ITCMDBv1
IngredientID 27885

Norcepharadione b

C18H13NO4

Back to Browse

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: 7Ingredient: 1Links: 7
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27885
Core Entity Id
34179
Source Entity Count
1
Preferred Name
Norcepharadione b
Name En
Pubchem Id
189168
Smiles Canonical
COc1cc2c3c(cc4ccccc4c3c1OC)NC(=O)C2=O
Molecular Formula
C18H13NO4
Molecular Weight
307.3050
Inchikey
BAGGDUOPTSQTHD-UHFFFAOYSA-N
Inchi
InChI=1S/C18H13NO4/c1-22-13-8-11-14-12(19-18(21)16(11)20)7-9-5-3-4-6-10(9)15(14)17(13)23-2/h3-8H,1-2H3,(H,19,21)
Isomeric Smiles
COC1=C(C2=C3C(=C1)C(=O)C(=O)NC3=CC4=CC=CC=C42)OC
Cas Id
Ob Score
Mol Logp
3.1450
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
2
Drug Likeness
0.5830
Polar Surface Area
64.6300
Molecular Volume
238.0400
Alogp
2.4540

Names

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

Name
Norcepharadione B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Norcepharadione B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Norcepharadione B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Norcepharadione b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Norcepharadione b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
norcepharadione B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2-Dimethoxy-4H-dibenzo[de,g]quinoline-4,5(6H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Dimethoxy-4H-dibenzo[de,g]quinoline-4,5(6H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-dimethoxy-4h-dibenzo[de,g]quinoline-4,5(6h)-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,2-dimethoxy-4h-dibenzo[de,g]quinoline-4,5(6h)-dione
Role
alias
Source
TCMBank
Preferred
No
Name
15,16-DIMETHOXY-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(16),2,4,6,8,13(17),14-HEPTAENE-11,12-DIONE
Role
alias
Source
TCMBank
Preferred
No
Name
15,16-DIMETHOXY-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(16),2,4,6,8,13(17),14-HEPTAENE-11,12-DIONE
Role
alias
Source
SymMap_v2
Preferred
No
Name
15,16-DIMETHOXY-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(17),2(7),3,5,8,13,15-HEPTAENE-11,12-DIONE
Role
alias
Source
SymMap_v2
Preferred
No
Name
15,16-DIMETHOXY-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(17),2(7),3,5,8,13,15-HEPTAENE-11,12-DIONE
Role
alias
Source
TCMBank
Preferred
No
Name
15,16-dimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
15,16-dimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
4CN-2031
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-2031
Role
alias
Source
SymMap_v2
Preferred
No
Name
4H-Dibenzo[de,g]quinoline-4,5(6H)-dione, 1,2-dimethoxy-
Role
alias
Source
SymMap_v2
Preferred
No
Name
4H-Dibenzo[de,g]quinoline-4,5(6H)-dione, 1,2-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-Dibenzo[de,g]quinoline-4,5(6H)-dione, 1,2-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-Dibenzo[de,g]quinoline-4,5(6H)-dione, 1,2-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
57576-41-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
57576-41-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
57576-41-7
Role
alias
Source
TCMBank
Preferred
No
Name
57576-41-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L4O6W
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L4O6W
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6OMU
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6OMU
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS028108617
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS028108617
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG01598744
Role
alias
Source
TCMBank
Preferred
No
Name
BG01598744
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL227414
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL227414
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL227414
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL227414
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK5A7091
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5A7091
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID80206205
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80206205
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID80206205
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80206205
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N3179
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3179
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-035-705-677
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-035-705-677
Role
alias
Source
TCMBank
Preferred
No
Name
Norcepharadione
Role
alias
Source
itcmdb_public
Preferred
No
Name
Norcepharadione B
Role
alias
Source
SymMap_v2
Preferred
No
Name
Norcepharadione B
Role
alias
Source
TCMBank
Preferred
No
Name
NorcepharadioneB
Role
alias
Source
HERB_v2
Preferred
No
Name
NorcepharadioneB
Role
alias
Source
itcmdb_public
Preferred
No
Name
W1102
Role
alias
Source
SymMap_v2
Preferred
No
Name
W1102
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC6017923
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC6017923
Role
alias
Source
SymMap_v2
Preferred
No
Name
norcepharadione
Role
alias
Source
SymMap_v2
Preferred
No
Name
norcepharadione
Role
alias
Source
HERB_v2
Preferred
No
Name
norcepharadione
Role
alias
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

Aliases

Additional names normalized into the restored final schema.

鱼腥草Houttuynia cordata1,2-Dimethoxy-4H-dibenzo[de,g]quinoline-4,5(6H)-dione15,16-DIMETHOXY-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(16),2,4,6,8,13(17),14-HEPTAENE-11,12-DIONE15,16-DIMETHOXY-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(17),2(7),3,5,8,13,15-HEPTAENE-11,12-DIONE15,16-dimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione4CN-20314H-Dibenzo[de,g]quinoline-4,5(6H)-dione, 1,2-dimethoxy-57576-41-7AC1L4O6WAC1Q6OMUAKOS028108617BG01598744CHEMBL227414CTK5A7091DTXSID80206205HY-N3179MolPort-035-705-677NorcepharadioneNorcepharadioneBW1102ZINC60179232.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
HBIN037309
Npass
NPC222561
Tcmid
15716
Sym Map
SMIT16902
Tcm Id
2233
Pub Chem
189168
Tcmbank
TCMBANKIN040256
Etcm Ingredient
Norcepharadione B
Itcmdb Generated
ITX-INGREDIENT-11FA6DE0DC6B

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.08878
Jx
2.25522
Jy
2.34142
Bic
0.79087
Cic
0.43478
Phi
2.93967
Sic
0.90388
Log D
2.455
Sc 0
23
Sc 1
26
Sc 2
39
Type
Other ingredients
Alog P
2.454
Chi 0
16.1375
Chi 1
11.1514
Chi 2
10.071
In Ch I
InChI=1S/C18H13NO4/c1-22-13-8-11-14-12(19-18(21)16(11)20)7-9-5-3-4-6-10(9)15(14)17(13)23-2/h3-8H,1-2H3,(H,19,21)
Mol Wt
307.3050000000001
Pmi X
251.473
Energy
100.23
Sc 3 C
10
Sc 3 P
59
Smiles
c1(OC([H])([H])[H])c([H])c2c(c(N([H])C(=O)C2=O)c([H])c(c([H])c([H])c([H])c3[H])c34)c4c1OC([H])([H])[H]
Zagreb
130
37 Flag
37
Chi 3 C
1.55862
Chi 3 P
9.46895
Chi V 0
12.5971
Chi V 1
7.11504
Chi V 2
5.33814
C Count
18
Kappa 1
16.4674
Kappa 2
6.37869
Kappa 3
2.528
Mol Log P
3.145000000000001
N Count
1
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
84.521
Chi 3 Ch
0
Dipole X
0.60427
Dipole Y
-5.00422
Dipole Z
0.00919
Iac Mean
1.52647
In Ch Ikey
BAGGDUOPTSQTHD-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
鱼腥草
Admet Bbb
-0.428
Chi V 3 C
0.63685
Chi V 3 P
4.16802
Es Sum D O
24.252
Es Sum T N
0
E Adj Equ
348.78
E Adj Mag
490.261
Hba Count
4
Hbd Count
1
Iac Total
54.9529
Jurs Rasa
0.69409
Jurs Rncg
0.18989
Jurs Rncs
3.0519
Jurs Rpcg
0.29835
Jurs Rpcs
2.81039
Jurs Rpsa
0.3059
Jurs Sasa
462.105
Jurs Tasa
320.747
Jurs Tpsa
141.358
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
86.5089
Shadow Xz
34.099
Shadow Yz
32.1805
Shadow Nu
3.26127
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/norcepharadione B.mol2
Reference
1521, 2428, 2713
Chi V 3 Ch
0
Dipole Mag
5.04057
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
0
Es Sum Ss O
10.923
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.8723
Kappa 2 Am
4.87391
Kappa 3 Am
1.80796
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
11.196
Es Sum Aa Nh
0
Es Sum Aaa C
3.336
Es Sum Aas C
1.926
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.209
Es Sum S Ch3
3.069
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.67
Es Sum Sss N
0
Jurs Dpsa 1
-129.282
Jurs Dpsa 3
55.493
Jurs Fnsa 1
0.63988
Jurs Fnsa 2
-1.16781
Jurs Fnsa 3
-0.09473
Jurs Fpsa 1
0.36011
Jurs Fpsa 2
0.34801
Jurs Fpsa 3
0.02536
Jurs Pnsa 1
295.694
Jurs Pnsa 2
-539.648
Jurs Pnsa 3
-43.7739
Jurs Ppsa 1
166.412
Jurs Ppsa 3
11.7192
Jurs Wnsa 1
136.641
Jurs Wnsa 2
-249.374
Jurs Wnsa 3
-20.2281
Jurs Wpsa 1
76.8996
Jurs Wpsa 3
5.41548
Num Pi Bonds
0
Tcm Name En
Houttuynia cordata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
65.272
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
0
Es Count Ss O
2
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
2.454
Admet Ext Ppb
1.86735
Drug Likeness
0.583
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
4
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
2
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
4
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
20
Organic Count
23
Rad Of Gyration
3.12196
Shadow Xyfrac
0.66646
Shadow Xzfrac
0.8079
Shadow Yzfrac
0.80853
Strain Energy
66.1
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
307.084
Molecular Sasa
479.543
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.7323
Shadow Ylength
11.0637
Shadow Zlength
3.59745
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C2=C3C(=C1)C(=O)C(=O)NC3=CC4=CC=CC=C42)OC
Molecular Savol
428.151
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.09598
Admet Solubility
-4.829
Canonical Smiles
COC1=C(C2=C3C(=C1)C(=O)C(=O)NC3=CC4=CC=CC=C42)OC
Herb Alias Names
57576-41-7norcepharadione15,16-dimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dioneNorcepharadioneB1,2-Dimethoxy-4H-dibenzo[de,g]quinoline-4,5(6H)-dioneNorcepharadione4H-Dibenzo[de,g]quinoline-4,5(6H)-dione, 1,2-dimethoxy-CHEMBL227414DTXSID80206205HY-N3179
Minimized Energy
34.13
Molecular Weight
307.080
Molecular Volume
238.04
Molecular Weight
307.3
Num Macro Chains
0
Molecular Formula
C18H13NO4
Molecular Formula
C18H13NO4
Molecular Formula
C18H13NO4
Num Rotatable Bonds
2
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
23
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
97.4785
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.761
Admet Ext Hepatotoxic
2.96109
Admet Unknown Alog P98
0
Molecular Surface Area
291.67
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
64.63
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.203
Admet Ext Ppb Applicability#Md
14.2142
Fda Maximum Daily Dose (Fdamdd)
0.625
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.3261
Admet Ext Ppb Applicability#Mdpvalue
3.9e-05
Molecular Fractional Polar Surface Area
0.221
Admet Ext Hepatotoxic Applicability#Md
10.6003
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.020422
Quantitative Estimate Of Drug Likeness（Qed）
0.583