ITCMDBv1
IngredientID 26634

Moracin f

C16H14O5

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Herb: 3Ingredient: 1Target: 13Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26634
Core Entity Id
32794
Source Entity Count
1
Preferred Name
Moracin f
Name En
Pubchem Id
5319889
Smiles Canonical
COC1=C(C=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O)O)OC
Molecular Formula
C16H14O5
Molecular Weight
286.2830
Inchikey
MQRQKQBOYQLFAI-UHFFFAOYSA-N
Inchi
InChI=1S/C16H14O5/c1-19-15-6-10-5-13(21-14(10)8-16(15)20-2)9-3-11(17)7-12(18)4-9/h3-8,17-18H,1-2H3
Isomeric Smiles
COC1=C(C=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O)O)OC
Cas Id
73338-85-9
Ob Score
53.8120
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
217.4600
Alogp
3.4260

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Moracin F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Moracin F
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Moracin F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Moracin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Moracin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(3,5-Dihydroxyphenyl)-5,6-dimethoxybenzofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,5-Dihydroxyphenyl)-5,6-dimethoxybenzofuran
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,5-Dihydroxyphenyl)-5,6-dimethoxybenzofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(5,6-Dimethoxy-2-benzofuranyl)-1,3-benzenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(5,6-Dimethoxy-2-benzofuranyl)-1,3-benzenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(5,6-dimethoxy-1-benzofuran-2-yl)benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(5,6-dimethoxy-1-benzofuran-2-yl)benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(5,6-dimethoxy-1-benzofuran-2-yl)benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
5-(5,6-dimethoxy-1-benzouran-2-yl)benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(5,6-dimethoxy-1-benzouran-2-yl)benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(5,6-dimethoxy-2-benzofuranyl)benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
5-(5,6-dimethoxybenzofuran-2-yl)benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
5-(5,6-dimethoxybenzofuran-2-yl)resorcinol
Role
alias
Source
TCMBank
Preferred
No
Name
73338-85-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
73338-85-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSYS5
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:174727
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174727
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3397393
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3397393
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3397393
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301237691
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301237691
Role
alias
Source
HERB_v2
Preferred
No
Name
moracin f
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-(3,5-Dihydroxyphenyl)-5,6-dimethoxybenzofuran5-(5,6-Dimethoxy-2-benzofuranyl)-1,3-benzenediol5-(5,6-dimethoxy-1-benzofuran-2-yl)benzene-1,3-diol5-(5,6-dimethoxy-1-benzouran-2-yl)benzene-1,3-diol5-(5,6-dimethoxy-2-benzofuranyl)benzene-1,3-diol5-(5,6-dimethoxybenzofuran-2-yl)benzene-1,3-diol5-(5,6-dimethoxybenzofuran-2-yl)resorcinol73338-85-9AC1NSYS5CHEBI:174727CHEMBL3397393DTXSID301237691桑叶SANG YEWhite Mulberry Leaf

Cross References

Trusted external identifiers retained for this final record.

Cas
73338-85-9
Hit
C0773
Herb
HBIN035723
Npass
NPC45131
Tcmid
14950
Tcmsp
MOL003860
Sym Map
SMIT05870SMIT16761
Tcm Id
16870248582561
Pub Chem
5319889
Tcmbank
TCMBANKIN017077TCMBANKIN053619
Etcm Ingredient
Moracin F
Itcmdb Generated
ITX-INGREDIENT-432E2E7955BAITX-INGREDIENT-DF11E27CD707

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.11827
Jx
2.07857
Jy
2.18761
Bic
0.62942
Cic
1.27404
Phi
3.48456
Sic
0.70993
Log D
3.351
Sc 0
21
Sc 1
23
Sc 2
33
Alog P
3.426
Chi 0
14.9828
Chi 1
10.1009
Chi 2
9.23723
In Ch I
InChI=1S/C16H14O5/c1-19-15-6-10-5-13(21-14(10)8-16(15)20-2)9-3-11(17)7-12(18)4-9/h3-8,17-18H,1-2H3
Mol Wt
286.283
Pmi X
92.4879
Cas Id
73338-85-9
Energy
61.72
Sc 3 C
8
Sc 3 P
44
Smiles
COC1=C(C=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O)O)OC
Zagreb
112
Chi 3 C
1.57735
Chi 3 P
7.68572
Chi V 0
11.5833
Chi V 1
6.2943
Chi V 2
4.59375
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.3471
Mol Log P
3.528200000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
76.227
Chi 3 Ch
0
Dipole X
-1.41891
Dipole Y
5.19162
Dipole Z
0.00194
Iac Mean
1.44606
In Ch Ikey
MQRQKQBOYQLFAI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
53.81253.81210753.81210736
Suppress
1
Tcm Name
桑叶
Admet Bbb
-0.235
Chi V 3 C
0.55144
Chi V 3 P
3.20954
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
0.67802
Jurs Rncg
0.19941
Jurs Rncs
10.2987
Jurs Rpcg
0.16455
Jurs Rpcs
1.1526
Jurs Rpsa
0.32197
Jurs Sasa
475.201
Jurs Tasa
322.196
Jurs Tpsa
153.005
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
81.6307
Shadow Xz
41.4659
Shadow Yz
22.4584
Shadow Nu
4.27686
Tcm Name2
SANG YE
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/5990.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
5.38203
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
19.105
Es Sum Ss O
10.483
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
9.658
Es Sum Aa Nh
0
Es Sum Aaa C
1.468
Es Sum Aas C
2.245
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
3.123
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-83.9282
Jurs Dpsa 3
65.2676
Jurs Fnsa 1
0.5883
Jurs Fnsa 2
-1.06433
Jurs Fnsa 3
-0.11776
Jurs Fpsa 1
0.41169
Jurs Fpsa 2
0.26878
Jurs Fpsa 3
0.01958
Jurs Pnsa 1
279.564
Jurs Pnsa 2
-505.768
Jurs Pnsa 3
-55.9596
Jurs Ppsa 1
195.636
Jurs Ppsa 3
9.30805
Jurs Wnsa 1
132.849
Jurs Wnsa 2
-240.341
Jurs Wnsa 3
-26.592
Jurs Wpsa 1
92.9665
Jurs Wpsa 3
4.42319
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
0.589116
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
3.05598
Shadow Xyfrac
0.67449
Shadow Xzfrac
0.83713
Shadow Yzfrac
0.79365
Strain Energy
38.73
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
14.5549
Shadow Ylength
8.31505
Shadow Zlength
3.40317
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O)O)OC
Molecular Savol
418.787
Molecule Weight
286.3
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.86701
Admet Solubility
-4.196
Canonical Smiles
COC1=C(C=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O)O)OC
Herb Alias Names
5-(5,6-dimethoxy-1-benzofuran-2-yl)benzene-1,3-diolCHEMBL3397393CHEBI:174727DTXSID30123769173338-85-92-(3,5-Dihydroxyphenyl)-5,6-dimethoxybenzofuran5-(5,6-Dimethoxy-2-benzofuranyl)-1,3-benzenediol5-(5,6-dimethoxy-1-benzouran-2-yl)benzene-1,3-diol
Minimized Energy
22.99
Molecular Weight
286.080
Molecular Volume
217.46
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
5870.0
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
-3.803
Admet Ext Hepatotoxic
2.48939
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)
0.912
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.0767
Admet Ext Ppb Applicability#Mdpvalue
0.037064
Molecular Fractional Polar Surface Area
0.251
Admet Ext Hepatotoxic Applicability#Md
13.3636
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.770