Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14070
- Core Entity Id
- 18807
- Source Entity Count
- 1
- Preferred Name
- Cepharadione b
- Name En
- Pubchem Id
- 189151
- Smiles Canonical
- COc1cc2c3c(cc4ccccc4c3c1OC)N(C)C(=O)C2=O
- Molecular Formula
- C19H15NO4
- Molecular Weight
- 321.3320
- Inchikey
- AFKGBLKLNRDQFN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H15NO4/c1-20-13-8-10-6-4-5-7-11(10)16-15(13)12(17(21)19(20)22)9-14(23-2)18(16)24-3/h4-9H,1-3H3
- Isomeric Smiles
- CN1C2=CC3=CC=CC=C3C4=C2C(=CC(=C4OC)OC)C(=O)C1=O
- Cas Id
- 55610-02-1
- Ob Score
- 23.0829
- Mol Logp
- 3.1693
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5370
- Polar Surface Area
- 55.8400
- Molecular Volume
- 259.6500
- Alogp
- 2.6600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cepharadione B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cepharadione B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cepharadione b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cepharadione b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cepharadione 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-6-METHYL-4H-DIBENZO(DE,G)QUINOLINE-4,5-DIONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-DIMETHOXY-6-METHYL-4H-DIBENZO(DE,G)QUINOLINE-4,5-DIONE
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline-4,5 -dione
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline-4,5(6H)-dione, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline-4,5(6H)-dione, 9CI
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline-4,5(6H)-dione, 9CI
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-dimethoxy-6-methyl-4h -dibenzo[ de,g]quinoline-4,5( 6h)-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-dimethoxy-6-methyl-4h-dibenzo[de,g]quinoline-4,5(6h)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-dimethoxy-6-methyl-4h-dibenzo[de,g]quinoline-4,5(6h)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
15,16-DIMETHOXY-10-METHYL-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-METHYL-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(17),2,4,6,8,13,15-HEPTAENE-11,12-DIONE
Role
alias
Source
TCMBank
Preferred
No
Name
15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0
Role
alias
Source
TCMBank
Preferred
No
Name
15,16-dimethoxy-10-methyl-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-methyl-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
47F7X76GJ6
Role
alias
Source
itcmdb_public
Preferred
No
Name
47F7X76GJ6
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-DIBENZO(DE,G)QUINOLINE-4,5(6H)-DIONE, 1,2-DIMETHOXY-6-METHYL-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-DIBENZO(DE,G)QUINOLINE-4,5(6H)-DIONE, 1,2-DIMETHOXY-6-METHYL-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-Dibenzo[de,g]quinoline-4,5(6H)-dione, 1,2-dimethoxy-6-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
55610-02-1
Role
alias
Source
TCMBank
Preferred
No
Name
55610-02-1
Role
alias
Source
HERB_v2
Preferred
No
Name
55610-02-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L4O5Q
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6OMT
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-224743
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL396085
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5A3881
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70204159
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70204159
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70204159
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-044-754-189
Role
alias
Source
TCMBank
Preferred
No
Name
cepharadione b
Role
alias
Source
TCMBank
Preferred
No
Name
{13,17}]heptadeca-1(16),2,4,6,8,13(17),14-heptaene-11,12-dione
Role
alias
Source
TCMBank
Preferred
No
Name
{2,7}.0
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-6-METHYL-4H-DIBENZO(DE,G)QUINOLINE-4,5-DIONE1,2-Dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline-4,5 -dione1,2-Dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline-4,5(6H)-dione, 9CI1,2-dimethoxy-6-methyl-4h -dibenzo[ de,g]quinoline-4,5( 6h)-dione1,2-dimethoxy-6-methyl-4h-dibenzo[de,g]quinoline-4,5(6h)-dione15,16-DIMETHOXY-10-METHYL-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-METHYL-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(17),2,4,6,8,13,15-HEPTAENE-11,12-DIONE15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.015,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione47F7X76GJ64H-DIBENZO(DE,G)QUINOLINE-4,5(6H)-DIONE, 1,2-DIMETHOXY-6-METHYL-4H-Dibenzo[de,g]quinoline-4,5(6H)-dione, 1,2-dimethoxy-6-methyl-55610-02-1AC1L4O5QAC1Q6OMTAIDS-224743CHEMBL396085CTK5A3881DTXSID70204159MolPort-044-754-189{13,17}]heptadeca-1(16),2,4,6,8,13(17),14-heptaene-11,12-dione{2,7}.02.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
55610-02-1
Herb
HBIN020117
Npass
NPC308943
Tcmid
3409
Tcmsp
MOL006978
Sym Map
SMIT08505SMIT14619
Pub Chem
189151
Tcmbank
TCMBANKIN041729
Etcm Ingredient
Cepharadione B
Itcmdb Generated
ITX-INGREDIENT-CCB640D180F3
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.16829
Jx
2.27091
Jy
2.36169
Bic
0.80014
Cic
0.41666
Phi
3.16143
Sic
0.90912
Log D
2.659
Sc 0
24
Sc 1
27
Sc 2
41
Alog P
2.66
Chi 0
17.0077
Chi 1
11.5789
Chi 2
10.48
In Ch I
InChI=1S/C19H15NO4/c1-20-13-8-10-6-4-5-7-11(10)16-15(13)12(17(21)19(20)22)9-14(23-2)18(16)24-3/h4-9H,1-3H3
Mol Wt
321.3320000000001
Pmi X
280.203
Cas Id
55610-02-1
Energy
98.77
Sc 3 C
11
Sc 3 P
63
Smiles
c1(OC([H])([H])[H])c([H])c2c(c(N(C([H])([H])[H])C(=O)C2=O)c([H])c(c([H])c([H])c([H])c3[H])c34)c4c1OC([H])([H])[H]
Zagreb
136
37 Flag
37
Chi 3 C
1.67723
Chi 3 P
10.1504
Chi V 0
13.5443
Chi V 1
7.50947
Chi V 2
5.71975
C Count
19
Kappa 1
17.4156
Kappa 2
6.62224
Kappa 3
2.56084
Mol Log P
3.169300000000002
N Count
1
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
89.417
Chi 3 Ch
0
Dipole X
0.99133
Dipole Y
-5.14308
Dipole Z
0.01461
Iac Mean
1.50812
In Ch Ikey
AFKGBLKLNRDQFN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
23.0828823.0828803323.083
Suppress
1
Tcm Name
鱼腥草
Admet Bbb
-0.215
Chi V 3 C
0.73565
Chi V 3 P
4.553
Es Sum D O
24.851
Es Sum T N
0
E Adj Equ
369.865
E Adj Mag
521.319
Hba Count
4
Hbd Count
0
Iac Total
58.8167
Jurs Rasa
0.76166
Jurs Rncg
0.19105
Jurs Rncs
3.11164
Jurs Rpcg
0.29657
Jurs Rpcs
2.50704
Jurs Rpsa
0.23833
Jurs Sasa
481.361
Jurs Tasa
366.637
Jurs Tpsa
114.724
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
91.2005
Shadow Xz
35.2596
Shadow Yz
35.4023
Shadow Nu
3.15598
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/cepharadione B.mol2
Reference
2428
Chi V 3 Ch
0
Dipole Mag
5.23776
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
11.001
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.8085
Kappa 2 Am
5.12371
Kappa 3 Am
1.86065
Num Hdonors
0
Num Chains
5
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
11.329
Es Sum Aa Nh
0
Es Sum Aaa C
3.418
Es Sum Aas C
2.049
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.086
Es Sum S Ch3
4.702
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.398
Jurs Dpsa 1
-39.8513
Jurs Dpsa 3
48.4149
Jurs Fnsa 1
0.54139
Jurs Fnsa 2
-0.98202
Jurs Fnsa 3
-0.07568
Jurs Fpsa 1
0.4586
Jurs Fpsa 2
0.4495
Jurs Fpsa 3
0.0249
Jurs Pnsa 1
260.606
Jurs Pnsa 2
-472.703
Jurs Pnsa 3
-36.4286
Jurs Ppsa 1
220.755
Jurs Ppsa 3
11.9863
Jurs Wnsa 1
125.446
Jurs Wnsa 2
-227.541
Jurs Wnsa 3
-17.5353
Jurs Wpsa 1
106.263
Jurs Wpsa 3
5.76973
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
55.814
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
0
Admet Alog P98
2.66
Admet Ext Ppb
2.12227
Drug Likeness
0.537
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
3
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
4
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
20
Organic Count
24
Rad Of Gyration
3.13154
Shadow Xyfrac
0.64055
Shadow Xzfrac
0.78157
Shadow Yzfrac
0.77894
Strain Energy
65.31
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
321.1
Molecular Sasa
493.948
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.8881
Shadow Ylength
11.9765
Shadow Zlength
3.79484
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
CN1C2=CC3=CC=CC=C3C4=C2C(=CC(=C4OC)OC)C(=O)C1=O
Molecular Savol
439.569
Molecule Weight
321.35
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.52158
Admet Solubility
-4.986
Canonical Smiles
CN1C2=CC3=CC=CC=C3C4=C2C(=CC(=C4OC)OC)C(=O)C1=O
Herb Alias Names
55610-02-11,2-dimethoxy-6-methyl-4h-dibenzo[de,g]quinoline-4,5(6h)-dione47F7X76GJ615,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dioneDTXSID702041591,2-DIMETHOXY-6-METHYL-4H-DIBENZO(DE,G)QUINOLINE-4,5-DIONE1,2-DIMETHOXY-6-METHYL-4H-DIBENZO(DE,G)QUINOLINE-4,5(6H)-DIONE1,2-Dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline-4,5(6H)-dione, 9CI4H-DIBENZO(DE,G)QUINOLINE-4,5(6H)-DIONE, 1,2-DIMETHOXY-6-METHYL-
Minimized Energy
33.46
Molecular Weight
321.100
Molecular Volume
259.65
Molecular Weight
321.327
Molecule Formula
C19H15NO4
Num Macro Chains
0
Molecular Formula
C19H15NO4
Molecular Formula
C19H15NO4
Molecular Formula
C19H15NO4
Num Rotatable Bonds
2
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
8505.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
77.5163
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.716
Admet Ext Hepatotoxic
1.52414
Admet Unknown Alog P98
0
Molecular Surface Area
318.97
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
55.84
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.156
Admet Ext Ppb Applicability#Md
15.3502
Fda Maximum Daily Dose (Fdamdd)
0.534
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.3247
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.175
Admet Ext Hepatotoxic Applicability#Md
10.5794
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.021637
Quantitative Estimate Of Drug Likeness（Qed）
0.537