Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Reference: 1Target: 1Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25330
- Core Entity Id
- 31347
- Source Entity Count
- 1
- Preferred Name
- Maclurin
- Name En
- Pubchem Id
- 68213
- Smiles Canonical
- O=C(c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O
- Molecular Formula
- C13H10O6
- Molecular Weight
- 262.2170
- Inchikey
- XNWPXDGRBWJIES-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H
- Isomeric Smiles
- C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4456
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4130
- Polar Surface Area
- 118.2200
- Molecular Volume
- 183.1600
- Alogp
- 2.0240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Maclurin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Maclurin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Maclurin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Maclurin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Maclurin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
假红树;桑叶;倒捻子;桑枝;藤黄;山竹子;黄颜木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA HONG SHU;SANG YE;Acacia sp;DAO NIAN ZI;SANG ZHI;SHAN ZHU ZI;HUANG YAN MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Mangrove;White Mulberry;Mangosteen;White Mulberry Branch;Gamboge Tree Resin;Manyflower Garcinia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,3',4,4',6-Pentahydroxybenzophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3',4,4',6-Pentahydroxybenzophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
519-34-6
Role
alias
Source
HERB_v2
Preferred
No
Name
519-34-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kino-yellow
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kino-yellow
Role
alias
Source
HERB_v2
Preferred
No
Name
Laguncurin
Role
alias
Source
HERB_v2
Preferred
No
Name
Laguncurin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Macurin
Role
alias
Source
HERB_v2
Preferred
No
Name
Macurin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Maklurin
Role
alias
Source
HERB_v2
Preferred
No
Name
Maklurin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Morintannic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Morintannic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Moritannic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Moritannic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Patent Fustin
Role
alias
Source
HERB_v2
Preferred
No
Name
Patent Fustin
Role
alias
Source
itcmdb_public
Preferred
No
Name
2, 3', 4, 4', 6-Pentahydroxybenzophenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2, 3', 4, 4', 6-pentahydroxybenzophenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3',4,4',6-pentahydroxybenzophenone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
假红树;桑叶;倒捻子;桑枝;藤黄;山竹子;黄颜木JIA HONG SHU;SANG YE;Acacia sp;DAO NIAN ZI;SANG ZHI;SHAN ZHU ZI;HUANG YAN MUWhite Mangrove;White Mulberry;Mangosteen;White Mulberry Branch;Gamboge Tree Resin;Manyflower Garcinia2,3',4,4',6-Pentahydroxybenzophenone519-34-6Kino-yellowLaguncurinMacurinMaklurinMorintannic acidMoritannic acidPatent Fustin2, 3', 4, 4', 6-Pentahydroxybenzophenone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034101HBIN003848
Npass
NPC135801
Tcmid
1328924940
Sym Map
SMIT16390SMIT18736SMIT19589
Tcm Id
26239046
Pub Chem
68213
Tcmbank
TCMBANKIN053336TCMBANKIN058110
Etcm Ingredient
Maclurin
Itcmdb Generated
ITX-INGREDIENT-A7F1F8B896F8ITX-INGREDIENT-D7A5EDCF6479
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.86032
Jx
2.44556
Jy
2.55541
Bic
0.60155
Cic
1.3876
Phi
3.43034
Sic
0.67334
Log D
1.919
Sc 0
19
Sc 1
20
Sc 2
29
Type
Other ingredients
Alog P
2.024
Chi 0
14.1543
Chi 1
8.89675
Chi 2
8.49531
In Ch I
InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H
Mol Wt
262.217
Pmi X
91.1362
Energy
38.32
Sc 3 C
8
Sc 3 P
37
Smiles
O([H])c1c([H])c([H])c(C(=O)c2c(O[H])c([H])c(O[H])c([H])c2O[H])c([H])c1O[H]
Zagreb
98
Chi 3 C
1.70171
Chi 3 P
6.85186
Chi V 0
9.53106
Chi V 1
5.21489
Chi V 2
3.89163
Kappa 1
15.39
Kappa 2
6.18549
Kappa 3
3.36596
Mol Log P
1.445600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
65.104
Chi 3 Ch
0
Dipole X
-1.90296
Dipole Y
-1.42926
Dipole Z
-0.00005
Iac Mean
1.51885
In Ch Ikey
XNWPXDGRBWJIES-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
假红树;桑叶;倒捻子;桑枝;藤黄;山竹子;黄颜木
Chi V 3 C
0.52959
Chi V 3 P
2.54614
Es Sum D O
12.068
Es Sum T N
0
E Adj Equ
238.874
E Adj Mag
339.763
Hba Count
1
Hbd Count
5
Iac Total
44.0467
Jurs Rasa
0.42835
Jurs Rncg
0.16528
Jurs Rncs
8.60708
Jurs Rpcg
0.26001
Jurs Rpcs
2.00958
Jurs Rpsa
0.57164
Jurs Sasa
410.481
Jurs Tasa
175.831
Jurs Tpsa
234.65
Num Atoms
19
Num Bonds
20
Num Rings
2
Shadow Xy
72.3623
Shadow Xz
38.1197
Shadow Yz
20.8669
Shadow Nu
4.01954
Tcm Name2
JIA HONG SHU;SANG YE;Acacia sp;DAO NIAN ZI;SANG ZHI;SHAN ZHU ZI;HUANG YAN MU
V Adj Equ
181.343
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/5073.mol2
Reference
6, 1521, 4708
Chi V 3 Ch
0
Dipole Mag
2.37991
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
46.756
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.3442
Kappa 2 Am
4.88425
Kappa 3 Am
2.52594
Num Hdonors
5
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.156
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.89
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.759
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
-299.379
Jurs Dpsa 3
90.3296
Jurs Fnsa 1
0.86466
Jurs Fnsa 2
-1.88706
Jurs Fnsa 3
-0.2067
Jurs Fpsa 1
0.13533
Jurs Fpsa 2
0.103
Jurs Fpsa 3
0.01336
Jurs Pnsa 1
354.93
Jurs Pnsa 2
-774.601
Jurs Pnsa 3
-84.8432
Jurs Ppsa 1
55.551
Jurs Ppsa 3
5.48637
Jurs Wnsa 1
145.692
Jurs Wnsa 2
-317.959
Jurs Wnsa 3
-34.8265
Jurs Wpsa 1
22.8027
Jurs Wpsa 3
2.25205
Num Pi Bonds
0
Tcm Name En
White Mangrove;White Mulberry;Mangosteen;White Mulberry Branch;Gamboge Tree Resin;Manyflower Garcinia
Admet Psa 2 D
121.378
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
5
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
6
Num H Donors
5
Admet Alog P98
2.024
Admet Ext Ppb
-4.48351
Drug Likeness
0.413
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
0
Es Count Dss C
1
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
12
Organic Count
19
Rad Of Gyration
2.98525
Shadow Xyfrac
0.67101
Shadow Xzfrac
0.81964
Shadow Yzfrac
0.77777
Strain Energy
30.38
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
262.048
Molecular Sasa
419.82
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.6726
Shadow Ylength
7.88732
Shadow Zlength
3.40152
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)O
Molecular Savol
376.217
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.37858
Admet Solubility
-2.165
Canonical Smiles
C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)O
Herb Alias Names
519-34-6LaguncurinMacurinMoritannic acidKino-yellowMorintannic acid2,3',4,4',6-PentahydroxybenzophenoneMaklurinPatent Fustin
Minimized Energy
7.94
Molecular Weight
262.050
Molecular Volume
183.16
Molecular Weight
262.215
Num Macro Chains
0
Molecular Formula
C13H10O6
Molecular Formula
C13H10O6
Molecular Formula
C13H10O6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
220.998
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.215
Admet Ext Hepatotoxic
1.33616
Admet Unknown Alog P98
0
Molecular Surface Area
246.04
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
118.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.526
Admet Ext Ppb Applicability#Md
10.8893
Fda Maximum Daily Dose (Fdamdd)
0.142
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.20884
Admet Ext Ppb Applicability#Mdpvalue
0.544636
Molecular Fractional Polar Surface Area
0.48
Admet Ext Hepatotoxic Applicability#Md
7.53853
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.317029
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.967443
Quantitative Estimate Of Drug Likeness（Qed）
0.413