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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27871
- Core Entity Id
- 34164
- Source Entity Count
- 1
- Preferred Name
- Norartocarpetin
- Name En
- Pubchem Id
- 5481970
- Smiles Canonical
- C1=CC(=C(C=C1O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
- Molecular Formula
- C15H10O6
- Molecular Weight
- 286.2390
- Inchikey
- ZSYPIPFQOQGYHH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O6/c16-7-1-2-9(10(18)3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-6,16-19H
- Isomeric Smiles
- C1=CC(=C(C=C1O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
- Cas Id
- 520-30-9
- Ob Score
- 54.9326
- Mol Logp
- 2.2824
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5460
- Polar Surface Area
- 107.2200
- Molecular Volume
- 198.9300
- Alogp
- 2.1680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Norartocarpetin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Norartocarpetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Norartocarpetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Norartocarpetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Norartocarpetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
norartocarpetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
达达赫面包果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA DA HE MIAN BAO GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dadah Artocarpus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(2,4-Dihydroxy-phenyl)-5,7-dihydroxy-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-Dihydroxy-phenyl)-5,7-dihydroxy-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,4-Dihydroxy-phenyl)-5,7-dihydroxy-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
520-30-9
Role
alias
Source
HERB_v2
Preferred
No
Name
520-30-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
520-30-9
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS095981
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL463145
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463145
Role
alias
Source
itcmdb_public
Preferred
No
Name
L2Y5RSY4BM
Role
alias
Source
HERB_v2
Preferred
No
Name
L2Y5RSY4BM
Role
alias
Source
itcmdb_public
Preferred
No
Name
Norartocarpetin, 5
Role
alias
Source
HERB_v2
Preferred
No
Name
Norartocarpetin, 5
Role
alias
Source
itcmdb_public
Preferred
No
Name
norartocarpetin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
达达赫面包果DA DA HE MIAN BAO GUODadah Artocarpus*2-(2,4-Dihydroxy-phenyl)-5,7-dihydroxy-1-benzopyran-4-one2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-chromenone2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-chromone2-(2,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-520-30-9AIDS095981CHEMBL463145L2Y5RSY4BMNorartocarpetin, 5
Cross References
Trusted external identifiers retained for this final record.
Cas
520-30-9
Herb
HBIN037293
Npass
NPC274121
Tcmid
15705
Tcmsp
MOL006630
Sym Map
SMIT08215
Tcm Id
108881335213353
Pub Chem
5481970
Tcmbank
TCMBANKIN039337
Etcm Ingredient
norartocarpetin
Itcmdb Generated
ITX-INGREDIENT-7BA26FAC8F4D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.49922
Jx
2.02987
Jy
2.12877
Bic
0.70631
Cic
0.89308
Phi
3.16908
Sic
0.79667
Log D
1.531
Sc 0
21
Sc 1
23
Sc 2
34
Type
Other ingredients
Alog P
2.168
Chi 0
15.1459
Chi 1
9.95239
Chi 2
9.65941
In Ch I
InChI=1S/C15H10O6/c16-7-1-2-9(10(18)3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-6,16-19H
Mol Wt
286.239
Pmi X
111.293
Cas Id
520-30-9
Energy
32.26
Sc 3 C
9
Sc 3 P
45
Zagreb
114
37 Flag
37
Chi 3 C
1.86498
Chi 3 P
7.72111
Chi V 0
10.5695
Chi V 1
5.97688
Chi V 2
4.51438
C Count
15
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
3.2
Mol Log P
2.282400000000002
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
73.822
Chi 3 Ch
0
Dipole X
1.0118
Dipole Y
2.04362
Dipole Z
-1e-05
Iac Mean
1.49186
In Ch Ikey
ZSYPIPFQOQGYHH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
54.9325854.932580454.933
Suppress
0
Tcm Name
达达赫面包果
Chi V 3 C
0.58961
Chi V 3 P
3.04139
Es Sum D O
12.05
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
2
Hbd Count
4
Iac Total
46.2477
Jurs Rasa
0.48447
Jurs Rncg
0.17021
Jurs Rncs
8.9003
Jurs Rpcg
0.22852
Jurs Rpcs
1.711
Jurs Rpsa
0.51552
Jurs Sasa
445.19
Jurs Tasa
215.683
Jurs Tpsa
229.507
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
78.2532
Shadow Xz
38.9694
Shadow Yz
23.1641
Shadow Nu
4.08371
Tcm Name2
DA DA HE MIAN BAO GUO
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2007_3d_all/15714.mol2
Reference
1521, 5038
Chi V 3 Ch
0
Dipole Mag
2.28038
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
38.193
Es Sum Ss O
5.449
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6247
Kappa 2 Am
4.88456
Kappa 3 Am
2.37648
Num Hdonors
4
Num Chains
6
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
6.059
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.904
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.116
Es Sum Dss C
-0.467
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-294.961
Jurs Dpsa 3
87.9024
Jurs Fnsa 1
0.83127
Jurs Fnsa 2
-1.76212
Jurs Fnsa 3
-0.18379
Jurs Fpsa 1
0.16872
Jurs Fpsa 2
0.14271
Jurs Fpsa 3
0.01366
Jurs Pnsa 1
370.075
Jurs Pnsa 2
-784.476
Jurs Pnsa 3
-81.8188
Jurs Ppsa 1
75.1146
Jurs Ppsa 3
6.08356
Jurs Wnsa 1
164.754
Jurs Wnsa 2
-349.241
Jurs Wnsa 3
-36.4249
Jurs Wpsa 1
33.4403
Jurs Wpsa 3
2.70834
Num Pi Bonds
0
Tcm Name En
Dadah Artocarpus*
Admet Psa 2 D
109.492
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
4
Es Count Ss O
1
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
6
Num H Donors
4
Admet Alog P98
2.168
Admet Ext Ppb
-0.4669
Drug Likeness
0.546
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
1
Es Count Dss C
2
Es Count S Ch3
0
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
6
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.34596
Shadow Xyfrac
0.64967
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.78535
Strain Energy
32.69
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
286.048
Molecular Sasa
443.047
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8854
Shadow Ylength
8.67456
Shadow Zlength
3.40018
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Molecular Savol
397.894
Molecule Weight
286.25
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.75801
Admet Solubility
-2.849
Canonical Smiles
C1=CC(=C(C=C1O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Herb Alias Names
520-30-92-(2,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-oneL2Y5RSY4BMCHEMBL4631454H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one2-(2,4-Dihydroxy-phenyl)-5,7-dihydroxy-1-benzopyran-4-one2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-oneNorartocarpetin, 5
Minimized Energy
-0.43
Molecular Weight
286.050
Molecular Volume
198.93
Molecular Weight
286.236
Num Macro Chains
0
Molecular Formula
C15H10O6
Molecular Formula
C15H10O6
Num Rotatable Bonds
1
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
1
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.845
Admet Ext Hepatotoxic
2.04876
Admet Unknown Alog P98
0
Molecular Surface Area
257.83
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.432
Admet Ext Ppb Applicability#Md
11.3257
Fda Maximum Daily Dose (Fdamdd)
0.709
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.42243
Admet Ext Ppb Applicability#Mdpvalue
0.324079
Molecular Fractional Polar Surface Area
0.415
Admet Ext Hepatotoxic Applicability#Md
8.58253
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.61771
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.66647
Quantitative Estimate Of Drug Likeness（Qed）
0.546