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: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8421
- Core Entity Id
- 12529
- Source Entity Count
- 1
- Preferred Name
- 7-hydroxyaloin
- Name En
- Pubchem Id
- 158096
- Smiles Canonical
- O=C1c2c(O)cc(CO)cc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(O)c(O)c21
- Molecular Formula
- C21H22O10
- Molecular Weight
- 434.3970
- Inchikey
- HKKOALUTOMGGMT-UUBBYFPSSA-N
- Inchi
- InChI=1S/C21H22O10/c22-5-7-3-9-13(21-20(30)19(29)17(27)12(6-23)31-21)8-1-2-10(24)16(26)15(8)18(28)14(9)11(25)4-7/h1-4,12-13,17,19-27,29-30H,5-6H2/t12-,13-,17-,19+,20-,21+/m1/s1
- Isomeric Smiles
- C1=CC(=C(C2=C1[C@H](C3=C(C2=O)C(=CC(=C3)CO)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
- Cas Id
- Ob Score
- 19.9890
- Mol Logp
- -1.1856
- Num H Donors
- 8
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2730
- Polar Surface Area
- 188.1400
- Molecular Volume
- 323.1000
- Alogp
- -0.6460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Hydroxyaloin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7-Hydroxyaloin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-Hydroxyaloin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-Hydroxyaloin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-hydroxyaloin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-hydroxyaloin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
芦荟(库拉索芦荟)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU HUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kulaso Aloe Dried Juice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(10R)-1,2,8-trihydroxy-6-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(10R)-1,2,8-trihydroxy-6-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-Anhydro-1-[4,5,6-trihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]hexitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-Anhydro-1-[4,5,6-trihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]hexitol
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxyaloin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxyaloin B
Role
alias
Source
HERB_v2
Preferred
No
Name
82461-12-9
Role
alias
Source
HERB_v2
Preferred
No
Name
82461-12-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
9(10H)-Anthracenone, 10-beta-D-glucopyranosyl-1,2,8-trihydroxy-6-(hydroxymethyl)-, (10R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9(10H)-Anthracenone, 10-beta-D-glucopyranosyl-1,2,8-trihydroxy-6-(hydroxymethyl)-, (10R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:196624
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:196624
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101002694
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101002694
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
芦荟(库拉索芦荟)LU HUIKulaso Aloe Dried Juice(10R)-1,2,8-trihydroxy-6-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one1,5-Anhydro-1-[4,5,6-trihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]hexitol7-Hydroxyaloin B82461-12-99(10H)-Anthracenone, 10-beta-D-glucopyranosyl-1,2,8-trihydroxy-6-(hydroxymethyl)-, (10R)-CHEBI:196624DTXSID101002694
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013266
Npass
NPC88582
Tcmid
31141
Tcmsp
MOL005036
Sym Map
SMIT06855
Pub Chem
15809653462673
Tcmbank
TCMBANKIN040291
Etcm Ingredient
7-Hydroxyaloin
Itcmdb Generated
ITX-INGREDIENT-F887396631EC
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.10694
Jx
1.9135
Jy
2.00432
Bic
0.76657
Cic
0.84724
Phi
5.6838
Sic
0.82898
Log D
-1.875
Sc 0
31
Sc 1
34
Sc 2
52
Type
Other ingredients
Alog P
-0.646
Chi 0
22.61
Chi 1
14.7048
Chi 2
13.7008
In Ch I
InChI=1S/C21H22O10/c22-5-7-3-9-13(21-20(30)19(29)17(27)12(6-23)31-21)8-1-2-10(24)16(26)15(8)18(28)14(9)11(25)4-7/h1-4,12-13,17,19-27,29-30H,5-6H2/t12-,13-,17-,19+,20-,21+/m1/s1
Mol Wt
434.397
Pmi X
455.443
Energy
49.74
Sc 3 C
15
Sc 3 P
77
Smiles
c1(O[H])c(O[H])c(C(=O)c(c(O[H])c([H])c(C([H])([H])O[H])c2[H])c2[C@]3([H])[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)c3c([H])c1[H]
Zagreb
172
Chi 3 C
2.54602
Chi 3 P
12.8681
Chi V 0
16.0819
Chi V 1
9.5746
Chi V 2
7.7351
Kappa 1
24.1349
Kappa 2
9.33062
Kappa 3
3.96694
Mol Log P
-1.185599999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
104.913
Chi 3 Ch
0
Dipole X
1.94173
Dipole Y
-1.01892
Dipole Z
0.29906
Iac Mean
1.5097
In Ch Ikey
HKKOALUTOMGGMT-UUBBYFPSSA-N
Is Chiral
0
Ob Score
19.9889508419.98895119.989
Suppress
0
Tcm Name
芦荟(库拉索芦荟)
Chi V 3 C
1.16187
Chi V 3 P
5.96125
Es Sum D O
13.121
Es Sum T N
0
E Adj Equ
504.426
E Adj Mag
696.846
Hba Count
2
Hbd Count
8
Iac Total
80.0143
Jurs Rasa
0.43713
Jurs Rncg
0.10074
Jurs Rncs
2.6986
Jurs Rpcg
0.14916
Jurs Rpcs
1.04477
Jurs Rpsa
0.56286
Jurs Sasa
549.757
Jurs Tasa
240.319
Jurs Tpsa
309.438
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
110.919
Shadow Xz
47.8314
Shadow Yz
44.49
Shadow Nu
2.26784
Tcm Name2
LU HUI
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/2003_3d_all/3963.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.21313
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
80.948
Es Sum Ss O
5.692
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.9622
Kappa 2 Am
8.02277
Kappa 3 Am
3.29302
Num Hdonors
8
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.066
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.806
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.791
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
-253.646
Jurs Dpsa 3
130.486
Jurs Fnsa 1
0.73068
Jurs Fnsa 2
-2.85436
Jurs Fnsa 3
-0.21389
Jurs Fpsa 1
0.26931
Jurs Fpsa 2
0.35836
Jurs Fpsa 3
0.02346
Jurs Pnsa 1
401.701
Jurs Pnsa 2
-1569.2
Jurs Pnsa 3
-117.587
Jurs Ppsa 1
148.056
Jurs Ppsa 3
12.8993
Jurs Wnsa 1
220.838
Jurs Wnsa 2
-862.68
Jurs Wnsa 3
-64.6443
Jurs Wpsa 1
81.3945
Jurs Wpsa 3
7.09146
Num Pi Bonds
0
Tcm Name En
Kulaso Aloe Dried Juice
Admet Psa 2 D
192.754
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
8
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.14
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.595
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
8
Admet Alog P98
-0.646
Admet Ext Ppb
-9.56958
Drug Likeness
0.273
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
10
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
22
Organic Count
31
Rad Of Gyration
3.379
Shadow Xyfrac
0.70174
Shadow Xzfrac
0.60696
Shadow Yzfrac
0.63833
Strain Energy
41.89
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
434.121
Molecular Sasa
587.854
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3684
Shadow Ylength
11.8235
Shadow Zlength
5.89478
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C2=C1[C@H](C3=C(C2=O)C(=CC(=C3)CO)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Molecular Savol
519.524
Molecule Weight
434.43
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.13337
Admet Solubility
-2.352
Canonical Smiles
C1=CC(=C(C2=C1C(C3=C(C2=O)C(=CC(=C3)CO)O)C4C(C(C(C(O4)CO)O)O)O)O)O
Herb Alias Names
7-Hydroxyaloin B82461-12-99(10H)-Anthracenone, 10-beta-D-glucopyranosyl-1,2,8-trihydroxy-6-(hydroxymethyl)-, (10R)-CHEBI:196624DTXSID101002694(10R)-1,2,8-trihydroxy-6-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one1,5-Anhydro-1-[4,5,6-trihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]hexitol
Minimized Energy
7.85
Molecular Weight
434.120
Molecular Volume
323.1
Molecular Weight
434.393
Num Macro Chains
0
Molecular Formula
C21H22O10
Molecular Formula
C21H22O10
Molecular Formula
C21H22O10
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
333.534
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-1.184
Admet Ext Hepatotoxic
-4.9319
Admet Unknown Alog P98
0
Molecular Surface Area
394.14
Num Explicit Hydrogens
0
Num H Donors Lipinski
8
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
188.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.567
Admet Ext Ppb Applicability#Md
12.3281
Fda Maximum Daily Dose (Fdamdd)
0.010
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.7576
Admet Ext Ppb Applicability#Mdpvalue
0.042745
Molecular Fractional Polar Surface Area
0.477
Admet Ext Hepatotoxic Applicability#Md
10.4284
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.032453
Quantitative Estimate Of Drug Likeness（Qed）
0.197