Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22311
- Core Entity Id
- 27983
- Source Entity Count
- 1
- Preferred Name
- Isaindigotone
- Name En
- Pubchem Id
- 135433966
- Smiles Canonical
- COc1cc(/C=C2\CCn3c2nc2ccccc2c3=O)cc(OC)c1O
- Molecular Formula
- C20H18N2O4
- Molecular Weight
- 350.3740
- Inchikey
- UBCUTNIGHUVICE-UKTHLTGXSA-N
- Inchi
- InChI=1S/C20H18N2O4/c1-25-16-10-12(11-17(26-2)18(16)23)9-13-7-8-22-19(13)21-15-6-4-3-5-14(15)20(22)24/h3-6,9-11,23H,7-8H2,1-2H3/b13-9+
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)/C=C/2\CCN3C2=NC4=CC=CC=C4C3=O
- Cas Id
- 189316-00-5
- Ob Score
- Mol Logp
- 3.0636
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7860
- Polar Surface Area
- 71.3600
- Molecular Volume
- 266.1600
- Alogp
- 2.9270
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-isaindigotone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-isaindigotone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isaindigotone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isaindigotone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
板蓝根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Isatis indigotica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3E)-3-((4-hydroxy-3,5-dimethoxyphenyl)methylidene)-1,2-dihydropyrrolo(2,1-b)quinazolin-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
189316-00-5
Role
alias
Source
HERB_v2
Preferred
No
Name
189316-00-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50250921
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50250921
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL518103
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL518103
Role
alias
Source
itcmdb_public
Preferred
No
Name
EX-A9656
Role
alias
Source
itcmdb_public
Preferred
No
Name
EX-A9656
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.
(-)-isaindigotone板蓝根Isatis indigotica(3E)-3-((4-hydroxy-3,5-dimethoxyphenyl)methylidene)-1,2-dihydropyrrolo(2,1-b)quinazolin-9-one(3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one189316-00-5BDBM50250921CHEMBL518103EX-A96562.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.
Cas
189316-00-5
Herb
HBIN030356
Tcm Id
3550
Pub Chem
135433966
Tcmbank
TCMBANKIN002339TCMBANKIN008472
Etcm Ingredient
(-)-isaindigotone
Itcmdb Generated
ITX-INGREDIENT-1DC1EB0785A9ITX-INGREDIENT-73882FFA72B9
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.16197
Jx
1.72316
Jy
1.80218
Bic
0.79307
Cic
0.53846
Phi
4.15978
Sic
0.88544
Log D
2.923
Sc 0
26
Sc 1
29
Sc 2
42
Alog P
2.927
Chi 0
18.2588
Chi 1
12.6177
Chi 2
11.2373
In Ch I
InChI=1S/C20H18N2O4/c1-25-16-10-12(11-17(26-2)18(16)23)9-13-7-8-22-19(13)21-15-6-4-3-5-14(15)20(22)24/h3-6,9-11,23H,7-8H2,1-2H3/b13-9+
Mol Wt
350.3740000000001
Pmi X
167.333
Cas Id
189316-00-5
Energy
47.59
Sc 3 C
10
Sc 3 P
60
Smiles
c1([H])c([H])c(C(=O)N2C(\C(=C([H])\c3c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c3[H])\C([H])([H])C2([H])[H])=N4)c4c([H])c1[H]
Zagreb
142
37 Flag
37
Chi 3 C
1.66393
Chi 3 P
10.3638
Chi V 0
14.522
Chi V 1
8.27608
Chi V 2
6.10295
C Count
20
Kappa 1
19.3222
Kappa 2
8.16326
Kappa 3
3.68
Mol Log P
3.063600000000001
N Count
2
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
97.436
Chi 3 Ch
0
Dipole X
6.40626
Dipole Y
-0.10721
Dipole Z
0.0025
Iac Mean
1.56176
In Ch Ikey
UBCUTNIGHUVICE-UKTHLTGXSA-N
Is Chiral
0
Tcm Name
板蓝根
Admet Bbb
-0.367
Chi V 3 C
0.68345
Chi V 3 P
4.59662
Es Sum D O
12.686
Es Sum T N
0
E Adj Equ
394.108
E Adj Mag
536.955
Hba Count
4
Hbd Count
1
Iac Total
68.7178
Jurs Rasa
0.73476
Jurs Rncg
0.16705
Jurs Rncs
7.26699
Jurs Rpcg
0.25754
Jurs Rpcs
2.23933
Jurs Rpsa
0.26523
Jurs Sasa
539.747
Jurs Tasa
396.586
Jurs Tpsa
143.161
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
100.179
Shadow Xz
45.8012
Shadow Yz
28.9595
Shadow Nu
4.73715
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/板蓝根/structure/(-)-isaindigotone.mol2
Chi V 3 Ch
0
Dipole Mag
6.40715
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
4.679
Es Sum S Oh
10.058
Es Sum Ss O
10.417
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.6568
Kappa 2 Am
6.4931
Kappa 3 Am
2.77479
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
10.827
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.755
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.948
Es Sum Dss C
1.622
Es Sum S Ch3
2.979
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.711
Jurs Dpsa 1
-134.949
Jurs Dpsa 3
63.2584
Jurs Fnsa 1
0.62501
Jurs Fnsa 2
-1.33262
Jurs Fnsa 3
-0.09423
Jurs Fpsa 1
0.37498
Jurs Fpsa 2
0.36859
Jurs Fpsa 3
0.02297
Jurs Pnsa 1
337.348
Jurs Pnsa 2
-719.274
Jurs Pnsa 3
-50.8556
Jurs Ppsa 1
202.399
Jurs Ppsa 3
12.4028
Jurs Wnsa 1
182.082
Jurs Wnsa 2
-388.226
Jurs Wnsa 3
-27.4491
Jurs Wpsa 1
109.244
Jurs Wpsa 3
6.69437
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
70.652
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
1
Es Count S Oh
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.313
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
1
Admet Alog P98
2.927
Admet Ext Ppb
4.8609
Drug Likeness
0.786
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
21
Organic Count
26
Rad Of Gyration
4.35707
Shadow Xyfrac
0.59399
Shadow Xzfrac
0.83264
Shadow Yzfrac
0.81341
Strain Energy
33.62
Es Count Ss Ch2
2
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
350.127
Molecular Sasa
554.192
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.1424
Shadow Ylength
10.4479
Shadow Zlength
3.4076
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C/2\CCN3C2=NC4=CC=CC=C4C3=O
Molecular Savol
490.424
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.55512
Admet Solubility
-4.199
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C=C2CCN3C2=NC4=CC=CC=C4C3=O
Herb Alias Names
CHEMBL518103189316-00-5(3E)-3-((4-hydroxy-3,5-dimethoxyphenyl)methylidene)-1,2-dihydropyrrolo(2,1-b)quinazolin-9-one(3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-oneEX-A9656BDBM50250921
Minimized Energy
13.97
Molecular Weight
350.130
Molecular Volume
266.16
Molecular Weight
350.368
Num Macro Chains
0
Molecular Formula
C20H18N2O4
Molecular Formula
C20H18N2O4
Molecular Formula
C20H18N2O4
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
95.3691
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.796
Admet Ext Hepatotoxic
-2.95264
Admet Unknown Alog P98
0
Molecular Surface Area
349.45
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
71.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.172
Admet Ext Ppb Applicability#Md
14.1559
Fda Maximum Daily Dose (Fdamdd)
0.703
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6723
Admet Ext Ppb Applicability#Mdpvalue
5.1e-05
Molecular Fractional Polar Surface Area
0.204
Admet Ext Hepatotoxic Applicability#Md
13.9819
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000655
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.786