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
- 7775
- Core Entity Id
- 11819
- Source Entity Count
- 1
- Preferred Name
- 6-methylalizarin
- Name En
- Pubchem Id
- 5319503
- Smiles Canonical
- CC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O
- Molecular Formula
- C15H10O4
- Molecular Weight
- 254.2410
- Inchikey
- QBYMXIKOVUNSHE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O4/c1-7-2-3-8-10(6-7)13(17)9-4-5-11(16)15(19)12(9)14(8)18/h2-6,16,19H,1H3
- Isomeric Smiles
- CC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1816
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6030
- Polar Surface Area
- 74.5900
- Molecular Volume
- 183.5000
- Alogp
- 2.8100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Methylalizarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-methylalizarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-methylalizarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-methylalizarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
土连翘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU LIAN QIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tall Hymenodictyon
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
土连翘TU LIAN QIAOTall Hymenodictyon
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012557
Npass
NPC73110
Tcmid
14117
Pub Chem
5319503
Tcmbank
TCMBANKIN020677TCMBANKIN053257
Etcm Ingredient
6-Methylalizarin
Itcmdb Generated
ITX-INGREDIENT-E5069C12CC60ITX-INGREDIENT-56CC7228A244
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.11583
Jx
2.30655
Jy
2.37458
Bic
0.64138
Cic
1.13209
Phi
2.38287
Sic
0.73349
Log D
2.321
Sc 0
19
Sc 1
21
Sc 2
32
Alog P
2.81
Chi 0
13.7317
Chi 1
9.0029
Chi 2
8.61912
In Ch I
InChI=1S/C15H10O4/c1-7-2-3-8-10(6-7)13(17)9-4-5-11(16)15(19)12(9)14(8)18/h2-6,16,19H,1H3
Mol Wt
254.241
Pmi X
87.838
Energy
26.5
Sc 3 C
9
Sc 3 P
46
Smiles
CC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O
Zagreb
106
Chi 3 C
1.62108
Chi 3 P
7.80485
Chi V 0
10.0977
Chi V 1
5.75417
Chi V 2
4.56314
Kappa 1
13.9592
Kappa 2
5.08007
Kappa 3
2.17769
Mol Log P
2.181620000000001
Sc 3 Ch
0
Alog P Mr
69.58
Chi 3 Ch
0
Dipole X
2.55998
Dipole Y
1.76
Dipole Z
0.00074
Iac Mean
1.41582
In Ch Ikey
QBYMXIKOVUNSHE-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
土连翘
Admet Bbb
-0.492
Chi V 3 C
0.66818
Chi V 3 P
3.29263
Es Sum D O
24.638
Es Sum T N
0
E Adj Equ
263.499
E Adj Mag
384
Hba Count
2
Hbd Count
2
Iac Total
41.0588
Jurs Rasa
0.63055
Jurs Rncg
0.22181
Jurs Rncs
10.4096
Jurs Rpcg
0.25325
Jurs Rpcs
1.83502
Jurs Rpsa
0.36944
Jurs Sasa
404.869
Jurs Tasa
255.293
Jurs Tpsa
149.576
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
71.2764
Shadow Xz
37.7015
Shadow Yz
22.1417
Shadow Nu
3.96003
Tcm Name2
TU LIAN QIAO
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/5476.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.10663
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
19.246
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7715
Kappa 2 Am
3.8461
Kappa 3 Am
1.54304
Num Hdonors
2
Num Chains
5
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
7.518
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.523
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.763
Es Sum S Ch3
1.835
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-304.394
Jurs Dpsa 3
63.1473
Jurs Fnsa 1
0.87591
Jurs Fnsa 2
-1.41444
Jurs Fnsa 3
-0.14294
Jurs Fpsa 1
0.12408
Jurs Fpsa 2
0.09639
Jurs Fpsa 3
0.01303
Jurs Pnsa 1
354.632
Jurs Pnsa 2
-572.659
Jurs Pnsa 3
-57.8691
Jurs Ppsa 1
50.2375
Jurs Ppsa 3
5.27819
Jurs Wnsa 1
143.579
Jurs Wnsa 2
-231.852
Jurs Wnsa 3
-23.4294
Jurs Wpsa 1
20.3396
Jurs Wpsa 3
2.13697
Num Pi Bonds
0
Tcm Name En
Tall Hymenodictyon
Admet Psa 2 D
76.232
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
2
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
4
Num H Donors
2
Admet Alog P98
2.81
Admet Ext Ppb
0.266191
Drug Likeness
0.603
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
16
Organic Count
19
Rad Of Gyration
2.81438
Shadow Xyfrac
0.63655
Shadow Xzfrac
0.82352
Shadow Yzfrac
0.78306
Strain Energy
29.86
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
254.058
Molecular Sasa
411.108
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4645
Shadow Ylength
8.31611
Shadow Zlength
3.40009
Admet Bbb Level
2
Isomeric Smiles
CC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O
Molecular Savol
368.777
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.0102
Admet Solubility
-3.605
Canonical Smiles
CC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O
Minimized Energy
-3.36
Molecular Weight
254.060
Molecular Volume
183.5
Molecular Weight
254.237
Num Macro Chains
0
Molecular Formula
C15H10O4
Molecular Formula
C15H10O4
Molecular Formula
C15H10O4
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.815
Admet Ext Hepatotoxic
1.07409
Admet Unknown Alog P98
0
Molecular Surface Area
239.3
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.343
Admet Ext Ppb Applicability#Md
8.64063
Fda Maximum Daily Dose (Fdamdd)
0.919
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.4267
Admet Ext Ppb Applicability#Mdpvalue
0.999418
Molecular Fractional Polar Surface Area
0.311
Admet Ext Hepatotoxic Applicability#Md
8.44731
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001149
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.728309
Quantitative Estimate Of Drug Likeness（Qed）
0.559