular Weight
300.3 g/mol
Num Macro Chains
0
Molecular Formula
C17H16O5
Molecular Formula
C17H16O5
Molecular Formula
C17H16O5
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.701
Admet Ext Hepatotoxic
0.292662
Admet Unknown Alog P98
0
Molecular Surface Area
293.45
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
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
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.327
Admet Ext Ppb Applicability#Md
12.0662
Fda Maximum Daily Dose (Fdamdd)
0.664
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.1573
Admet Ext Ppb Applicability#Mdpvalue
0.081504
Molecular Fractional Polar Surface Area
0.296
Admet Ext Hepatotoxic Applicability#Md
11.7999
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000209
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00036
Quantitative Estimate Of Drug Likeness（Qed）
0.753