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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26631
- Core Entity Id
- 32790
- Source Entity Count
- 1
- Preferred Name
- Moracin c
- Name En
- Pubchem Id
- 155248
- Smiles Canonical
- CC(=CCC1=C(C=C(C=C1O)C2=CC3=C(O2)C=C(C=C3)O)O)C
- Molecular Formula
- C19H18O4
- Molecular Weight
- 310.3490
- Inchikey
- ZTGHWUWBQNCCOH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H18O4/c1-11(2)3-6-15-16(21)7-13(8-17(15)22)18-9-12-4-5-14(20)10-19(12)23-18/h3-5,7-10,20-22H,6H2,1-2H3
- Isomeric Smiles
- CC(=CCC1=C(C=C(C=C1O)C2=CC3=C(O2)C=C(C=C3)O)O)C
- Cas Id
- 69120-06-5
- Ob Score
- 82.1315
- Mol Logp
- 4.7253
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6120
- Polar Surface Area
- 73.8300
- Molecular Volume
- 241.4700
- Alogp
- 5.0730
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Moracin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Moracin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Moracin C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Moracin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Moracin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,3-Benzenediol, 5-(6-hydroxy-2-benzofuranyl)-2-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzenediol, 5-(6-hydroxy-2-benzofuranyl)-2-(3-methyl-2-butenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Benzenediol, 5-(6-hydroxy-2-benzofuranyl)-2-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Benzenediol, 5-(6-hydroxy-2-benzofuranyl)-2-(3-methyl-2-butenyl)- (9CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzenediol, 5-(6-hydroxy-2-benzofuranyl)-2-(3-methyl-2-butenyl)- (9CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,5-Dihydroxy-4-prenylphenyl)-6-hydroxybenzofuran
Role
alias
Source
TCMBank
Preferred
No
Name
5-(6-Hydroxy-2-benzofuranyl)-2-(3-methyl-2-buten-1-yl)-1,3-benzenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(6-Hydroxy-2-benzofuranyl)-2-(3-methyl-2-buten-1-yl)-1,3-benzenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(6-Hydroxy-2-benzofuranyl)-2-(3-methyl-2-butenyl)-1,3-benzenediol, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
5-(6-Hydroxybenzofuran-2-yl)-2-(3-methyl-2-butenyl)-1,3-benzenediol
Role
alias
Source
TCMBank
Preferred
No
Name
5-(6-Hydroxybenzofuran-2-yl)-2-(3-methyl-2-butenyl)-1,3-benzenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(6-Hydroxybenzofuran-2-yl)-2-(3-methyl-2-butenyl)-1,3-benzenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
5-(6-hydroxy-2-benzofuranyl)-2-(3-methylbut-2-enyl)benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
5-(6-hydroxybenzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
5-(6-hydroxybenzofuran-2-yl)-2-(3-methylbut-2-enyl)resorcinol
Role
alias
Source
TCMBank
Preferred
No
Name
69120-06-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
69120-06-5
Role
alias
Source
TCMBank
Preferred
No
Name
69120-06-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L4DWG
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS095914
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948816
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50381284
Role
alias
Source
TCMBank
Preferred
No
Name
BG01022795
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2018876
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2018876
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2018876
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK5C9095
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70219182
Role
alias
Source
TCMBank
Preferred
No
Name
MORACIN-C
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-035-706-137
Role
alias
Source
TCMBank
Preferred
No
Name
MoracinC
Role
alias
Source
HERB_v2
Preferred
No
Name
MoracinC
Role
alias
Source
itcmdb_public
Preferred
No
Name
TGZ4GH2N64
Role
alias
Source
HERB_v2
Preferred
No
Name
TGZ4GH2N64
Role
alias
Source
itcmdb_public
Preferred
No
Name
W2020
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC5158948
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.
1,3-Benzenediol, 5-(6-hydroxy-2-benzofuranyl)-2-(3-methyl-2-butenyl)-1,3-Benzenediol, 5-(6-hydroxy-2-benzofuranyl)-2-(3-methyl-2-butenyl)- (9CI)2-(3,5-Dihydroxy-4-prenylphenyl)-6-hydroxybenzofuran5-(6-Hydroxy-2-benzofuranyl)-2-(3-methyl-2-buten-1-yl)-1,3-benzenediol5-(6-Hydroxy-2-benzofuranyl)-2-(3-methyl-2-butenyl)-1,3-benzenediol, 9CI5-(6-Hydroxybenzofuran-2-yl)-2-(3-methyl-2-butenyl)-1,3-benzenediol5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol5-(6-hydroxy-2-benzofuranyl)-2-(3-methylbut-2-enyl)benzene-1,3-diol5-(6-hydroxybenzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol5-(6-hydroxybenzofuran-2-yl)-2-(3-methylbut-2-enyl)resorcinol69120-06-5AC1L4DWGAIDS095914AKOS032948816BDBM50381284BG01022795CHEMBL2018876CTK5C9095DTXSID70219182MORACIN-CMolPort-035-706-137MoracinCTGZ4GH2N64W2020ZINC5158948桑叶SANG YEWhite Mulberry Leaf
Cross References
Trusted external identifiers retained for this final record.
Cas
69120-06-5
Herb
HBIN035720
Npass
NPC167576
Tcmid
14947
Tcmsp
MOL003857
Sym Map
SMIT05867SMIT16758
Tcm Id
16869203882564
Pub Chem
155248
Tcmbank
TCMBANKIN026388TCMBANKIN053618
Etcm Ingredient
Moracin C
Itcmdb Generated
ITX-INGREDIENT-73B17FC55328ITX-INGREDIENT-7F0311A8BB1D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.46423
Jx
1.98493
Jy
2.05063
Bic
0.68093
Cic
1.05932
Phi
4.04611
Sic
0.76582
Log D
5.071
Sc 0
23
Sc 1
25
Sc 2
36
Alog P
5.073
Chi 0
16.5601
Chi 1
10.9356
Chi 2
10.491
In Ch I
InChI=1S/C19H18O4/c1-11(2)3-6-15-16(21)7-13(8-17(15)22)18-9-12-4-5-14(20)10-19(12)23-18/h3-5,7-10,20-22H,6H2,1-2H3
Mol Wt
310.349
Pmi X
75.6959
Cas Id
69120-06-5
Energy
54.98
Sc 3 C
9
Sc 3 P
46
Smiles
CC(=CCC1=C(C=C(C=C1O)C2=CC3=C(O2)C=C(C=C3)O)O)C
Zagreb
122
Chi 3 C
1.97107
Chi 3 P
8.16792
Chi V 0
12.9984
Chi V 1
7.34963
Chi V 2
5.81142
Kappa 1
17.8112
Kappa 2
7.48611
Kappa 3
4.15879
Mol Log P
4.725300000000005
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
89.237
Chi 3 Ch
0
Dipole X
3.41691
Dipole Y
1.9792
Dipole Z
-0.00001
Iac Mean
1.36317
In Ch Ikey
ZTGHWUWBQNCCOH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
82.13154682.1315464182.132
Suppress
1
Tcm Name
桑叶
Admet Bbb
0.227
Chi V 3 C
0.86521
Chi V 3 P
3.70543
Es Sum D O
0
Es Sum T N
0
E Adj Equ
322.128
E Adj Mag
444.235
Hba Count
1
Hbd Count
3
Iac Total
55.8903
Jurs Rasa
0.70781
Jurs Rncg
0.20153
Jurs Rncs
10.5807
Jurs Rpcg
0.20585
Jurs Rpcs
1.4916
Jurs Rpsa
0.29218
Jurs Sasa
520.717
Jurs Tasa
368.569
Jurs Tpsa
152.148
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
91.0894
Shadow Xz
50.7776
Shadow Yz
21.0227
Shadow Nu
5.22124
Tcm Name2
SANG YE
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/5987.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
3.94873
Es Sum Aa N
0
Es Sum Aa O
5.688
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
29.881
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.494
Kappa 2 Am
6.00625
Kappa 3 Am
3.1938
Num Hdonors
3
Num Chains
6
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
9.816
Es Sum Aa Nh
0
Es Sum Aaa C
1.387
Es Sum Aas C
1.771
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.942
Es Sum Dss C
1.115
Es Sum S Ch3
3.929
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-420.242
Jurs Dpsa 3
67.9486
Jurs Fnsa 1
0.90352
Jurs Fnsa 2
-1.61755
Jurs Fnsa 3
-0.12462
Jurs Fpsa 1
0.09647
Jurs Fpsa 2
0.0431
Jurs Fpsa 3
0.00587
Jurs Pnsa 1
470.479
Jurs Pnsa 2
-842.28
Jurs Pnsa 3
-64.8898
Jurs Ppsa 1
50.2375
Jurs Ppsa 3
3.0588
Jurs Wnsa 1
244.986
Jurs Wnsa 2
-438.589
Jurs Wnsa 3
-33.7892
Jurs Wpsa 1
26.1595
Jurs Wpsa 3
1.59276
Num Pi Bonds
0
Tcm Name En
White Mulberry Leaf
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
0.466
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
5.074
Admet Ext Ppb
2.85789
Drug Likeness
0.612
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
1
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
4
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
16
Organic Count
23
Rad Of Gyration
4.22788
Shadow Xyfrac
0.64775
Shadow Xzfrac
0.84082
Shadow Yzfrac
0.78055
Strain Energy
34.9
Es Count Ss Ch2
1
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
310.121
Molecular Sasa
513.783
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.757
Shadow Ylength
7.91932
Shadow Zlength
3.40091
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC1=C(C=C(C=C1O)C2=CC3=C(O2)C=C(C=C3)O)O)C
Molecular Savol
454.479
Molecule Weight
310.37
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.08357
Admet Solubility
-5.045
Canonical Smiles
CC(=CCC1=C(C=C(C=C1O)C2=CC3=C(O2)C=C(C=C3)O)O)C
Herb Alias Names
69120-06-55-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diolTGZ4GH2N64CHEMBL20188765-(6-Hydroxybenzofuran-2-yl)-2-(3-methyl-2-butenyl)-1,3-benzenediol1,3-Benzenediol, 5-(6-hydroxy-2-benzofuranyl)-2-(3-methyl-2-butenyl)-5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol1,3-Benzenediol, 5-(6-hydroxy-2-benzofuranyl)-2-(3-methyl-2-butenyl)- (9CI)5-(6-Hydroxy-2-benzofuranyl)-2-(3-methyl-2-buten-1-yl)-1,3-benzenediolMoracinC
Minimized Energy
20.08
Molecular Weight
310.120
Molecular Volume
241.47
Molecular Weight
310.34
Num Macro Chains
0
Molecular Formula
C19H18O4
Molecular Formula
C19H18O4
Molecular Formula
C19H18O4
Num Rotatable Bonds
3
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5867.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
139.895
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.762
Admet Ext Hepatotoxic
3.97938
Admet Unknown Alog P98
0
Molecular Surface Area
318.3
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
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
0.272
Admet Ext Ppb Applicability#Md
12.9073
Fda Maximum Daily Dose (Fdamdd)
0.843
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.1478
Admet Ext Ppb Applicability#Mdpvalue
0.007662
Molecular Fractional Polar Surface Area
0.231
Admet Ext Hepatotoxic Applicability#Md
15.5625
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.612