ITCMDBv1
IngredientID 31207

Qingdainone

C23H13N3O2

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31207
Core Entity Id
37873
Source Entity Count
1
Preferred Name
Qingdainone
Name En
Pubchem Id
3035728
Smiles Canonical
O=C1/C(=c2/c3ccccc3n3c(=O)c4ccccc4nc23)Nc2ccccc21
Molecular Formula
C23H13N3O2
Molecular Weight
363.3760
Inchikey
DXENDDMPDZMHSQ-FMQUCBEESA-N
Inchi
InChI=1S/C23H13N3O2/c27-21-13-7-1-4-10-16(13)24-20(21)19-15-9-3-6-12-18(15)26-22(19)25-17-11-5-2-8-14(17)23(26)28/h1-12,24H/b20-19+
Isomeric Smiles
C1=CC=C2C(=C1)C(=O)/C(=C\3/C4=CC=CC=C4N5C3=NC6=CC=CC=C6C5=O)/N2
Cas Id
Ob Score
Mol Logp
3.1364
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
0
Drug Likeness
0.4590
Polar Surface Area
61.7700
Molecular Volume
255.5300
Alogp
3.5370

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Qingdainone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Qingdainone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Qingdainone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Qingdainone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Qingdainone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Qingdainone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
大青叶; 蓼蓝果; 马蓝叶; 蓼蓝叶; 欧州菘蓝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
板蓝根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA QING YE; LIAO LAN GUO; MA LAN YE; LIAO LAN YE; OU ZHOU SONG LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indigo-coloured Woad Leaf; Indigoplant Fruit; Common Baphicacanthus Leaf; Indigoplant Leaf; Dyers Woad
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Isatis indigotica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(6E)-6-(3-oxo-1H-indol-2-ylidene)indolo[2,1-b]quinazolin-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6E)-6-(3-oxo-1H-indol-2-ylidene)indolo[2,1-b]quinazolin-12-one
Role
alias
Source
HERB_v2
Preferred
No
Name
97457-31-3
Role
alias
Source
HERB_v2
Preferred
No
Name
97457-31-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734003
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734003
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50195875
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50195875
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL375647
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL375647
Role
alias
Source
itcmdb_public
Preferred
No
Name
Candidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Candidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Indolo(2,1-b)quinazolin-12(6H)-one, 6-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indolo(2,1-b)quinazolin-12(6H)-one, 6-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18137711
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18137711
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
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; 蓼蓝果; 马蓝叶; 蓼蓝叶; 欧州菘蓝板蓝根DA QING YE; LIAO LAN GUO; MA LAN YE; LIAO LAN YE; OU ZHOU SONG LANIndigo-coloured Woad Leaf; Indigoplant Fruit; Common Baphicacanthus Leaf; Indigoplant Leaf; Dyers WoadIsatis indigotica(6E)-6-(3-oxo-1H-indol-2-ylidene)indolo[2,1-b]quinazolin-12-one97457-31-3AKOS040734003BDBM50195875CHEMBL375647CandidineIndolo(2,1-b)quinazolin-12(6H)-one, 6-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-SCHEMBL181377112.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
HBIN041439
Tcmid
18273
Sym Map
SMIT26371
Tcm Id
1433
Pub Chem
3035728
Tcmbank
TCMBANKIN045700TCMBANKIN053292
Etcm Ingredient
Qingdainone
Itcmdb Generated
ITX-INGREDIENT-2B991E7F4017ITX-INGREDIENT-7E7FF9FB2D7CITX-INGREDIENT-9EC8C0200614

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.38683
Jx
1.62391
Jy
1.67416
Bic
0.61316
Cic
1.42051
Phi
2.84069
Sic
0.70451
Log D
3.537
Sc 0
28
Sc 1
33
Sc 2
50
Type
Other ingredients
Alog P
3.537
Chi 0
18.8277
Chi 1
13.7372
Chi 2
12.701
In Ch I
InChI=1S/C23H13N3O2/c27-21-13-7-1-4-10-16(13)24-20(21)19-15-9-3-6-12-18(15)26-22(19)25-17-11-5-2-8-14(17)23(26)28/h1-12,24H/b20-19+
Mol Wt
363.3760000000001
Pmi X
282.102283.016
Energy
85.4486.05
Sc 3 C
12
Sc 3 P
77
Smiles
c1([H])c(C(=O)N2C(\C(=C(\N([H])c(c([H])c([H])c([H])c3[H])c34)/C4=O)\c5c2c([H])c([H])c([H])c5[H])=N6)c6c([H])c([H])c1[H]c1([H])c([H])c(C(=O)N2C(\C(=C(/C(=O)c(c([H])c([H])c([H])c3[H])c34)\N4[H])\c5c2c([H])c([H])c([H])c5[H])=N6)c6c([H])c1[H]
Zagreb
166
37 Flag
37
Chi 3 C
1.75695
Chi 3 P
12.0655
Chi V 0
14.6391
Chi V 1
9.00833
Chi V 2
6.85997
C Count
23
Kappa 1
18.7438
Kappa 2
7.30079
Kappa 3
2.85039
Mol Log P
3.136400000000002
N Count
3
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
107.626
Chi 3 Ch
0
Dipole X
1.116192.28041
Dipole Y
0.068052.07179
Dipole Z
0.003480.00876
Iac Mean
1.48188
In Ch Ikey
DXENDDMPDZMHSQ-FMQUCBEESA-N
Is Chiral
0
Suppress
0
Tcm Name
大青叶; 蓼蓝果; 马蓝叶; 蓼蓝叶; 欧州菘蓝板蓝根
Admet Bbb
-0.043
Chi V 3 C
0.74535
Chi V 3 P
5.32202
Es Sum D O
26.354
Es Sum T N
0
E Adj Equ
481.926
E Adj Mag
664.386
Hba Count
3
Hbd Count
1
Iac Total
60.7571
Jurs Rasa
0.818250.82249
Jurs Rncg
0.15165
Jurs Rncs
3.93228
Jurs Rpcg
0.2565
Jurs Rpcs
2.29221
Jurs Rpsa
0.17750.18174
Jurs Sasa
520.977524.459
Jurs Tasa
426.294431.366
Jurs Tpsa
93.093194.6831
Num Atoms
28
Num Bonds
33
Num Rings
6
Shadow Xy
101.4101.622
Shadow Xz
41.907641.934
Shadow Yz
31.957131.9646
Shadow Nu
4.304084.32695
Tcm Name2
DA QING YE; LIAO LAN GUO; MA LAN YE; LIAO LAN YE; OU ZHOU SONG LAN
V Adj Equ
326.733
V Adj Mag
398.93
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/板蓝根/structure/qingdainone.mol2/TCM_database/2003_3d_all/7184.mol2
Reference
21, 660
Chi V 3 Ch
0
Dipole Mag
2.281432.35336
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
4.767
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.1053
Kappa 2 Am
5.26565
Kappa 3 Am
1.90941
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
22.305
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.145
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.401
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.25
Es Sum Sss N
1.609
Jurs Dpsa 1
-374.23-376.061
Jurs Dpsa 3
48.342948.3903
Jurs Fnsa 1
0.856770.86091
Jurs Fnsa 2
-1.62353-1.63138
Jurs Fnsa 3
-0.07765-0.07845
Jurs Fpsa 1
0.139080.14322
Jurs Fpsa 2
0.139720.14388
Jurs Fpsa 3
0.014430.01453
Jurs Pnsa 1
448.519449.344
Jurs Pnsa 2
-849.907-851.471
Jurs Pnsa 3
-40.7207-40.8704
Jurs Ppsa 1
72.457975.1146
Jurs Ppsa 3
7.519857.62214
Jurs Wnsa 1
233.668235.663
Jurs Wnsa 2
-442.782-446.561
Jurs Wnsa 3
-21.2925-21.3563
Jurs Wpsa 1
37.748939.3946
Jurs Wpsa 3
3.917673.9975
Num Pi Bonds
0
Tcm Name En
Indigo-coloured Woad Leaf; Indigoplant Fruit; Common Baphicacanthus Leaf; Indigoplant Leaf; Dyers WoadIsatis indigotica
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
62.087
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
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
5
Num H Donors
1
Admet Alog P98
3.537
Admet Ext Ppb
1.93309
Drug Likeness
0.459
Es Count Aa Ch
12
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
0
Es Count Dss C
5
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
30
Organic Count
28
Rad Of Gyration
3.879623.88349
Shadow Xyfrac
0.601110.60577
Shadow Xzfrac
0.834830.83633
Shadow Yzfrac
0.81992
Strain Energy
47.3848.02
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
363.101
Molecular Sasa
541.876
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.685714.7426
Shadow Ylength
11.42311.4421
Shadow Zlength
3.407153.41205
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C2C(=C1)C(=O)/C(=C\3/C4=CC=CC=C4N5C3=NC6=CC=CC=C6C5=O)/N2
Molecular Savol
486.921
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.69264
Admet Solubility
-5.893
Canonical Smiles
C1=CC=C2C(=C1)C(=O)C(=C3C4=CC=CC=C4N5C3=NC6=CC=CC=C6C5=O)N2
Herb Alias Names
97457-31-3(6E)-6-(3-oxo-1H-indol-2-ylidene)indolo[2,1-b]quinazolin-12-oneCHEMBL375647CandidineIndolo(2,1-b)quinazolin-12(6H)-one, 6-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-(6E)-6-(3-oxo-1H-indol-2-ylidene)indolo(2,1-b)quinazolin-12-oneSCHEMBL18137711BDBM50195875AKOS040734003
Minimized Energy
38.0338.06
Molecular Weight
363.100
Molecular Volume
255.53256.22
Molecular Weight
363.368
Num Macro Chains
0
Molecular Formula
C23H13N3O2
Molecular Formula
C23H13N3O2
Molecular Formula
C23H13N3O2
Num Rotatable Bonds
0
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
28
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
0
Molecular Polar Sasa
89.7327
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.001
Admet Ext Hepatotoxic
-0.372676
Admet Unknown Alog P98
0
Molecular Surface Area
321.32
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
5
Molecular Polar Surface Area
61.77
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.165
Admet Ext Ppb Applicability#Md
11.8079
Fda Maximum Daily Dose (Fdamdd)
0.977
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.8338
Admet Ext Ppb Applicability#Mdpvalue
0.142049
Molecular Fractional Polar Surface Area
0.192
Admet Ext Hepatotoxic Applicability#Md
10.8268
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.029993
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.010596
Quantitative Estimate Of Drug Likeness（Qed）
0.484