Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8540
- Core Entity Id
- 12662
- Source Entity Count
- 1
- Preferred Name
- 7-o-methylaloeresin
- Name En
- Pubchem Id
- 5319505
- Smiles Canonical
- CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)O)OC
- Molecular Formula
- C20H24O9
- Molecular Weight
- 408.4030
- Inchikey
- CNMGVPHFWMWCGL-XGWLOPGHSA-N
- Inchi
- InChI=1S/C20H24O9/c1-8-4-12(27-3)15(20-18(26)17(25)16(24)13(7-21)29-20)19-14(8)11(23)6-10(28-19)5-9(2)22/h4,6,13,16-18,20-21,24-26H,5,7H2,1-3H3/t13-,16-,17+,18-,20+/m1/s1
- Isomeric Smiles
- CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- -0.2436
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5260
- Polar Surface Area
- 142.7500
- Molecular Volume
- 314.8700
- Alogp
- -0.5390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-O-Methylaloeresin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-O-Methylaloeresin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-o-methylaloeresin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-o-methylaloeresin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-o-methylaloeresin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-O-Methylaloesin
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSY7G
Role
alias
Source
TCMBank
Preferred
No
Name
马氏芦荟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Aloe marlothii;MA SHI LU HUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Marloth Aloe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7-O-Methylaloesin7-methoxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-oneAC1NSY7G马氏芦荟Aloe marlothii;MA SHI LU HUIMarloth Aloe
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013398
Npass
NPC8288
Tcmid
14122
Sym Map
SMIT16532
Pub Chem
5319505
Tcmbank
TCMBANKIN000433TCMBANKIN051731
Etcm Ingredient
7-O-Methylaloeresin
Itcmdb Generated
ITX-INGREDIENT-DA6125FA3D86ITX-INGREDIENT-C1741614CCF5
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.25419
Jx
2.06493
Jy
2.19215
Bic
0.81663
Cic
0.60378
Phi
6.29635
Sic
0.87571
Log D
-0.539
Sc 0
29
Sc 1
31
Sc 2
46
Type
Other ingredients
Alog P
-0.539
Chi 0
21.4553
Chi 1
13.688
Chi 2
12.7894
In Ch I
InChI=1S/C20H24O9/c1-8-4-12(27-3)15(20-18(26)17(25)16(24)13(7-21)29-20)19-14(8)11(23)6-10(28-19)5-9(2)22/h4,6,13,16-18,20-21,24-26H,5,7H2,1-3H3/t13-,16-,17+,18-,20+/m1/s1
Mol Wt
408.4030000000001
Pmi X
346.611
Energy
36.48
Sc 3 C
13
Sc 3 P
64
Smiles
CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)O)OC
Zagreb
154
Chi 3 C
2.48884
Chi 3 P
10.8328
Chi V 0
16.2858
Chi V 1
9.13316
Chi V 2
7.21876
Kappa 1
23.6587
Kappa 2
9.6465
Kappa 3
4.62109
Mol Log P
-0.2435800000000006
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
101.391
Chi 3 Ch
0
Dipole X
7.02904
Dipole Y
4.89738
Dipole Z
0.01303
Iac Mean
1.4825
In Ch Ikey
CNMGVPHFWMWCGL-XGWLOPGHSA-N
Is Chiral
0
Suppress
0
Tcm Name
马氏芦荟
Chi V 3 C
1.09802
Chi V 3 P
5.0706
Es Sum D O
24.22
Es Sum T N
0
E Adj Equ
437.566
E Adj Mag
600.168
Hba Count
5
Hbd Count
4
Iac Total
78.5728
Jurs Rasa
0.61685
Jurs Rncg
0.12019
Jurs Rncs
4.63605
Jurs Rpcg
0.13361
Jurs Rpcs
1.06496
Jurs Rpsa
0.38314
Jurs Sasa
570.482
Jurs Tasa
351.904
Jurs Tpsa
218.578
Num Atoms
29
Num Bonds
31
Num Rings
3
Shadow Xy
111.182
Shadow Xz
45.8626
Shadow Yz
38.8308
Shadow Nu
3.25689
Tcm Name2
Aloe marlothii;MA SHI LU HUI
V Adj Equ
319.295
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/5483.mol2
Reference
726
Chi V 3 Ch
0
Dipole Mag
8.56691
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
40.278
Es Sum Ss O
16.891
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.7223
Kappa 2 Am
8.40585
Kappa 3 Am
3.90292
Num Hdonors
4
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
1.57
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.183
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.236
Es Sum Dss C
-0.455
Es Sum S Ch3
4.425
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-145.879
Jurs Dpsa 3
96.6162
Jurs Fnsa 1
0.62785
Jurs Fnsa 2
-2.05584
Jurs Fnsa 3
-0.14182
Jurs Fpsa 1
0.37214
Jurs Fpsa 2
0.53079
Jurs Fpsa 3
0.02754
Jurs Pnsa 1
358.18
Jurs Pnsa 2
-1172.82
Jurs Pnsa 3
-80.9039
Jurs Ppsa 1
212.302
Jurs Ppsa 3
15.7123
Jurs Wnsa 1
204.335
Jurs Wnsa 2
-669.072
Jurs Wnsa 3
-46.1542
Jurs Wpsa 1
121.114
Jurs Wpsa 3
8.96358
Num Pi Bonds
0
Tcm Name En
Marloth Aloe
Admet Psa 2 D
144.653
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
4
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.706
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.146
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
4
Admet Alog P98
-0.539
Admet Ext Ppb
-9.56976
Drug Likeness
0.526
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
Es Count S Ch3
3
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
9
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
17
Organic Count
29
Rad Of Gyration
3.15352
Shadow Xyfrac
0.66267
Shadow Xzfrac
0.74455
Shadow Yzfrac
0.75378
Strain Energy
28.67
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
408.142
Molecular Sasa
588.411
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.1639
Shadow Ylength
11.8454
Shadow Zlength
4.34888
Admet Bbb Level
4
Isomeric Smiles
CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC
Molecular Savol
515.586
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.69041
Admet Solubility
-1.381
Canonical Smiles
CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)O)OC
Minimized Energy
7.81
Molecular Weight
408.140
Molecular Volume
314.87
Molecular Weight
408.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H24O9
Molecular Formula
C20H24O9
Molecular Formula
C20H24O9
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
29
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
230.428
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-2.42
Admet Ext Hepatotoxic
-2.71146
Admet Unknown Alog P98
0
Molecular Surface Area
402.95
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
142.75
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.391
Admet Ext Ppb Applicability#Md
13.4807
Fda Maximum Daily Dose (Fdamdd)
0.010
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.6683
Admet Ext Ppb Applicability#Mdpvalue
0.00095
Molecular Fractional Polar Surface Area
0.354
Admet Ext Hepatotoxic Applicability#Md
12.1618
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000082
Quantitative Estimate Of Drug Likeness（Qed）
0.526