Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Reference: 2Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11831
- Core Entity Id
- 16319
- Source Entity Count
- 1
- Preferred Name
- Aurantio-obtusin
- Name En
- Pubchem Id
- 155011
- Smiles Canonical
- CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O)OC)O
- Molecular Formula
- C17H14O7
- Molecular Weight
- 330.2920
- Inchikey
- RNXZPKOEJUFJON-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3
- Isomeric Smiles
- CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O)OC)O
- Cas Id
- 67979-25-3
- Ob Score
- 31.5479
- Mol Logp
- 1.9044
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6570
- Polar Surface Area
- 113.2900
- Molecular Volume
- 244.2100
- Alogp
- 2.5350
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aurantio-Obtusin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aurantio-obtusin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aurantio-obtusin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aurantio-obtusin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aurantio-obtusin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
决明子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
小决明
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cassia Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,3,7-Trihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,7-Trihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
67979-25-3
Role
alias
Source
HERB_v2
Preferred
No
Name
67979-25-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Anthracenedione, 1,3,7-trihydroxy-2,8-dimethoxy-6-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Anthracenedione, 1,3,7-trihydroxy-2,8-dimethoxy-6-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
AURANTIOOBTUSIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
AURANTIOOBTUSIN
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:37386
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:37386
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL461288
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL461288
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD13194886
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD13194886
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3189231
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3189231
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
决明子小决明Cassia Seed1,3,7-Trihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthracene-9,10-dione67979-25-39,10-Anthracenedione, 1,3,7-trihydroxy-2,8-dimethoxy-6-methyl-AURANTIOOBTUSINCHEBI:37386CHEMBL461288MFCD13194886SCHEMBL31892312.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
67979-25-3
Herb
HBIN017359
Npass
NPC5379
Tcmid
200830192
Tcmsp
MOL006472
Sym Map
SMIT08082SMIT14429SMIT19068
Pub Chem
155011
Tcmbank
TCMBANKIN000686TCMBANKIN043027TCMBANKIN059939
Etcm Ingredient
Aurantio-obtusin
Itcmdb Generated
ITX-INGREDIENT-692176B3EB02ITX-INGREDIENT-6BE9F53CD87BITX-INGREDIENT-8B8D1D80BF1A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.41829
Jx
2.32502
Jy
2.44423
Bic
0.6719
Cic
1.16666
Phi
3.82648
Sic
0.74554
Log D
1.905
Sc 0
24
Sc 1
26
Sc 2
40
Alog P
2.535
Chi 0
17.7566
Chi 1
11.3278
Chi 2
10.4891
In Ch I
InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3
Mol Wt
330.292
Pmi X
157.192
Cas Id
67979-25-3
Energy
45.86
Sc 3 C
12
Sc 3 P
60
Smiles
CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O)OC)Oc1(O[H])c(OC([H])([H])[H])c(O[H])c(C(=O)c(c(OC([H])([H])[H])c(O[H])c(C([H])([H])[H])c2[H])c2C3=O)c3c1[H]
Zagreb
132
37 Flag
37
Chi 3 C
2.00775
Chi 3 P
9.86509
Chi V 0
13.1293
Chi V 1
6.95851
Chi V 2
5.35623
C Count
17
Kappa 1
18.7811
Kappa 2
6.95749
Kappa 3
2.82333
Mol Log P
1.90442
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
84.2
Chi 3 Ch
0
Dipole X
0.357
Dipole Y
2.65171
Dipole Z
-0.00094
Iac Mean
1.49947
In Ch Ikey
RNXZPKOEJUFJON-UHFFFAOYSA-N
Is Chiral
0
Ob Score
31.5478669131.54786731.548
Suppress
1
Tcm Name
决明子
Chi V 3 C
0.79415
Chi V 3 P
4.03237
Es Sum D O
25.593
Es Sum T N
0
E Adj Equ
354.616
E Adj Mag
505.754
Hba Count
4
Hbd Count
3
Iac Total
56.9799
Jurs Rasa
0.61659
Jurs Rncg
0.14576
Jurs Rncs
6.8097
Jurs Rpcg
0.15748
Jurs Rpcs
1.21717
Jurs Rpsa
0.3834
Jurs Sasa
477.882
Jurs Tasa
294.662
Jurs Tpsa
183.22
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
90.4641
Shadow Xz
37.9184
Shadow Yz
25.6104
Shadow Nu
3.94794
Tcm Name2
JUE MING ZI小决明
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/决明子/小决明/structure/aurantio-obtusin.mol2/TCM_database/2007_3d_all/02008.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.67563
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
30.244
Es Sum Ss O
9.961
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4382
Kappa 2 Am
5.58672
Kappa 3 Am
2.14846
Num Hdonors
3
Num Chains
8
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
2.444
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.999
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.281
Es Sum S Ch3
4.035
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-96.7535
Jurs Dpsa 3
77.9765
Jurs Fnsa 1
0.60123
Jurs Fnsa 2
-1.47701
Jurs Fnsa 3
-0.13554
Jurs Fpsa 1
0.39876
Jurs Fpsa 2
0.50514
Jurs Fpsa 3
0.02763
Jurs Pnsa 1
287.318
Jurs Pnsa 2
-705.835
Jurs Pnsa 3
-64.7701
Jurs Ppsa 1
190.564
Jurs Ppsa 3
13.2064
Jurs Wnsa 1
137.304
Jurs Wnsa 2
-337.306
Jurs Wnsa 3
-30.9525
Jurs Wpsa 1
91.0672
Jurs Wpsa 3
6.3111
Num Pi Bonds
0
Tcm Name En
Cassia SeedSickle Senna Seed
Level1 Name
2.清热药(64-64)
Level2 Name
1.清热泻火药(13-13)
Admet Psa 2 D
114.908
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
2
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
7
Num H Donors
3
Admet Alog P98
2.535
Admet Ext Ppb
-2.85213
Drug Likeness
0.657
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
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
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
7
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
16
Organic Count
24
Rad Of Gyration
3.09086
Shadow Xyfrac
0.7166
Shadow Xzfrac
0.83006
Shadow Yzfrac
0.80092
Strain Energy
40.32
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
330.074
Molecular Sasa
493.115
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4293
Shadow Ylength
9.40029
Shadow Zlength
3.40159
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Admet Bbb Level
4
Isomeric Smiles
CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O)OC)O
Molecular Savol
439.546
Molecule Weight
330.31
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.62481
Admet Solubility
-3.778
Canonical Smiles
CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O)OC)O
Herb Alias Names
67979-25-3AURANTIOOBTUSIN1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthracene-9,10-dioneCHEBI:373861,3,7-Trihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione9,10-Anthracenedione, 1,3,7-trihydroxy-2,8-dimethoxy-6-methyl-MFCD13194886CHEMBL461288SCHEMBL3189231
Minimized Energy
5.54
Molecular Weight
330.070
Molecular Volume
244.21
Molecular Weight
330.289330.29
Molecule Formula
C17H14O7
Num Macro Chains
0
Molecular Formula
C17H14O7
Molecular Formula
C17H14O7
Molecular Formula
C17H14O7
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
8082.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
188.896
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-2.15
Admet Ext Hepatotoxic
3.45834
Admet Unknown Alog P98
0
Molecular Surface Area
321.28
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
7
Molecular Polar Surface Area
113.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.383
Admet Ext Ppb Applicability#Md
10.0224
Fda Maximum Daily Dose (Fdamdd)
0.855
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8518
Admet Ext Ppb Applicability#Mdpvalue
0.899305
Molecular Fractional Polar Surface Area
0.352
Admet Ext Hepatotoxic Applicability#Md
9.13149
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000432
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.391843
Quantitative Estimate Of Drug Likeness（Qed）
0.657