Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16772
- Core Entity Id
- 21812
- Source Entity Count
- 1
- Preferred Name
- Deoxyvasicinone
- Name En
- Pubchem Id
- 68261
- Smiles Canonical
- C1CC2=NC3=CC=CC=C3C(=O)N2C1
- Molecular Formula
- C11H10N2O
- Molecular Weight
- 186.2140
- Inchikey
- VARHXCYGZKSOOO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2
- Isomeric Smiles
- C1CC2=NC3=CC=CC=C3C(=O)N2C1
- Cas Id
- 530-53-0
- Ob Score
- 56.2937
- Mol Logp
- 1.3427
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6220
- Polar Surface Area
- 32.6700
- Molecular Volume
- 144.0500
- Alogp
- 1.2900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deoxyvasicinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deoxyvasicinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deoxyvasicinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Deoxyvasicinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,2,3,10-tetrahydro-pyrrolo[2,1-b]quinazolin-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Trimethylene-4-quinazolone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Trimethylene-4-quinazolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Trimethylene-4-quinazolone
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one\n2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one\n2,3-Dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3H-Quinazolin-4-one, 2,3-trimethyleno
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydropyrrolidino[2,1-b]quinazolin-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-1561
Role
alias
Source
TCMBank
Preferred
No
Name
530-53-0
Role
alias
Source
HERB_v2
Preferred
No
Name
530-53-0
Role
alias
Source
TCMBank
Preferred
No
Name
530-53-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L29DJ
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q1HJF
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6FYI
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS002210198
Role
alias
Source
TCMBank
Preferred
No
Name
BBL028460
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-02943
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-1382
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50244216
Role
alias
Source
TCMBank
Preferred
No
Name
BG00602365
Role
alias
Source
TCMBank
Preferred
No
Name
C10659
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4435
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4435
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4435
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL456881
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL456881
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL456881
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90201049
Role
alias
Source
TCMBank
Preferred
No
Name
Desoxyvasicinon
Role
alias
Source
TCMBank
Preferred
No
Name
FCH831074
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2507B03
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-8877508828
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00247051
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000088451
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-489-741
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 159478
Role
alias
Source
TCMBank
Preferred
No
Name
Pegenone
Role
alias
Source
HERB_v2
Preferred
No
Name
Pegenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyrrolo(2,1-b)quinazolin-9(1H)-one, 2,3-dihydro-
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrrolo[2,1-b]quinazolin-9(1H)-one, 2,3-dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrrolo[2,1-b]quinazolin-9(1H)-one, 2,3-dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL864139
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000024071
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000434191
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000434191-1
Role
alias
Source
TCMBank
Preferred
No
Name
ST50135008
Role
alias
Source
TCMBank
Preferred
No
Name
STL373117
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-00997
Role
alias
Source
TCMBank
Preferred
No
Name
VARHXCYGZKSOOO-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
W1018
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00226366
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC226366
Role
alias
Source
TCMBank
Preferred
No
Name
cid_68261
Role
alias
Source
TCMBank
Preferred
No
Name
deoxyvasicinone
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Dihydropyrrolo,[2,1-B],Quinazolin-9(1H)-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,3-dihydropyrrolo [2,1-b] quinazolin-9(1H)-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-dihydropyrrolo,[2,1-b],quinazolin-9(1h)-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
青黛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Isatis indigotica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indigo Naturalis
Role
TCM_name_en
Source
TCMBank
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
Name
板蓝根;骆驼蒿;骆驼蓬;骆驼蓬子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUO TUO HAO;LUO TUO PENG;LUO TUO PENG ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Isatis indigotica;Little Peganum ;Common Peganum;Common Peganum Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2,3,10-tetrahydro-pyrrolo[2,1-b]quinazolin-9-one1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one2,3-Dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one2,3-Trimethylene-4-quinazolone2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one\n2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one\n2,3-Dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one3H-Quinazolin-4-one, 2,3-trimethyleno4-hydropyrrolidino[2,1-b]quinazolin-5-one4CN-1561530-53-0AC1L29DJAC1Q1HJFAC1Q6FYIAKOS002210198BBL028460BB_NC-02943BB_NC-1382BDBM50244216BG00602365C10659CHEBI:4435CHEMBL456881DTXSID90201049DesoxyvasicinonFCH831074HMS2507B03InChI=1/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7HMCULE-8877508828MFCD00247051MLS000088451MolPort-000-489-741NSC 159478PegenonePyrrolo(2,1-b)quinazolin-9(1H)-one, 2,3-dihydro-Pyrrolo[2,1-b]quinazolin-9(1H)-one, 2,3-dihydro-SCHEMBL864139SMR000024071SR-01000434191SR-01000434191-1ST50135008STL373117STOCK1N-00997VARHXCYGZKSOOO-UHFFFAOYSA-NW1018ZINC00226366ZINC226366cid_682612,3-Dihydropyrrolo,[2,1-B],Quinazolin-9(1H)-One2,3-dihydropyrrolo [2,1-b] quinazolin-9(1H)-one青黛Isatis indigoticaIndigo Naturalis2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal板蓝根;骆驼蒿;骆驼蓬;骆驼蓬子LUO TUO HAO;LUO TUO PENG;LUO TUO PENG ZIIsatis indigotica;Little Peganum ;Common Peganum;Common Peganum Seed
Cross References
Trusted external identifiers retained for this final record.
Cas
530-53-0
Herb
HBIN023402HBIN004027
Npass
NPC207428
Tcmid
5218
Tcmsp
MOL000135MOL011333
Sym Map
SMIT02801SMIT15008SMIT12253
Pub Chem
68261
Tcmbank
TCMBANKIN013916TCMBANKIN013558TCMBANKIN031931TCMBANKIN050566
Itcmdb Generated
ITX-INGREDIENT-CBF160ED7EB3ITX-INGREDIENT-5187B8AB3DA4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.52164
Jx
2.13178
Jy
2.21782
Bic
0.80177
Cic
0.28571
Phi
1.47649
Sic
0.92495
Log D
1.29
Sc 0
14
Sc 1
16
Sc 2
23
Type
Other ingredients
Alog P
1.29
Chi 0
9.5436
Chi 1
6.86017
Chi 2
6.15804
In Ch I
InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2
Mol Wt
186.2139999999999
Pmi X
45.5043
Cas Id
530-53-0
Energy
26.66
Sc 3 C
5
Sc 3 P
33
Smiles
C1CC2=NC3=CC=CC=C3C(=O)N2C1
Zagreb
78
37 Flag
37
Chi 3 C
0.79794
Chi 3 P
5.64193
Chi V 0
7.73339
Chi V 1
4.84568
Chi V 2
3.60552
C Count
11
Kappa 1
9.24218
Kappa 2
3.53875
Kappa 3
1.45454
Mol Log P
1.3427
N Count
2
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
52.669
Chi 3 Ch
0
Dipole X
0.05073
Dipole Y
-0.85513
Dipole Z
-0.05687
Iac Mean
1.53191
In Ch Ikey
VARHXCYGZKSOOO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
56.2937266656.29372756.294
Suppress
1
Tcm Name
青黛
Admet Bbb
-0.261
Chi V 3 C
0.33212
Chi V 3 P
2.72279
Es Sum D O
11.943
Es Sum T N
0
E Adj Equ
173.925
E Adj Mag
254.084
Hba Count
2
Hbd Count
0
Iac Total
36.7661
Jurs Rasa
0.79799
Jurs Rncg
0.27179
Jurs Rncs
10.6585
Jurs Rpcg
0.48287
Jurs Rpcs
4.43186
Jurs Rpsa
0.202
Jurs Sasa
330.512
Jurs Tasa
263.747
Jurs Tpsa
66.7658
Num Atoms
14
Num Bonds
16
Num Rings
3
Shadow Xy
52.6393
Shadow Xz
30.419
Shadow Yz
20.4755
Shadow Nu
2.67169
Tcm Name2
Isatis indigotica
V Adj Equ
125.845
V Adj Mag
160
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/青黛/Isatis indigotica/structure/2,3-dihydropyrrolo [2,1-b] quinazolin-9(1H)-one.mol2
Chi V 3 Ch
0
Dipole Mag
0.85851
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
4.479
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.7351
Kappa 2 Am
2.67236
Kappa 3 Am
1.02151
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.541
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.559
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.052
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.793
Jurs Dpsa 1
-121.834
Jurs Dpsa 3
27.7745
Jurs Fnsa 1
0.68431
Jurs Fnsa 2
-0.68275
Jurs Fnsa 3
-0.06916
Jurs Fpsa 1
0.31568
Jurs Fpsa 2
0.16533
Jurs Fpsa 3
0.01487
Jurs Pnsa 1
226.173
Jurs Pnsa 2
-225.656
Jurs Pnsa 3
-22.8571
Jurs Ppsa 1
104.339
Jurs Ppsa 3
4.91747
Jurs Wnsa 1
74.753
Jurs Wnsa 2
-74.5823
Jurs Wnsa 3
-7.55454
Jurs Wpsa 1
34.4854
Jurs Wpsa 3
1.62528
Num Pi Bonds
0
Tcm Name En
Indigo Naturalis
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
31.976
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
2.796
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
3
Num H Donors
0
Admet Alog P98
1.29
Admet Ext Ppb
-3.09044
Drug Likeness
0.622
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
0
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
3
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
15
Organic Count
14
Rad Of Gyration
2.22358
Shadow Xyfrac
0.70478
Shadow Xzfrac
0.75769
Shadow Yzfrac
0.73243
Strain Energy
15.62
Es Count Ss Ch2
3
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
186.079
Molecular Sasa
357.499
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3567
Shadow Ylength
7.21166
Shadow Zlength
3.87643
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
C1CC2=NC3=CC=CC=C3C(=O)N2C1
Molecular Savol
316.141
Molecule Weight
186.23
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.21837
Admet Solubility
-2.656
Canonical Smiles
C1CC2=NC3=CC=CC=C3C(=O)N2C1
Herb Alias Names
530-53-02,3-Trimethylene-4-quinazolone2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one2,3-Dihydro-1H-pyrrolo[2,1-b]quinazolin-9-onePegenone1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-oneCHEBI:4435CHEMBL456881Pyrrolo[2,1-b]quinazolin-9(1H)-one, 2,3-dihydro-
Minimized Energy
11.04
Molecular Volume
144.05
Molecular Weight
186.21
Molecule Formula
C11H10N2O
Num Macro Chains
0
Molecular Formula
C11H10N2O
Molecular Formula
C11H10N2O
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2801.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
47.8062
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.691
Admet Ext Hepatotoxic
-4.13456
Admet Unknown Alog P98
0
Molecular Surface Area
181.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
32.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.133
Admet Ext Ppb Applicability#Md
10.7335
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7351
Admet Ext Ppb Applicability#Mdpvalue
0.624748
Molecular Fractional Polar Surface Area
0.18
Admet Ext Hepatotoxic Applicability#Md
10.0916
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005173
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.073574