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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26641
- Core Entity Id
- 32801
- Source Entity Count
- 1
- Preferred Name
- Moracin m
- Name En
- Pubchem Id
- 185848
- Smiles Canonical
- C1=CC2=C(C=C1O)OC(=C2)C3=CC(=CC(=C3)O)O
- Molecular Formula
- C14H10O4
- Molecular Weight
- 242.2300
- Inchikey
- LHPRYOJTASOZGJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H10O4/c15-10-2-1-8-5-13(18-14(8)7-10)9-3-11(16)6-12(17)4-9/h1-7,15-17H
- Isomeric Smiles
- C1=CC2=C(C=C1O)OC(=C2)C3=CC(=CC(=C3)O)O
- Cas Id
- 56317-21-6
- Ob Score
- 54.5440
- Mol Logp
- 3.2166
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6120
- Polar Surface Area
- 73.8300
- Molecular Volume
- 173.2100
- Alogp
- 3.2170
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Moracin M
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Moracin M
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Moracin M
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Moracin M
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Moracin m
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Moracin m
Role
preferred
Source
HERB_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
1,3-benzenediol, 5-(6-hydroxy-2-benzofuranyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
5-(6-Hydroxy-benzofuran-2-yl)-benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(6-Hydroxybenzofuran-2-yl)benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(6-hydroxy-2-benzofuranyl)benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
5-(6-hydroxybenzofuran-2-yl)benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
5-(6-hydroxybenzofuran-2-yl)resorcinol
Role
alias
Source
TCMBank
Preferred
No
Name
56317-21-6
Role
alias
Source
HERB_v2
Preferred
No
Name
56317-21-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
56317-21-6
Role
alias
Source
TCMBank
Preferred
No
Name
6,3',5'-Trihydroxy-2-phenylbenzofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,3',5'-Trihydroxy-2-phenylbenzofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
AIDS-095913
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL512578
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL512578
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20204861
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20204861
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C14H10O4/c15-10-2-1-8-5-13(18-14(8)7-10)9-3-11(16)6-12(17)4-9/h1-7,15-17
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-L9FI83128D
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-L9FI83128D
Role
alias
Source
HERB_v2
Preferred
No
Name
Veraphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Veraphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
moracin m
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*1,3-benzenediol, 5-(6-hydroxy-2-benzofuranyl)-5-(6-Hydroxy-benzofuran-2-yl)-benzene-1,3-diol5-(6-Hydroxybenzofuran-2-yl)benzene-1,3-diol5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol5-(6-hydroxy-2-benzofuranyl)benzene-1,3-diol5-(6-hydroxybenzofuran-2-yl)resorcinol56317-21-66,3',5'-Trihydroxy-2-phenylbenzofuranAIDS-095913CHEMBL512578DTXSID20204861InChI=1/C14H10O4/c15-10-2-1-8-5-13(18-14(8)7-10)9-3-11(16)6-12(17)4-9/h1-7,15-17UNII-L9FI83128DVeraphenol
Cross References
Trusted external identifiers retained for this final record.
Cas
56317-21-6
Herb
HBIN035730
Npass
NPC155144
Tcmid
1495437532
Tcmsp
MOL004574
Sym Map
SMIT06467
Tcm Id
11929119302554
Pub Chem
185848
Tcmbank
TCMBANKIN043874
Etcm Ingredient
Moracin M
Itcmdb Generated
ITX-INGREDIENT-064359041A61
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.89106
Jx
2.1236
Jy
2.20698
Bic
0.60138
Cic
1.27886
Phi
2.41345
Sic
0.69331
Log D
3.141
Sc 0
18
Sc 1
20
Sc 2
29
Type
Other ingredients
Alog P
3.217
Chi 0
12.6983
Chi 1
8.61419
Chi 2
8.34739
In Ch I
InChI=1S/C14H10O4/c15-10-2-1-8-5-13(18-14(8)7-10)9-3-11(16)6-12(17)4-9/h1-7,15-17H
Mol Wt
242.23
Pmi X
64.4694
Cas Id
56317-21-6
Energy
51.03
Sc 3 C
7
Sc 3 P
37
Zagreb
98
37 Flag
37
Chi 3 C
1.53269
Chi 3 P
6.49467
Chi V 0
9.29134
Chi V 1
5.3765
Chi V 2
4.07086
C Count
14
Kappa 1
13.005
Kappa 2
5.17479
Kappa 3
2.80496
Mol Log P
3.216600000000001
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
64.995
Chi 3 Ch
0
Dipole X
1.32264
Dipole Y
-0.09785
Dipole Z
-0.00106
Iac Mean
1.43156
In Ch Ikey
LHPRYOJTASOZGJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
54.54454.544378854.544379
Suppress
0
Tcm Name
达达赫面包果
Admet Bbb
-0.346
Chi V 3 C
0.50812
Chi V 3 P
2.69071
Es Sum D O
0
Es Sum T N
0
E Adj Equ
238.874
E Adj Mag
339.763
Hba Count
1
Hbd Count
3
Iac Total
40.0837
Jurs Rasa
0.57566
Jurs Rncg
0.23437
Jurs Rncs
12.3053
Jurs Rpcg
0.21699
Jurs Rpcs
1.57229
Jurs Rpsa
0.42433
Jurs Sasa
414.106
Jurs Tasa
238.386
Jurs Tpsa
175.72
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
68.313
Shadow Xz
37.0007
Shadow Yz
20.7219
Shadow Nu
3.8816
Tcm Name2
DA DA HE MIAN BAO GUO
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2007_3d_all/14962.mol2
Reference
3090, 5038
Chi V 3 Ch
0
Dipole Mag
1.32625
Es Sum Aa N
0
Es Sum Aa O
5.562
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
28.223
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.9794
Kappa 2 Am
3.9567
Kappa 3 Am
2.03288
Num Hdonors
3
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.845
Es Sum Aa Nh
0
Es Sum Aaa C
1.387
Es Sum Aas C
1.147
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
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
-321.843
Jurs Dpsa 3
69.6851
Jurs Fnsa 1
0.88859
Jurs Fnsa 2
-1.36787
Jurs Fnsa 3
-0.161
Jurs Fpsa 1
0.1114
Jurs Fpsa 2
0.04721
Jurs Fpsa 3
0.00728
Jurs Pnsa 1
367.975
Jurs Pnsa 2
-566.441
Jurs Pnsa 3
-66.6684
Jurs Ppsa 1
46.1315
Jurs Ppsa 3
3.01668
Jurs Wnsa 1
152.38
Jurs Wnsa 2
-234.567
Jurs Wnsa 3
-27.6078
Jurs Wpsa 1
19.1033
Jurs Wpsa 3
1.24922
Num Pi Bonds
0
Tcm Name En
Dadah Artocarpus*
Admet Psa 2 D
75
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
3
Es Count Ss O
0
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
4
Num H Donors
3
Admet Alog P98
3.217
Admet Ext Ppb
-1.46621
Drug Likeness
0.612
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
16
Organic Count
18
Rad Of Gyration
3.27164
Shadow Xyfrac
0.6582
Shadow Xzfrac
0.82421
Shadow Yzfrac
0.775
Strain Energy
32.38
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
242.058
Molecular Sasa
409.165
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2005
Shadow Ylength
7.86228
Shadow Zlength
3.40078
Admet Bbb Level
2
Isomeric Smiles
C1=CC2=C(C=C1O)OC(=C2)C3=CC(=CC(=C3)O)O
Molecular Savol
366.283
Molecule Weight
242.24
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.97404
Admet Solubility
-3.476
Canonical Smiles
C1=CC2=C(C=C1O)OC(=C2)C3=CC(=CC(=C3)O)O
Herb Alias Names
56317-21-6Veraphenol5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol5-(6-Hydroxybenzofuran-2-yl)benzene-1,3-diol5-(6-Hydroxy-benzofuran-2-yl)-benzene-1,3-diolUNII-L9FI83128D6,3',5'-Trihydroxy-2-phenylbenzofuranCHEMBL512578DTXSID20204861
Minimized Energy
18.65
Molecular Weight
242.060
Molecular Volume
173.21
Molecular Weight
242.23
Num Macro Chains
0
Molecular Formula
C14H10O4
Molecular Formula
C14H10O4
Num Rotatable Bonds
1
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
139.895
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.12
Admet Ext Hepatotoxic
3.87922
Admet Unknown Alog P98
0
Molecular Surface Area
227.14
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
4
Molecular Polar Surface Area
73.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.341
Admet Ext Ppb Applicability#Md
12.2354
Fda Maximum Daily Dose (Fdamdd)
0.928
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.1102
Admet Ext Ppb Applicability#Mdpvalue
0.054218
Molecular Fractional Polar Surface Area
0.325
Admet Ext Hepatotoxic Applicability#Md
12.4024
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000234
Admet Ext Hepatotoxic Applicability#Mdpvalue
2.9e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.612