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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11370
- Core Entity Id
- 15805
- Source Entity Count
- 1
- Preferred Name
- Aristolactam aii
- Name En
- Pubchem Id
- 148657
- Smiles Canonical
- COC1=C(C=C2C3=C1C4=CC=CC=C4C=C3NC2=O)O
- Molecular Formula
- C16H11NO3
- Molecular Weight
- 265.2680
- Inchikey
- ZEKAIRFOYPDZNC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H11NO3/c1-20-15-12(18)7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15/h2-7,18H,1H3,(H,17,19)
- Isomeric Smiles
- COC1=C(C=C2C3=C1C4=CC=CC=C4C=C3NC2=O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.2729
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6640
- Polar Surface Area
- 58.5600
- Molecular Volume
- 191.3900
- Alogp
- 2.3430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aristolactam AII
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aristolactam Aii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aristolactam aii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aristolactam aii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
绵毛马兜铃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MIAN MAO MA DOU LING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wooly Dutchmanspipe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14-hydroxy-15-methoxy-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
14-hydroxy-15-methoxy-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
53948-07-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
53948-07-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Aristolactam-aii
Role
alias
Source
HERB_v2
Preferred
No
Name
Aristolactam-aii
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aristololactam A II
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aristololactam A II
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 2996
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 2996
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dibenz(cd,f)indol-4(5H)-one, 2-hydroxy-1-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dibenz(cd,f)indol-4(5H)-one, 2-hydroxy-1-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 615450
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 615450
Role
alias
Source
HERB_v2
Preferred
No
Name
Aristolactam A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
aristolactam A
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
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
14-HYDROXY-15-METHOXY-10-AZATETRACYCLO[7.6.1.0(2),?.0(1)(2),(1)?]HEXADECA-1(16),2(7),3,5,8,12,14-HEPTAEN-11-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
9099AF
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L3XKK
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS028108588
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL390368
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50202234
Role
alias
Source
TCMBank
Preferred
No
Name
Dibenz[cd,f]indol-4(5H)-one,2-hydroxy-1-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-141-798
Role
alias
Source
TCMBank
Preferred
No
Name
NSC615450
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1612828
Role
alias
Source
TCMBank
Preferred
No
Name
aristolactam a
Role
alias
Source
TCMBank
Preferred
No
Name
aristololactam A II
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-dihydroxydibenz[cd,f]indol-4(5h)-one,9ci; 1-me ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
绵毛马兜铃MIAN MAO MA DOU LINGWooly Dutchmanspipe14-hydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one53948-07-5Aristolactam-aiiAristololactam A IICCRIS 2996Dibenz(cd,f)indol-4(5H)-one, 2-hydroxy-1-methoxy-NSC 615450Aristolactam A鱼腥草Houttuynia cordata2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal14-HYDROXY-15-METHOXY-10-AZATETRACYCLO[7.6.1.0(2),?.0(1)(2),(1)?]HEXADECA-1(16),2(7),3,5,8,12,14-HEPTAEN-11-ONE9099AFAC1L3XKKAKOS028108588CHEMBL390368DTXSID50202234Dibenz[cd,f]indol-4(5H)-one,2-hydroxy-1-methoxy-MolPort-039-141-798NSC615450ZINC16128281,2-dihydroxydibenz[cd,f]indol-4(5h)-one,9ci; 1-me ether
Cross References
Trusted external identifiers retained for this final record.
Cas
53948-07-5
Herb
HBIN016761HBIN016760HBIN016815HBIN000809
Npass
NPC119579
Tcmid
16922405635614
Sym Map
SMIT14371SMIT18510
Tcm Id
66789583
Pub Chem
148657
Tcmbank
TCMBANKIN037788TCMBANKIN033728TCMBANKIN061554TCMBANKIN025410
Etcm Ingredient
aristolactam A
Itcmdb Generated
ITX-INGREDIENT-53A458F3F9B4ITX-INGREDIENT-1ECF298AECD1ITX-INGREDIENT-7AF49748651F
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.12192
Jx
2.30386
Jy
2.37484
Bic
0.82438
Cic
0.19999
Phi
2.15865
Sic
0.95372
Log D
2.343
Sc 0
20
Sc 1
23
Sc 2
35
Type
Other ingredients
Alog P
2.343
Chi 0
13.853
Chi 1
9.7027
Chi 2
9.0208
In Ch I
InChI=1S/C16H11NO3/c1-20-15-12(18)7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15/h2-7,18H,1H3,(H,17,19)
Mol Wt
265.268
Pmi X
163.521
Energy
79.87
Sc 3 C
9
Sc 3 P
53
Smiles
c1(O[H])c([H])c2c(c(N([H])C2=O)c([H])c(c([H])c([H])c([H])c3[H])c34)c4c1OC([H])([H])[H]
Zagreb
116
37 Flag
37
Chi 3 C
1.4352
Chi 3 P
8.29699
Chi V 0
10.7278
Chi V 1
6.27215
Chi V 2
4.82588
C Count
16
Kappa 1
13.6484
Kappa 2
5.0253
Kappa 3
1.96084
Mol Log P
3.272900000000002
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
74.312
Chi 3 Ch
0
Dipole X
0.66006
Dipole Y
-3.53386
Dipole Z
0.00161
Iac Mean
1.50875
In Ch Ikey
ZEKAIRFOYPDZNC-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
绵毛马兜铃
Admet Bbb
-0.377
Chi V 3 C
0.59145
Chi V 3 P
3.75635
Es Sum D O
12.013
Es Sum T N
0
E Adj Equ
298.24
E Adj Mag
429.05
Hba Count
2
Hbd Count
2
Iac Total
46.7715
Jurs Rasa
0.68405
Jurs Rncg
0.22972
Jurs Rncs
8.86107
Jurs Rpcg
0.38584
Jurs Rpcs
3.63443
Jurs Rpsa
0.31594
Jurs Sasa
410.635
Jurs Tasa
280.895
Jurs Tpsa
129.74
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
73.3624
Shadow Xz
31.4435
Shadow Yz
27.9514
Shadow Nu
3.3299
Tcm Name2
MIAN MAO MA DOU LING
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2007_3d_all/01692.mol2
Reference
3026, 4706, 4968
Chi V 3 Ch
0
Dipole Mag
3.59497
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
10.115
Es Sum Ss O
5.35
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.4011
Kappa 2 Am
3.78672
Kappa 3 Am
1.38118
Num Hdonors
2
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
11.206
Es Sum Aa Nh
0
Es Sum Aaa C
3.529
Es Sum Aas C
1.628
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.196
Es Sum S Ch3
1.516
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.835
Es Sum Sss N
0
Jurs Dpsa 1
-197.126
Jurs Dpsa 3
52.3586
Jurs Fnsa 1
0.74002
Jurs Fnsa 2
-1.15376
Jurs Fnsa 3
-0.10986
Jurs Fpsa 1
0.25997
Jurs Fpsa 2
0.1671
Jurs Fpsa 3
0.01765
Jurs Pnsa 1
303.88
Jurs Pnsa 2
-473.772
Jurs Pnsa 3
-45.1095
Jurs Ppsa 1
106.755
Jurs Ppsa 3
7.24911
Jurs Wnsa 1
124.784
Jurs Wnsa 2
-194.547
Jurs Wnsa 3
-18.5235
Jurs Wpsa 1
43.8372
Jurs Wpsa 3
2.97674
Num Pi Bonds
0
Tcm Name En
Wooly Dutchmanspipe
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
59.856
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
1
Es Count Ss O
1
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
2
Admet Alog P98
2.343
Admet Ext Ppb
1.74299
Drug Likeness
0.664
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
1
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
11
Num Ring Bonds
19
Organic Count
20
Rad Of Gyration
2.81236
Shadow Xyfrac
0.64052
Shadow Xzfrac
0.81676
Shadow Yzfrac
0.81263
Strain Energy
50.65
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
265.074
Molecular Sasa
427.618
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.3222
Shadow Ylength
10.1159
Shadow Zlength
3.40017
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C2C3=C1C4=CC=CC=C4C=C3NC2=O)O
Molecular Savol
382.466
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.97836
Admet Solubility
-4.081
Canonical Smiles
COC1=C(C=C2C3=C1C4=CC=CC=C4C=C3NC2=O)O
Herb Alias Names
53948-07-5Aristolactam-aiiAristolactam A IIDibenz(cd,f)indol-4(5H)-one, 2-hydroxy-1-methoxy-Dibenz[cd,f]indol-4(5H)-one, 2-hydroxy-1-methoxy-Aristololactam A IINSC 61545014-hydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-oneAristolactamAIICCRIS 2996
Minimized Energy
29.22
Molecular Weight
265.070
Molecular Volume
191.39
Molecular Weight
265.263
Molecule Formula
C16H11NO3
Num Macro Chains
0
Molecular Formula
C16H11NO3
Molecular Formula
C16H11NO3
Molecular Formula
C16H11NO3
Num Rotatable Bonds
1
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
20
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
100.11
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.902
Admet Ext Hepatotoxic
1.90292
Admet Unknown Alog P98
0
Molecular Surface Area
242.98
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
58.56
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.234
Admet Ext Ppb Applicability#Md
13.6285
Fda Maximum Daily Dose (Fdamdd)
0.766
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.0875
Admet Ext Ppb Applicability#Mdpvalue
0.000522
Molecular Fractional Polar Surface Area
0.241
Admet Ext Hepatotoxic Applicability#Md
12.3666
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
3.4e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.664