ITCMDBv1
IngredientID 30086

Piperolactam a

C16H11NO3

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: 6Ingredient: 1Target: 2Links: 8
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30086
Core Entity Id
36627
Source Entity Count
1
Preferred Name
Piperolactam a
Name En
Pubchem Id
3081016
Smiles Canonical
COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)O
Molecular Formula
C16H11NO3
Molecular Weight
265.2680
Inchikey
KBGNBPGXVKPRQI-UHFFFAOYSA-N
Inchi
InChI=1S/C16H11NO3/c1-20-12-7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15(12)18/h2-7,18H,1H3,(H,17,19)
Isomeric Smiles
COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)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
194.1300
Alogp
2.3430

Names

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

Name
Piperolactam A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Piperolactam A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Piperolactam a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Piperolactam a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
荜茇根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BI BA GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Long Pepper Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Hydroxy-2-methoxydibenz(cd,f)indol-4(5H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hydroxy-2-methoxydibenz(cd,f)indol-4(5H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
112501-42-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
112501-42-5
Role
alias
Source
HERB_v2
Preferred
No
Name
15-hydroxy-14-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
15-hydroxy-14-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
Aristolactam F1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aristolactam F1
Role
alias
Source
HERB_v2
Preferred
No
Name
Aristolactam FI
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aristolactam FI
Role
alias
Source
HERB_v2
Preferred
No
Name
Aristololactam FI
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aristololactam FI
Role
alias
Source
HERB_v2
Preferred
No
Name
Dibenz[cd,f]indol-4(5H)-one, 1-hydroxy-2-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Dibenz[cd,f]indol-4(5H)-one, 1-hydroxy-2-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
aristolactam F I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Hydroxy-2-methoxydibenz[cd,f]indol-4(5H)-one, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
15-HYDROXY-14-METHOXY-10-AZATETRACYCLO[7.6.1.0(2),?.0(1)(2),(1)?]HEXADECA-1(15),2(7),3,5,8,12(16),13-HEPTAEN-11-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
15-HYDROXY-14-METHOXY-10-AZATETRACYCLO[7.6.1.0(2),?.0(1)(2),(1)?]HEXADECA-1(15),2,4,6,8,12(16),13-HEPTAEN-11-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
15-HYDROXY-14-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
15-hydroxy-14-methoxy-10-azatetracyclo[7.6.1.0
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-2034
Role
alias
Source
TCMBank
Preferred
No
Name
AC1MIW5I
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS028108734
Role
alias
Source
TCMBank
Preferred
No
Name
AristolactamFI
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL387864
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90150083
Role
alias
Source
TCMBank
Preferred
No
Name
Dibenz(cd,f)indol-4(5H)-one, 1-hydroxy-2-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-4019596365
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-005-945-747
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00385457-01_C16H11NO3_1-Hydroxy-2-methoxydibenzo[cd,f]indol-4(5H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
NP-013137
Role
alias
Source
TCMBank
Preferred
No
Name
W1104
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC13484719
Role
alias
Source
TCMBank
Preferred
No
Name
{12,16}]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one
Role
alias
Source
TCMBank
Preferred
No
Name
{2,7}.0
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

荜茇根BI BA GENLong Pepper Root1-Hydroxy-2-methoxydibenz(cd,f)indol-4(5H)-one112501-42-515-hydroxy-14-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-oneAristolactam F1Aristolactam FIAristololactam FIDibenz[cd,f]indol-4(5H)-one, 1-hydroxy-2-methoxy-aristolactam F I1-Hydroxy-2-methoxydibenz[cd,f]indol-4(5H)-one, 9CI15-HYDROXY-14-METHOXY-10-AZATETRACYCLO[7.6.1.0(2),?.0(1)(2),(1)?]HEXADECA-1(15),2(7),3,5,8,12(16),13-HEPTAEN-11-ONE15-HYDROXY-14-METHOXY-10-AZATETRACYCLO[7.6.1.0(2),?.0(1)(2),(1)?]HEXADECA-1(15),2,4,6,8,12(16),13-HEPTAEN-11-ONE15-HYDROXY-14-METHOXY-10-AZATETRACYCLO[7.6.1.0(2),?.0(1)(2),(1)?]HEXADECA-1(16),2(7),3,5,8,12,14-HEPTAEN-11-ONE15-hydroxy-14-methoxy-10-azatetracyclo[7.6.1.04CN-2034AC1MIW5IAKOS028108734AristolactamFICHEMBL387864DTXSID90150083Dibenz(cd,f)indol-4(5H)-one, 1-hydroxy-2-methoxy-MCULE-4019596365MolPort-005-945-747NCGC00385457-01_C16H11NO3_1-Hydroxy-2-methoxydibenzo[cd,f]indol-4(5H)-oneNP-013137W1104ZINC13484719{12,16}]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one{2,7}.0

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040089HBIN016772
Npass
NPC311936
Tcmid
1744932798
Sym Map
SMIT17251
Tcm Id
161120586
Pub Chem
3081016
Tcmbank
TCMBANKIN040745TCMBANKIN061676
Itcmdb Generated
ITX-INGREDIENT-7B1C17A866FA

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
9.70271
Chi 2
9.0208
In Ch I
InChI=1S/C16H11NO3/c1-20-12-7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15(12)18/h2-7,18H,1H3,(H,17,19)
Mol Wt
265.268
Pmi X
167.626
Energy
74.64
Sc 3 C
9
Sc 3 P
53
Smiles
COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)O
Zagreb
116
37 Flag
37
Chi 3 C
1.4352
Chi 3 P
8.297
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
3.272900000000001
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
-0.64072
Dipole Y
-3.5313
Dipole Z
0.00052
Iac Mean
1.50875
In Ch Ikey
KBGNBPGXVKPRQI-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
荜茇根
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
0.68871
Jurs Rncg
0.22972
Jurs Rncs
8.76261
Jurs Rpcg
0.38584
Jurs Rpcs
3.35486
Jurs Rpsa
0.31128
Jurs Sasa
409.605
Jurs Tasa
282.103
Jurs Tpsa
127.502
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
73.6534
Shadow Xz
31.4337
Shadow Yz
28.1139
Shadow Nu
3.32898
Tcm Name2
BI BA GEN
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2007_3d_all/17463.mol2
Reference
1521, 2428, 2713, 3238, 4938
Chi V 3 Ch
0
Dipole Mag
3.58894
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
-197.062
Jurs Dpsa 3
51.7333
Jurs Fnsa 1
0.74055
Jurs Fnsa 2
-1.15458
Jurs Fnsa 3
-0.10908
Jurs Fpsa 1
0.25944
Jurs Fpsa 2
0.16676
Jurs Fpsa 3
0.01723
Jurs Pnsa 1
303.333
Jurs Pnsa 2
-472.919
Jurs Pnsa 3
-44.6758
Jurs Ppsa 1
106.272
Jurs Ppsa 3
7.05755
Jurs Wnsa 1
124.247
Jurs Wnsa 2
-193.71
Jurs Wnsa 3
-18.2994
Jurs Wpsa 1
43.5293
Jurs Wpsa 3
2.8908
Num Pi Bonds
0
Tcm Name En
Long Pepper Root
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
2.81356
Shadow Xyfrac
0.63731
Shadow Xzfrac
0.81676
Shadow Yzfrac
0.80982
Strain Energy
45.41
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
11.3189
Shadow Ylength
10.2102
Shadow Zlength
3.40011
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)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(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)O
Herb Alias Names
Aristolactam FI112501-42-5Aristolactam F1Dibenz[cd,f]indol-4(5H)-one, 1-hydroxy-2-methoxy-15-hydroxy-14-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one1-Hydroxy-2-methoxydibenz(cd,f)indol-4(5H)-one1-Hydroxy-2-methoxydibenz[cd,f]indol-4(5H)-oneDibenz(cd,f)indol-4(5H)-one, 1-hydroxy-2-methoxy-1-Hydroxy-2-methoxydibenz[cd,f]indol-4(5H)-oneAristololactam FI
Minimized Energy
29.23
Molecular Volume
194.13
Molecular Weight
265.263
Num Macro Chains
0
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
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