Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21180
- Core Entity Id
- 26728
- Source Entity Count
- 1
- Preferred Name
- Helminthosporin
- Name En
- Pubchem Id
- 97560
- Smiles Canonical
- CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC(=C3C2=O)O)O
- Molecular Formula
- C15H10O5
- Molecular Weight
- 270.2400
- Inchikey
- YOOXNSPYGCZLAX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O5/c1-6-4-7-11(10(18)5-6)15(20)13-9(17)3-2-8(16)12(13)14(7)19/h2-5,16-18H,1H3
- Isomeric Smiles
- CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC(=C3C2=O)O)O
- Cas Id
- 518-80-9
- Ob Score
- 18.9300
- Mol Logp
- 1.8872
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5420
- Polar Surface Area
- 94.8300
- Molecular Volume
- 193.4500
- Alogp
- 2.5680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Helminthosporin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Helminthosporin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Helminthosporin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Helminthosporin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Helminthosporin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,5,8-Trihydroxy-3-methylanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5,8-Trihydroxy-3-methylanthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
1,5,8-Trihydroxy-3-methylanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5,8-trihydroxy-3-methyl-9,10-anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
1,5,8-trihydroxy-3-methyl-anthracene-9,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1,5,8-trihydroxy-3-methylanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5,8-trihydroxy-3-methylanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-METHYL-1,5,8-TRIHYDROXYANTHRAQUINONE
Role
alias
Source
HERB_v2
Preferred
No
Name
3-METHYL-1,5,8-TRIHYDROXYANTHRAQUINONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
518-80-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
518-80-9
Role
alias
Source
HERB_v2
Preferred
No
Name
518-80-9
Role
alias
Source
TCMBank
Preferred
No
Name
9, 1,5,8-trihydroxy-3-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthracenedione, 1,5,8-trihydroxy-3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Anthracenedione, 1,5,8-trihydroxy-3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione, 1,5,8-trihydroxy-3-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthracenedione, 1,5,8-trihydroxy-3-methyl- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L3YRI
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6JMS
Role
alias
Source
TCMBank
Preferred
No
Name
ACM518809
Role
alias
Source
TCMBank
Preferred
No
Name
Ambap518-80-9
Role
alias
Source
TCMBank
Preferred
No
Name
Anthraquinone, 1,5,8-trihydroxy-3-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Anthraquinone, 1,5,8-trihydroxy-3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Anthraquinone, 1,5,8-trihydroxy-3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anthraquinone,5,8-trihydroxy-3-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
BG01247081
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70199738
Role
alias
Source
TCMBank
Preferred
No
Name
HELMINTHSPORIN
Role
alias
Source
TCMBank
Preferred
No
Name
MCD0C88HYI
Role
alias
Source
HERB_v2
Preferred
No
Name
MCD0C88HYI
Role
alias
Source
TCMBank
Preferred
No
Name
MCD0C88HYI
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 132600
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-132600
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-132600
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL9170655
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-MCD0C88HYI
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-MCD0C88HYI
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-MCD0C88HYI
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC4963674
Role
alias
Source
TCMBank
Preferred
No
Name
helminthosporin
Role
alias
Source
TCMBank
Preferred
No
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
Aliases
Additional names normalized into the restored final schema.
1,5,8-Trihydroxy-3-methylanthraquinone1,5,8-trihydroxy-3-methyl-9,10-anthraquinone1,5,8-trihydroxy-3-methyl-anthracene-9,10-dione1,5,8-trihydroxy-3-methylanthracene-9,10-dione3-METHYL-1,5,8-TRIHYDROXYANTHRAQUINONE518-80-99, 1,5,8-trihydroxy-3-methyl-9,10-Anthracenedione, 1,5,8-trihydroxy-3-methyl-9,10-Anthracenedione, 1,5,8-trihydroxy-3-methyl- (9CI)AC1L3YRIAC1Q6JMSACM518809Ambap518-80-9Anthraquinone, 1,5,8-trihydroxy-3-methyl-Anthraquinone,5,8-trihydroxy-3-methyl-BG01247081DTXSID70199738HELMINTHSPORINMCD0C88HYINSC 132600NSC-132600SCHEMBL9170655UNII-MCD0C88HYIZINC4963674芦荟(库拉索芦荟)LU HUIKulaso Aloe Dried Juice
Cross References
Trusted external identifiers retained for this final record.
Cas
518-80-9
Herb
HBIN028985
Npass
NPC231338
Tcmid
9332
Tcmsp
MOL005055
Sym Map
SMIT06873SMIT15711
Pub Chem
97560
Tcmbank
TCMBANKIN007236TCMBANKIN051739
Etcm Ingredient
Helminthosporin
Itcmdb Generated
ITX-INGREDIENT-A1DB41827C25ITX-INGREDIENT-50610B9EA7BC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.04643
Jx
2.36569
Jy
2.44872
Bic
0.62084
Cic
1.27548
Phi
2.58452
Sic
0.70487
Log D
1.609
Sc 0
20
Sc 1
22
Sc 2
34
Alog P
2.568
Chi 0
14.6019
Chi 1
9.41359
Chi 2
9.19991
In Ch I
InChI=1S/C15H10O5/c1-6-4-7-11(10(18)5-6)15(20)13-9(17)3-2-8(16)12(13)14(7)19/h2-5,16-18H,1H3
Mol Wt
270.24
Pmi X
135.065
Cas Id
518-80-9
Energy
25.96
Sc 3 C
10
Sc 3 P
49
Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC(=C3C2=O)O)O
Zagreb
112
Chi 3 C
1.85009
Chi 3 P
7.93278
Chi V 0
10.4675
Chi V 1
5.89445
Chi V 2
4.71867
Kappa 1
14.9174
Kappa 2
5.32525
Kappa 3
2.29404
Mol Log P
1.887219999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
71.274
Chi 3 Ch
0
Dipole X
-1.04963
Dipole Y
1.39502
Dipole Z
0.00004
Iac Mean
1.45914
In Ch Ikey
YOOXNSPYGCZLAX-UHFFFAOYSA-N
Is Chiral
0
Ob Score
18.9318.93040918.93040912
Suppress
1
Tcm Name
芦荟(库拉索芦荟)
Admet Bbb
-0.896
Chi V 3 C
0.72204
Chi V 3 P
3.34904
Es Sum D O
24.771
Es Sum T N
0
E Adj Equ
283.399
E Adj Mag
413.947
Hba Count
2
Hbd Count
3
Iac Total
43.7744
Jurs Rasa
0.58738
Jurs Rncg
0.19182
Jurs Rncs
7.6048
Jurs Rpcg
0.22664
Jurs Rpcs
1.80642
Jurs Rpsa
0.41261
Jurs Sasa
408.725
Jurs Tasa
240.077
Jurs Tpsa
168.648
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
73.9382
Shadow Xz
33.7495
Shadow Yz
23.0011
Shadow Nu
3.54574
Tcm Name2
LU HUI
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/3759.mol2
Reference
2, 1521
Chi V 3 Ch
0
Dipole Mag
1.74579
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
29.454
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.6816
Kappa 2 Am
4.07602
Kappa 3 Am
1.6513
Num Hdonors
3
Num Chains
6
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
5.13
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.092
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.276
Es Sum S Ch3
1.676
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-292.309
Jurs Dpsa 3
69.4401
Jurs Fnsa 1
0.85758
Jurs Fnsa 2
-1.60997
Jurs Fnsa 3
-0.15508
Jurs Fpsa 1
0.14241
Jurs Fpsa 2
0.12528
Jurs Fpsa 3
0.01481
Jurs Pnsa 1
350.517
Jurs Pnsa 2
-658.033
Jurs Pnsa 3
-63.3834
Jurs Ppsa 1
58.2078
Jurs Ppsa 3
6.05665
Jurs Wnsa 1
143.265
Jurs Wnsa 2
-268.954
Jurs Wnsa 3
-25.9064
Jurs Wpsa 1
23.791
Jurs Wpsa 3
2.4755
Num Pi Bonds
0
Tcm Name En
Kulaso Aloe Dried Juice
Admet Psa 2 D
97.048
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
3
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
5
Num H Donors
3
Admet Alog P98
2.568
Admet Ext Ppb
-3.25996
Drug Likeness
0.542
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
5
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
2.73643
Shadow Xyfrac
0.71199
Shadow Xzfrac
0.82331
Shadow Yzfrac
0.78535
Strain Energy
29.27
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
270.053
Molecular Sasa
420.743
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.056
Shadow Ylength
8.61363
Shadow Zlength
3.40013
Admet Bbb Level
3
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC(=C3C2=O)O)O
Molecular Savol
377.91
Molecule Weight
270.25
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.70003
Admet Solubility
-3.303
Canonical Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC(=C3C2=O)O)O
Herb Alias Names
518-80-91,5,8-trihydroxy-3-methylanthracene-9,10-dioneMCD0C88HYI1,5,8-Trihydroxy-3-methylanthraquinoneNSC-1326003-METHYL-1,5,8-TRIHYDROXYANTHRAQUINONE9,10-Anthracenedione, 1,5,8-trihydroxy-3-methyl-Anthraquinone, 1,5,8-trihydroxy-3-methyl-UNII-MCD0C88HYI
Minimized Energy
-3.31
Molecular Weight
270.050
Molecular Volume
193.45
Molecular Weight
270.24
Molecule Formula
C15H10O5
Num Macro Chains
0
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6873.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
176.834
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.211
Admet Ext Hepatotoxic
4.8183
Admet Unknown Alog P98
0
Molecular Surface Area
250.59
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
94.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.42
Admet Ext Ppb Applicability#Md
9.90345
Fda Maximum Daily Dose (Fdamdd)
0.926
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.6065
Admet Ext Ppb Applicability#Mdpvalue
0.925278
Molecular Fractional Polar Surface Area
0.378
Admet Ext Hepatotoxic Applicability#Md
9.97031
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.044701
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.095938
Quantitative Estimate Of Drug Likeness（Qed）
0.638