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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7016
- Core Entity Id
- 10979
- Source Entity Count
- 1
- Preferred Name
- 5-hydroxyaloin a 6'-o-acetate
- Name En
- Pubchem Id
- 11972368
- Smiles Canonical
- CC(=O)OCC1C(C(C(C(O1)C2C3=C(C(=CC(=C3)CO)O)C(=O)C4=C(C=CC(=C24)O)O)O)O)O
- Molecular Formula
- C23H24O11
- Molecular Weight
- 476.4340
- Inchikey
- YNTRKVVINRSNHR-KMKSAYRKSA-N
- Inchi
- InChI=1S/C23H24O11/c1-8(25)33-7-14-19(29)21(31)22(32)23(34-14)16-10-4-9(6-24)5-13(28)15(10)20(30)18-12(27)3-2-11(26)17(16)18/h2-5,14,16,19,21-24,26-29,31-32H,6-7H2,1H3/t14-,16-,19-,21+,22-,23+/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)[C@@H]2C3=C(C(=CC(=C3)CO)O)C(=O)C4=C(C=CC(=C24)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.6148
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2200
- Polar Surface Area
- 194.2000
- Molecular Volume
- 358.4300
- Alogp
- -0.2660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-hydroxyaloin a 6'-o-acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-hydroxyaloin a 6'-o-acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-hydroxyaloin a 6'-o-acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
马氏芦荟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA SHI LU HUI;Aloe marlothii
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.
马氏芦荟MA SHI LU HUI;Aloe marlothiiMarloth Aloe
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011673
Npass
NPC203056
Tcmid
9773
Pub Chem
11972368
Tcmbank
TCMBANKIN030454TCMBANKIN056117
Itcmdb Generated
ITX-INGREDIENT-35CEA4B0473B
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.19732
Jx
1.85152
Jy
1.94962
Bic
0.76428
Cic
0.89013
Phi
6.65979
Sic
0.82503
Log D
-1.503
Sc 0
34
Sc 1
37
Sc 2
56
Alog P
-0.266
Chi 0
24.8945
Chi 1
16.0606
Chi 2
15.2954
In Ch I
InChI=1S/C23H24O11/c1-8(25)33-7-14-19(29)21(31)22(32)23(34-14)16-10-4-9(6-24)5-13(28)15(10)20(30)18-12(27)3-2-11(26)17(16)18/h2-5,14,16,19,21-24,26-29,31-32H,6-7H2,1H3/t14-,16-,19-,21+,22-,23+/m1/s1
Mol Wt
476.4340000000001
Pmi X
547.727
Energy
59.25
Sc 3 C
16
Sc 3 P
80
Smiles
CC(=O)OCC1C(C(C(C(O1)C2C3=C(C(=CC(=C3)CO)O)C(=O)C4=C(C=CC(=C24)O)O)O)O)O
Zagreb
186
Chi 3 C
2.97255
Chi 3 P
13.2901
Chi V 0
17.9512
Chi V 1
10.4553
Chi V 2
8.35008
Kappa 1
27.046
Kappa 2
10.7755
Kappa 3
4.96
Mol Log P
-0.6148000000000005
Sc 3 Ch
0
Alog P Mr
114.064
Chi 3 Ch
0
Dipole X
6.96039
Dipole Y
5.52158
Dipole Z
0.56417
Iac Mean
1.51082
In Ch Ikey
YNTRKVVINRSNHR-KMKSAYRKSA-N
Is Chiral
0
Tcm Name
马氏芦荟
Chi V 3 C
1.24269
Chi V 3 P
6.21975
Es Sum D O
24.48
Es Sum T N
0
E Adj Equ
559.278
E Adj Mag
762.424
Hba Count
4
Hbd Count
7
Iac Total
87.6281
Jurs Rasa
0.49712
Jurs Rncg
0.09674
Jurs Rncs
3.27572
Jurs Rpcg
0.16338
Jurs Rpcs
1.46009
Jurs Rpsa
0.50287
Jurs Sasa
612.653
Jurs Tasa
304.565
Jurs Tpsa
308.089
Num Atoms
34
Num Bonds
37
Num Rings
4
Shadow Xy
123.354
Shadow Xz
52.3504
Shadow Yz
46.1618
Shadow Nu
2.77115
Tcm Name2
MA SHI LU HUI;Aloe marlothii
V Adj Equ
396.712
V Adj Mag
459.5
Mol2 Path
/TCM_database/2003_3d_all/3965.mol2
Reference
726
Chi V 3 Ch
0
Dipole Mag
8.90243
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
73.026
Es Sum Ss O
10.735
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
24.5416
Kappa 2 Am
9.22649
Kappa 3 Am
4.10395
Num Hdonors
7
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
4.76
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.889
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.481
Es Sum S Ch3
1.136
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-193.847
Jurs Dpsa 3
124.361
Jurs Fnsa 1
0.6582
Jurs Fnsa 2
-2.66456
Jurs Fnsa 3
-0.17816
Jurs Fpsa 1
0.34179
Jurs Fpsa 2
0.53917
Jurs Fpsa 3
0.02482
Jurs Pnsa 1
403.25
Jurs Pnsa 2
-1632.45
Jurs Pnsa 3
-109.15
Jurs Ppsa 1
209.403
Jurs Ppsa 3
15.2117
Jurs Wnsa 1
247.052
Jurs Wnsa 2
-1000.12
Jurs Wnsa 3
-66.8709
Jurs Wpsa 1
128.292
Jurs Wpsa 3
9.31947
Num Pi Bonds
0
Tcm Name En
Marloth Aloe
Admet Psa 2 D
198.17
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
7
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.972
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.133
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
7
Admet Alog P98
-0.266
Admet Ext Ppb
-6.75161
Drug Likeness
0.22
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
2
Es Count S Ch3
1
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
11
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
22
Organic Count
34
Rad Of Gyration
3.5427
Shadow Xyfrac
0.66489
Shadow Xzfrac
0.63674
Shadow Yzfrac
0.68951
Strain Energy
46.56
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
476.132
Molecular Sasa
639.779
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.0941
Shadow Ylength
12.2912
Shadow Zlength
5.44685
Admet Bbb Level
4
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)[C@@H]2C3=C(C(=CC(=C3)CO)O)C(=O)C4=C(C=CC(=C24)O)O)O)O)O
Molecular Savol
565.209
Num Atom Classes
34
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.59791
Admet Solubility
-2.884
Canonical Smiles
CC(=O)OCC1C(C(C(C(O1)C2C3=C(C(=CC(=C3)CO)O)C(=O)C4=C(C=CC(=C24)O)O)O)O)O
Minimized Energy
12.69
Molecular Volume
358.43
Molecular Weight
476.4 g/mol
Num Macro Chains
0
Molecular Formula
C23H24O11
Molecular Formula
C23H24O11
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
34
Num Explicit Bonds
37
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
330.902
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-1.84
Admet Ext Hepatotoxic
-5.26007
Admet Unknown Alog P98
0
Molecular Surface Area
440.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
194.2
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.517
Admet Ext Ppb Applicability#Md
14.1538
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.6125
Admet Ext Ppb Applicability#Mdpvalue
0.000051
Molecular Fractional Polar Surface Area
0.441
Admet Ext Hepatotoxic Applicability#Md
11.6184
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000723