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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7015
- Core Entity Id
- 10978
- Source Entity Count
- 1
- Preferred Name
- 5-hydroxyaloin a
- Name En
- Pubchem Id
- 11972367
- Smiles Canonical
- C1=CC(=C2C(=C1O)C(C3=C(C2=O)C(=CC(=C3)CO)O)C4C(C(C(C(O4)CO)O)O)O)O
- Molecular Formula
- C21H22O10
- Molecular Weight
- 434.3970
- Inchikey
- LJCDCYLYUCZUGL-UQBALUMJSA-N
- Inchi
- InChI=1S/C21H22O10/c22-5-7-3-8-13(11(26)4-7)18(28)16-10(25)2-1-9(24)15(16)14(8)21-20(30)19(29)17(27)12(6-23)31-21/h1-4,12,14,17,19-27,29-30H,5-6H2/t12-,14-,17-,19+,20-,21+/m1/s1
- Isomeric Smiles
- C1=CC(=C2C(=C1O)[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
- Cas Id
- 138373-23-6
- Ob Score
- 17.0545
- 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
- 322.0700
- Alogp
- -0.6460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Hydroxyaloin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-Hydroxyaloin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-Hydroxyaloin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-hydroxyaloin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-hydroxyaloin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(10R)-1,5,8-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-10H-anthracen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
(10R)-1,5,8-trihydroxy-3-(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
(10R)-1,5,8-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
(10R)-1,5,8-trihydroxy-3-(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)-1,5,8-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-10H-anthracen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
(10R)-1,5,8-trihydroxy-3-methylol-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]-10H-anthracen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
138373-23-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
138373-23-6
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxyaloin a
Role
alias
Source
TCMBank
Preferred
No
Name
9(10H)-Anthracenone, 10-beta-D-glucopyranosyl-1,5,8-trihydroxy-3-(hydroxymethyl)-, (10R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
9(10H)-Anthracenone, 10-beta-D-glucopyranosyl-1,5,8-trihydroxy-3-(hydroxymethyl)-, (10R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:196623
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:196623
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701316754
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701316754
Role
alias
Source
itcmdb_public
Preferred
No
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.
(10R)-1,5,8-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-10H-anthracen-9-one(10R)-1,5,8-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one(10R)-1,5,8-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-10H-anthracen-9-one(10R)-1,5,8-trihydroxy-3-methylol-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]-10H-anthracen-9-one138373-23-69(10H)-Anthracenone, 10-beta-D-glucopyranosyl-1,5,8-trihydroxy-3-(hydroxymethyl)-, (10R)-CHEBI:196623DTXSID701316754马氏芦荟MA SHI LU HUI;Aloe marlothiiMarloth Aloe
Cross References
Trusted external identifiers retained for this final record.
Cas
138373-23-6
Herb
HBIN011672
Tcmid
9771
Tcmsp
MOL005034
Sym Map
SMIT06853SMIT15804
Pub Chem
1197236773157760
Tcmbank
TCMBANKIN032056TCMBANKIN051315
Etcm Ingredient
5-Hydroxyaloin A
Itcmdb Generated
ITX-INGREDIENT-268E2E2A77BAITX-INGREDIENT-91C868EEB854
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.08259
Jx
1.9333
Jy
2.02594
Bic
0.76202
Cic
0.87159
Phi
5.6838
Sic
0.82406
Log D
-1.882
Sc 0
31
Sc 1
34
Sc 2
52
Alog P
-0.646
Chi 0
22.61
Chi 1
14.7048
Chi 2
13.7325
In Ch I
InChI=1S/C21H22O10/c22-5-7-3-8-13(11(26)4-7)18(28)16-10(25)2-1-9(24)15(16)14(8)21-20(30)19(29)17(27)12(6-23)31-21/h1-4,12,14,17,19-27,29-30H,5-6H2/t12-,14-,17-,19+,20-,21+/m1/s1
Mol Wt
434.397
Pmi X
464.324
Cas Id
138373-23-6
Energy
52.76
Sc 3 C
15
Sc 3 P
77
Smiles
C1=CC(=C2C(=C1O)C(C3=C(C2=O)C(=CC(=C3)CO)O)C4C(C(C(C(O4)CO)O)O)O)O
Zagreb
172
Chi 3 C
2.5643
Chi 3 P
12.6997
Chi V 0
16.0819
Chi V 1
9.5746
Chi V 2
7.73007
Kappa 1
24.1349
Kappa 2
9.33062
Kappa 3
3.96694
Mol Log P
-1.1856
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
104.913
Chi 3 Ch
0
Dipole X
2.68816
Dipole Y
-1.85238
Dipole Z
-0.04547
Iac Mean
1.5097
In Ch Ikey
LJCDCYLYUCZUGL-UQBALUMJSA-N
Is Chiral
0
Ob Score
17.0545396117.0545417.055
Suppress
1
Tcm Name
马氏芦荟
Chi V 3 C
1.15935
Chi V 3 P
5.94884
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
0.45475
Jurs Rncg
0.10191
Jurs Rncs
3.80012
Jurs Rpcg
0.15464
Jurs Rpcs
1.08316
Jurs Rpsa
0.54524
Jurs Sasa
550.23
Jurs Tasa
250.221
Jurs Tpsa
300.009
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
108.436
Shadow Xz
51.7525
Shadow Yz
48.7819
Shadow Nu
2.07803
Tcm Name2
MA SHI LU HUI;Aloe marlothii
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/2003_3d_all/3964.mol2
Reference
726
Chi V 3 Ch
0
Dipole Mag
3.2649
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
81.598
Es Sum Ss O
5.669
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
4.788
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.75
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
-260.399
Jurs Dpsa 3
126.779
Jurs Fnsa 1
0.73662
Jurs Fnsa 2
-2.8445
Jurs Fnsa 3
-0.20893
Jurs Fpsa 1
0.26337
Jurs Fpsa 2
0.33803
Jurs Fpsa 3
0.02148
Jurs Pnsa 1
405.315
Jurs Pnsa 2
-1565.13
Jurs Pnsa 3
-114.959
Jurs Ppsa 1
144.916
Jurs Ppsa 3
11.8202
Jurs Wnsa 1
223.016
Jurs Wnsa 2
-861.18
Jurs Wnsa 3
-63.254
Jurs Wpsa 1
79.737
Jurs Wpsa 3
6.50383
Num Pi Bonds
0
Tcm Name En
Marloth Aloe
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
-1.185
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.954
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
-8.03575
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
3.331
Shadow Xyfrac
0.67678
Shadow Xzfrac
0.61613
Shadow Yzfrac
0.63268
Strain Energy
48.05
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
13.2115
Shadow Ylength
12.1275
Shadow Zlength
6.35769
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C2C(=C1O)[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
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
-3.2275
Admet Solubility
-2.338
Canonical Smiles
C1=CC(=C2C(=C1O)C(C3=C(C2=O)C(=CC(=C3)CO)O)C4C(C(C(C(O4)CO)O)O)O)O
Herb Alias Names
138373-23-6(10R)-1,5,8-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-oneCHEBI:196623DTXSID7013167549(10H)-Anthracenone, 10-beta-D-glucopyranosyl-1,5,8-trihydroxy-3-(hydroxymethyl)-, (10R)-
Minimized Energy
4.71
Molecular Weight
434.120
Molecular Volume
322.07
Molecular Weight
434.39
Molecule Formula
C21H22O10
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
Link Ingredient Id
6853.0
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
-1.106
Admet Ext Hepatotoxic
-3.17507
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
13.0806
Fda Maximum Daily Dose (Fdamdd)
0.006
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.0105
Admet Ext Ppb Applicability#Mdpvalue
0.004243
Molecular Fractional Polar Surface Area
0.477
Admet Ext Hepatotoxic Applicability#Md
10.84
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.010182
Quantitative Estimate Of Drug Likeness（Qed）
0.197