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: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14076
- Core Entity Id
- 18814
- Source Entity Count
- 1
- Preferred Name
- Cepharanone b
- Name En
- Pubchem Id
- 162739
- Smiles Canonical
- COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)OC
- Molecular Formula
- C17H13NO3
- Molecular Weight
- 279.2950
- Inchikey
- YHQIYHDLBZXUON-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H13NO3/c1-20-13-8-11-14-12(18-17(11)19)7-9-5-3-4-6-10(9)15(14)16(13)21-2/h3-8H,1-2H3,(H,18,19)
- Isomeric Smiles
- COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)OC
- Cas Id
- 37326-16-2
- Ob Score
- 21.8057
- Mol Logp
- 3.5759
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7290
- Polar Surface Area
- 47.5600
- Molecular Volume
- 210.6000
- Alogp
- 2.5680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cepharanone B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cepharanone B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cepharanone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cepharanone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2-dimethoxydibenzo[cd,f]indol-4(5h)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-dimethoxydibenzo[cd,f]indol-4(5h)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
14,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
14,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
37326-16-2
Role
alias
Source
TCMBank
Preferred
No
Name
53948-09-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
53948-09-7
Role
alias
Source
HERB_v2
Preferred
No
Name
53948-09-7
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS224741
Role
alias
Source
TCMBank
Preferred
No
Name
Alkaloid Y, from Schefferomitra subaequalis
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alkaloid Y, from Schefferomitra subaequalis
Role
alias
Source
HERB_v2
Preferred
No
Name
Aristolactam B11
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aristolactam B11
Role
alias
Source
HERB_v2
Preferred
No
Name
Aristolactam BII
Role
alias
Source
HERB_v2
Preferred
No
Name
AristolactamBII
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aristololactam B II
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aristololactam bii
Role
alias
Source
TCMBank
Preferred
No
Name
Aristololactam bii
Role
alias
Source
HERB_v2
Preferred
No
Name
Dibenz[cd,f]indol-4(5H)-one, 1,2-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Dibenz[cd,f]indol-4(5H)-one, 1,2-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Dibenz[cd,f]indol-4(5H)-one, 1,2-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
cepharanone b
Role
alias
Source
TCMBank
Preferred
No
Name
aristolactam B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1,2-dimethoxydibenzo[cd,f]indol-4(5h)-one14,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one37326-16-253948-09-7AIDS224741Alkaloid Y, from Schefferomitra subaequalisAristolactam B11Aristolactam BIIAristolactamBIIAristololactam B IIAristololactam biiDibenz[cd,f]indol-4(5H)-one, 1,2-dimethoxy-aristolactam B
Cross References
Trusted external identifiers retained for this final record.
Cas
37326-16-2
Herb
HBIN016766HBIN016817HBIN020123
Npass
NPC265383
Tcmid
169535615
Tcmsp
MOL006975
Sym Map
SMIT08502SMIT14372
Tcm Id
21062
Pub Chem
162739
Tcmbank
TCMBANKIN061677TCMBANKIN002431
Etcm Ingredient
aristolactam B
Itcmdb Generated
ITX-INGREDIENT-62D130CC2F10ITX-INGREDIENT-AE3690606E8F
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.01136
Jx
2.26413
Jy
2.34428
Bic
0.79521
Cic
0.38095
Phi
2.51159
Sic
0.91326
Log D
2.568
Sc 0
21
Sc 1
24
Sc 2
36
Type
Other ingredients
Alog P
2.568
Chi 0
14.5601
Chi 1
10.2407
Chi 2
9.21184
In Ch I
InChI=1S/C17H13NO3/c1-20-13-8-11-14-12(18-17(11)19)7-9-5-3-4-6-10(9)15(14)16(13)21-2/h3-8H,1-2H3,(H,18,19)
Mol Wt
279.295
Pmi X
179.499
Cas Id
37326-16-2
Energy
75.57
Sc 3 C
9
Sc 3 P
55
Smiles
COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)OC
Zagreb
120
37 Flag
37
Chi 3 C
1.36617
Chi 3 P
8.62693
Chi V 0
11.6888
Chi V 1
6.66091
Chi V 2
5.00902
C Count
17
Kappa 1
14.5833
Kappa 2
5.57098
Kappa 3
2.14214
Mol Log P
3.575900000000003
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
79.081
Chi 3 Ch
0
Dipole X
0.52197
Dipole Y
-4.06984
Dipole Z
-0.00036
Iac Mean
1.489
In Ch Ikey
YHQIYHDLBZXUON-UHFFFAOYSA-N
Is Chiral
0
Ob Score
21.80569821.8056983521.806
Suppress
0
Tcm Name
鱼腥草
Admet Bbb
-0.119
Chi V 3 C
0.58582
Chi V 3 P
3.96179
Es Sum D O
12.185
Es Sum T N
0
E Adj Equ
313.093
E Adj Mag
444.235
Hba Count
3
Hbd Count
1
Iac Total
50.6263
Jurs Rasa
0.77238
Jurs Rncg
0.22398
Jurs Rncs
2.20796
Jurs Rpcg
0.36014
Jurs Rpcs
3.13142
Jurs Rpsa
0.22761
Jurs Sasa
434.03
Jurs Tasa
335.238
Jurs Tpsa
98.7914
Num Atoms
21
Num Bonds
24
Num Rings
4
Shadow Xy
78.6267
Shadow Xz
34.187
Shadow Yz
28.657
Shadow Nu
3.59224
V Adj Equ
218.92
V Adj Mag
268.078
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/aristolactam B.mol2
Chi V 3 Ch
0
Dipole Mag
4.10317
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
10.968
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.3213
Kappa 2 Am
4.28069
Kappa 3 Am
1.54124
Num Hdonors
1
Num Chains
3
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
11.745
Es Sum Aa Nh
0
Es Sum Aaa C
3.916
Es Sum Aas C
2.679
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.106
Es Sum S Ch3
3.195
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.915
Es Sum Sss N
0
Jurs Dpsa 1
-96.8592
Jurs Dpsa 3
43.8899
Jurs Fnsa 1
0.61158
Jurs Fnsa 2
-0.94624
Jurs Fnsa 3
-0.07872
Jurs Fpsa 1
0.38841
Jurs Fpsa 2
0.26747
Jurs Fpsa 3
0.0224
Jurs Pnsa 1
265.444
Jurs Pnsa 2
-410.694
Jurs Pnsa 3
-34.1654
Jurs Ppsa 1
168.585
Jurs Ppsa 3
9.72456
Jurs Wnsa 1
115.211
Jurs Wnsa 2
-178.253
Jurs Wnsa 3
-14.8288
Jurs Wpsa 1
73.171
Jurs Wpsa 3
4.22075
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
47.971
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
4
Num H Donors
1
Admet Alog P98
2.568
Admet Ext Ppb
4.09496
Drug Likeness
0.729
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
1
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
3
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
19
Organic Count
21
Rad Of Gyration
2.90772
Shadow Xyfrac
0.61807
Shadow Xzfrac
0.82258
Shadow Yzfrac
0.80922
Strain Energy
46.71
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
279.09
Molecular Sasa
454.169
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.2187
Shadow Ylength
10.4113
Shadow Zlength
3.4014
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)NC3=CC4=CC=CC=C42)OC
Molecular Savol
404.152
Molecule Weight
279.31
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.55408
Admet Solubility
-4.797
Canonical Smiles
COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)OC
Herb Alias Names
Aristolactam BII53948-09-7Aristololactam bii1,2-dimethoxydibenzo[cd,f]indol-4(5h)-oneDibenz[cd,f]indol-4(5H)-one, 1,2-dimethoxy-14,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-oneDibenz(cd,f)indol-4(5H)-one, 1,2-dimethoxy-Alkaloid Y, from Schefferomitra subaequalisAristolactam B IIAristolactam B11Aristololactam B IIAristolactamBII
Minimized Energy
28.86
Molecular Weight
279.090
Molecular Volume
210.6
Molecular Weight
279.29
Num Macro Chains
0
Molecular Formula
C17H13NO3
Molecular Formula
C17H13NO3
Molecular Formula
C17H13NO3
Num Rotatable Bonds
2
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
21
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
70.6393
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.592
Admet Ext Hepatotoxic
1.62974
Admet Unknown Alog P98
0
Molecular Surface Area
267.05
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
4
Molecular Polar Surface Area
47.56
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.155
Admet Ext Ppb Applicability#Md
12.9527
Fda Maximum Daily Dose (Fdamdd)
0.595
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.8869
Admet Ext Ppb Applicability#Mdpvalue
0.006585
Molecular Fractional Polar Surface Area
0.178
Admet Ext Hepatotoxic Applicability#Md
10.8679
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.009355
Quantitative Estimate Of Drug Likeness（Qed）
0.729