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Herb: 2Ingredient: 1Target: 10Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26630
- Core Entity Id
- 32789
- Source Entity Count
- 1
- Preferred Name
- Moracin b
- Name En
- Pubchem Id
- 5319887
- Smiles Canonical
- COC1=CC(=CC(=C1)O)C2=CC3=CC(=C(C=C3O2)OC)O
- Molecular Formula
- C16H14O5
- Molecular Weight
- 286.2830
- Inchikey
- GOUSNRMGQRTROZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H14O5/c1-19-12-4-9(3-11(17)7-12)14-6-10-5-13(18)16(20-2)8-15(10)21-14/h3-8,17-18H,1-2H3
- Isomeric Smiles
- COC1=CC(=CC(=C1)O)C2=CC3=CC(=C(C=C3O2)OC)O
- Cas Id
- 67259-16-9
- Ob Score
- 55.8509
- Mol Logp
- 3.5282
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7700
- Polar Surface Area
- 72.0600
- Molecular Volume
- 216.4300
- Alogp
- 3.4260
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Moracin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Moracin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Moracin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Moracin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Moracin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(3-Hydroxy-5-methoxyphenyl)-6-methoxy-5-benzofuranol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3-Hydroxy-5-methoxyphenyl)-6-methoxy-5-benzofuranol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3-Hydroxy-5-methoxyphenyl)-6-methoxy-5-benzofuranol
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3-hydroxy-5-methoxy-phenyl)-6-methoxy-benzofuran-5-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3-hydroxy-5-methoxyphenyl)-6-methoxy-1-benzofuran-5-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3-hydroxy-5-methoxyphenyl)-6-methoxy-1-benzofuran-5-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3-hydroxy-5-methoxyphenyl)-6-methoxy-1-benzofuran-5-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3-hydroxy-5-methoxyphenyl)-6-methoxy-1-benzouran-5-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3-hydroxy-5-methoxyphenyl)-6-methoxy-1-benzouran-5-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3-hydroxy-5-methoxyphenyl)-6-methoxybenzofuran-5-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3-hydroxy-5-methoxyphenyl)-6-methoxybenzofuran-5-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
67259-16-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
67259-16-9
Role
alias
Source
TCMBank
Preferred
No
Name
67259-16-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSYRZ
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:174723
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174723
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3397310
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3397310
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3397310
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001210294
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001210294
Role
alias
Source
HERB_v2
Preferred
No
Name
moracin b
Role
alias
Source
TCMBank
Preferred
No
Name
桑叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SANG YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Mulberry Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(3-Hydroxy-5-methoxyphenyl)-6-methoxy-5-benzofuranol2-(3-hydroxy-5-methoxy-phenyl)-6-methoxy-benzofuran-5-ol2-(3-hydroxy-5-methoxyphenyl)-6-methoxy-1-benzofuran-5-ol2-(3-hydroxy-5-methoxyphenyl)-6-methoxy-1-benzouran-5-ol2-(3-hydroxy-5-methoxyphenyl)-6-methoxybenzofuran-5-ol67259-16-9AC1NSYRZCHEBI:174723CHEMBL3397310DTXSID001210294桑叶SANG YEWhite Mulberry Leaf
Cross References
Trusted external identifiers retained for this final record.
Cas
67259-16-9
Herb
HBIN035719
Npass
NPC196879
Tcmid
14946
Tcmsp
MOL003856
Sym Map
SMIT05866SMIT16757
Tcm Id
233582565
Pub Chem
5319887
Tcmbank
TCMBANKIN024965TCMBANKIN053617
Etcm Ingredient
Moracin B
Itcmdb Generated
ITX-INGREDIENT-25E8770EC347ITX-INGREDIENT-5CC46AE38009
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.30875
Jx
2.06484
Jy
2.17222
Bic
0.66786
Cic
1.08356
Phi
3.48456
Sic
0.7533
Log D
3.337
Sc 0
21
Sc 1
23
Sc 2
33
Alog P
3.426
Chi 0
14.9828
Chi 1
10.1009
Chi 2
9.21529
In Ch I
InChI=1S/C16H14O5/c1-19-12-4-9(3-11(17)7-12)14-6-10-5-13(18)16(20-2)8-15(10)21-14/h3-8,17-18H,1-2H3
Mol Wt
286.283
Pmi X
95.9706
Cas Id
67259-16-9
Energy
51.58
Sc 3 C
8
Sc 3 P
44
Smiles
COC1=CC(=CC(=C1)O)C2=CC3=CC(=C(C=C3O2)OC)O
Zagreb
112
Chi 3 C
1.56183
Chi 3 P
7.80773
Chi V 0
11.5833
Chi V 1
6.2943
Chi V 2
4.59224
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.3471
Mol Log P
3.528200000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
76.227
Chi 3 Ch
0
Dipole X
0.87467
Dipole Y
1.45548
Dipole Z
0.00037
Iac Mean
1.44606
In Ch Ikey
GOUSNRMGQRTROZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
55.85087755.8508773855.851
Suppress
1
Tcm Name
桑叶
Admet Bbb
-0.235
Chi V 3 C
0.55057
Chi V 3 P
3.22931
Es Sum D O
0
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
50.6123
Jurs Rasa
0.66438
Jurs Rncg
0.19944
Jurs Rncs
10.3855
Jurs Rpcg
0.16424
Jurs Rpcs
1.19006
Jurs Rpsa
0.33561
Jurs Sasa
476.959
Jurs Tasa
316.882
Jurs Tpsa
160.076
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
81.3358
Shadow Xz
41.2561
Shadow Yz
22.705
Shadow Nu
4.27258
Tcm Name2
SANG YE
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/5986.mol2
Reference
661, 658
Chi V 3 Ch
0
Dipole Mag
1.69808
Es Sum Aa N
0
Es Sum Aa O
5.748
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
19.493
Es Sum Ss O
10.178
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.7871
Kappa 2 Am
5.30755
Kappa 3 Am
2.55007
Num Hdonors
2
Num Chains
5
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
9.824
Es Sum Aa Nh
0
Es Sum Aaa C
1.326
Es Sum Aas C
2.257
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
3.004
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-76.5083
Jurs Dpsa 3
67.6998
Jurs Fnsa 1
0.5802
Jurs Fnsa 2
-1.04953
Jurs Fnsa 3
-0.12217
Jurs Fpsa 1
0.41979
Jurs Fpsa 2
0.27391
Jurs Fpsa 3
0.01977
Jurs Pnsa 1
276.734
Jurs Pnsa 2
-500.581
Jurs Pnsa 3
-58.2678
Jurs Ppsa 1
200.225
Jurs Ppsa 3
9.432
Jurs Wnsa 1
131.99
Jurs Wnsa 2
-238.757
Jurs Wnsa 3
-27.7913
Jurs Wpsa 1
95.4992
Jurs Wpsa 3
4.49867
Num Pi Bonds
0
Tcm Name En
White Mulberry Leaf
Admet Psa 2 D
72.045
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
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
3.426
Admet Ext Ppb
0.190015
Drug Likeness
0.77
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
6
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
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
14
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
3.09716
Shadow Xyfrac
0.66294
Shadow Xzfrac
0.83485
Shadow Yzfrac
0.79069
Strain Energy
33.66
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
286.084
Molecular Sasa
471.901
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5306
Shadow Ylength
8.4434
Shadow Zlength
3.40089
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=CC(=C1)O)C2=CC3=CC(=C(C=C3O2)OC)O
Molecular Savol
418.787
Molecule Weight
286.3
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.11644
Admet Solubility
-4.158
Canonical Smiles
COC1=CC(=CC(=C1)O)C2=CC3=CC(=C(C=C3O2)OC)O
Herb Alias Names
67259-16-92-(3-hydroxy-5-methoxyphenyl)-6-methoxybenzofuran-5-ol2-(3-Hydroxy-5-methoxyphenyl)-6-methoxy-5-benzofuranolCHEMBL3397310CHEBI:1747232-(3-hydroxy-5-methoxyphenyl)-6-methoxy-1-benzofuran-5-olDTXSID0012102942-(3-hydroxy-5-methoxyphenyl)-6-methoxy-1-benzouran-5-ol
Minimized Energy
17.92
Molecular Weight
286.080
Molecular Volume
216.43
Molecular Weight
286.28
Num Macro Chains
0
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
Num Rotatable Bonds
3
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5866.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
116.455
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.761
Admet Ext Hepatotoxic
2.80436
Admet Unknown Alog P98
0
Molecular Surface Area
286.57
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
72.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.246
Admet Ext Ppb Applicability#Md
12.3818
Fda Maximum Daily Dose (Fdamdd)
0.925
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.2182
Admet Ext Ppb Applicability#Mdpvalue
0.037065
Molecular Fractional Polar Surface Area
0.251
Admet Ext Hepatotoxic Applicability#Md
15.3095
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.770