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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12810
- Core Entity Id
- 17409
- Source Entity Count
- 1
- Preferred Name
- Bisindigotin
- Name En
- Pubchem Id
- 135545472
- Smiles Canonical
- O=C1C(c2[nH]c3ccccc3c2C2=c3ccccc3=N/C2=C2/Nc3ccccc3C2=O)=Nc2ccccc21
- Molecular Formula
- C32H18N4O2
- Molecular Weight
- 490.5220
- Inchikey
- LZGZSWNCEMPXSX-HYOGKJQXSA-N
- Inchi
- InChI=1S/C32H18N4O2/c37-31-19-11-3-7-15-23(19)35-29(31)27-25(17-9-1-5-13-21(17)33-27)26-18-10-2-6-14-22(18)34-28(26)30-32(38)20-12-4-8-16-24(20)36-30/h1-16,33,36H/b30-28-
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)C\5=C6C=CC=CC6=N/C5=C\7/C(=O)C8=CC=CC=C8N7
- Cas Id
- Ob Score
- 41.6570
- Mol Logp
- 4.8372
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3470
- Polar Surface Area
- 86.6800
- Molecular Volume
- 352.6000
- Alogp
- 5.4430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bisindigotin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Bisindigotin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bisindigotin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bisindigotin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
bisindigotin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
bisindigotin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大青叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Isatis indigotica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(3-((2Z)-2-(3-oxo-1H-indol-2-ylidene)indol-3-yl)-1H-indol-2-yl)indol-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3-((2Z)-2-(3-oxo-1H-indol-2-ylidene)indol-3-yl)-1H-indol-2-yl)indol-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
849613-34-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
849613-34-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL474468
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL474468
Role
alias
Source
HERB_v2
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
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大青叶Isatis indigotica2-(3-((2Z)-2-(3-oxo-1H-indol-2-ylidene)indol-3-yl)-1H-indol-2-yl)indol-3-one849613-34-9CHEMBL4744682.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018623
Tcmsp
MOL011100
Sym Map
SMIT12047
Pub Chem
135545472136861641
Tcmbank
TCMBANKIN041683
Etcm Ingredient
bisindigotin
Itcmdb Generated
ITX-INGREDIENT-87789008EF80
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.13569
Jx
1.39781
Jy
1.43083
Bic
0.68928
Cic
1.11222
Phi
4.14269
Sic
0.78806
Log D
5.443
Sc 0
38
Sc 1
45
Sc 2
68
Type
Other ingredients
Alog P
5.443
Chi 0
25.3797
Chi 1
18.6867
Chi 2
17.3047
In Ch I
InChI=1S/C32H18N4O2/c37-31-19-11-3-7-15-23(19)35-29(31)27-25(17-9-1-5-13-21(17)33-27)26-18-10-2-6-14-22(18)34-28(26)30-32(38)20-12-4-8-16-24(20)36-30/h1-16,33,36H/b30-28-
Mol Wt
490.5220000000002
Pmi X
440.553
Energy
186.93
Sc 3 C
16
Sc 3 P
104
Smiles
c1([H])c([H])c(C(=O)C(c2n([H])c(c([H])c([H])c([H])c3[H])c3c2C(\C(=C(\C(=O)c(c([H])c([H])c([H])c4[H])c45)/N5[H])\N=C6C([H])=C7[H])=C6C([H])=C7[H])=N8)c8c([H])c1[H]
Zagreb
226
37 Flag
37
Chi 3 C
2.36245
Chi 3 P
16.3944
Chi V 0
19.9485
Chi V 1
12.3621
Chi V 2
9.45453
C Count
32
Kappa 1
25.6899
Kappa 2
10.3702
Kappa 3
4.19378
Mol Log P
4.837200000000004
N Count
4
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
152.875
Chi 3 Ch
0
Dipole X
2.59533
Dipole Y
1.1082
Dipole Z
0.27703
Iac Mean
1.4313
In Ch Ikey
LZGZSWNCEMPXSX-HYOGKJQXSA-N
Is Chiral
0
Ob Score
41.65741.6571927741.657193
Suppress
0
Tcm Name
大青叶
Chi V 3 C
1.02597
Chi V 3 P
7.32655
Es Sum D O
27.139
Es Sum T N
0
E Adj Equ
719.354
E Adj Mag
963.895
Hba Count
4
Hbd Count
2
Iac Total
80.1532
Jurs Rasa
0.82262
Jurs Rncg
0.11875
Jurs Rncs
4.32631
Jurs Rpcg
0.18787
Jurs Rpcs
1.45205
Jurs Rpsa
0.17737
Jurs Sasa
647.986
Jurs Tasa
533.048
Jurs Tpsa
114.937
Num Atoms
38
Num Bonds
45
Num Rings
8
Shadow Xy
137.877
Shadow Xz
56.5977
Shadow Yz
38.884
Shadow Nu
4.77163
V Adj Equ
486.07
V Adj Mag
584.267
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/大青叶/structure/bisindigotin.mol2
Chi V 3 Ch
0
Dipole Mag
2.8356
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
9.707
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.7949
Kappa 2 Am
7.57025
Kappa 3 Am
2.85989
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
4
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
22.768
Es Sum Aa Nh
3.476
Es Sum Aaa C
1.802
Es Sum Aas C
4.036
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.844
Es Sum Dss C
3.57
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.321
Es Sum Sss N
0
Jurs Dpsa 1
-443.171
Jurs Dpsa 3
59.5645
Jurs Fnsa 1
0.84196
Jurs Fnsa 2
-2.03695
Jurs Fnsa 3
-0.07975
Jurs Fpsa 1
0.15803
Jurs Fpsa 2
0.1806
Jurs Fpsa 3
0.01217
Jurs Pnsa 1
545.579
Jurs Pnsa 2
-1319.91
Jurs Pnsa 3
-51.6735
Jurs Ppsa 1
102.407
Jurs Ppsa 3
7.89103
Jurs Wnsa 1
353.527
Jurs Wnsa 2
-855.284
Jurs Wnsa 3
-33.4837
Jurs Wpsa 1
66.3583
Jurs Wpsa 3
5.11327
Num Pi Bonds
0
Tcm Name En
Isatis indigotica
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
85.113
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
2
Es Count S Oh
0
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
6
Num H Donors
2
Admet Alog P98
5.443
Admet Ext Ppb
-1.237
Drug Likeness
0.347
Es Count Aa Ch
12
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
8
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
40
Organic Count
38
Rad Of Gyration
4.73842
Shadow Xyfrac
0.58984
Shadow Xzfrac
0.80978
Shadow Yzfrac
0.79375
Strain Energy
78.05
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
490.143
Molecular Sasa
703.808
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.262
Shadow Ylength
12.7999
Shadow Zlength
3.8272
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)C\5=C6C=CC=CC6=N/C5=C\7/C(=O)C8=CC=CC=C8N7
Molecular Savol
633.373
Molecule Weight
490.54
Num Atom Classes
38
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.9691
Admet Solubility
-8.042
Canonical Smiles
C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)C5=C6C=CC=CC6=NC5=C7C(=O)C8=CC=CC=C8N7
Herb Alias Names
2-(3-((2Z)-2-(3-oxo-1H-indol-2-ylidene)indol-3-yl)-1H-indol-2-yl)indol-3-one2-[3-[(2Z)-2-(3-oxo-1H-indol-2-ylidene)indol-3-yl]-1H-indol-2-yl]indol-3-oneCHEMBL474468849613-34-9
Minimized Energy
108.88
Molecular Weight
490.140
Molecular Volume
352.6
Molecular Weight
490.511
Num Macro Chains
0
Molecular Formula
C32H18N4O2
Molecular Formula
C32H18N4O2
Molecular Formula
C32H18N4O2
Num Rotatable Bonds
2
Num Aromatic Bonds
22
Num Aromatic Rings
4
Num Explicit Atoms
38
Num Explicit Bonds
45
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
2
Molecular Polar Sasa
125.119
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-8.643
Admet Ext Hepatotoxic
1.43023
Admet Unknown Alog P98
0
Molecular Surface Area
437.29
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
0
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
86.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.177
Admet Ext Ppb Applicability#Md
13.7163
Fda Maximum Daily Dose (Fdamdd)
0.994
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6477
Admet Ext Ppb Applicability#Mdpvalue
0.000362
Molecular Fractional Polar Surface Area
0.198
Admet Ext Hepatotoxic Applicability#Md
12.4354
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
2.5e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.281