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Herb: 2Ingredient: 1Target: 6Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11407
- Core Entity Id
- 15845
- Source Entity Count
- 1
- Preferred Name
- Aristololactam a iiia
- Name En
- Pubchem Id
- 10356352
- Smiles Canonical
- COc1c(O)cc2c3c(cc4ccc(O)cc4c13)NC2=O
- Molecular Formula
- C16H11NO4
- Molecular Weight
- 281.2670
- Inchikey
- PFXGXKFPTAJYHV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H11NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-6,18-19H,1H3,(H,17,20)
- Isomeric Smiles
- COC1=C(C=C2C3=C(C=C4C=CC(=CC4=C31)O)NC2=O)O
- Cas Id
- 97399-91-2
- Ob Score
- 24.5669
- Mol Logp
- 2.9785
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5990
- Polar Surface Area
- 78.7900
- Molecular Volume
- 202.0200
- Alogp
- 2.1010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aristololactam A Iiia
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aristololactam a iiia
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aristololactam a iiia
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
aristololactam A IIIa
Role
preferred
Source
TCMBank
Preferred
Yes
Name
海风藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Piper kadsura
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Piper kadsura
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
97399-91-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
97399-91-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Aristolactam AIIIa
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aristolactam AIIIa
Role
alias
Source
HERB_v2
Preferred
No
Name
C16H11NO4
Role
alias
Source
itcmdb_public
Preferred
No
Name
C16H11NO4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL388956
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL388956
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dibenz[cd,f]indol-4(5H)-one, 2,9-dihydroxy-1-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Dibenz[cd,f]indol-4(5H)-one, 2,9-dihydroxy-1-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCH-546909
Role
alias
Source
HERB_v2
Preferred
No
Name
Sch 546909
Role
alias
Source
itcmdb_public
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
aristololactam A IIIa;aristolactam aiiia
Role
preferred
Source
TCMBank
Preferred
Yes
Name
aristololactam a iiia
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
海风藤Piper kadsura4,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one97399-91-2Aristolactam AIIIaC16H11NO4CHEMBL388956Dibenz[cd,f]indol-4(5H)-one, 2,9-dihydroxy-1-methoxy-SCH-546909Sch 54690915.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinalaristololactam A IIIa;aristolactam aiiia
Cross References
Trusted external identifiers retained for this final record.
Cas
97399-91-2
Herb
HBIN016816HBIN016762
Npass
NPC28425
Tcmid
271391693
Tcmsp
MOL000307
Sym Map
SMIT02932
Pub Chem
10356352
Tcmbank
TCMBANKIN010793TCMBANKIN061553
Itcmdb Generated
ITX-INGREDIENT-B34E21564A23
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.20184
Jx
2.28588
Jy
2.36543
Bic
0.83297
Cic
0.19047
Phi
2.34999
Sic
0.95663
Log D
2.1
Sc 0
21
Sc 1
24
Sc 2
37
Type
Other ingredients
Alog P
2.101
Chi 0
14.7233
Chi 1
10.0966
Chi 2
9.65456
In Ch I
InChI=1S/C16H11NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-6,18-19H,1H3,(H,17,20)
Mol Wt
281.267
Pmi X
169.447
Cas Id
97399-91-2
Energy
79.73
Sc 3 C
10
Sc 3 P
55
Smiles
C([H])([H])([H])Oc1c(c(c([H])c(O[H])c([H])c2[H])c2c3[H])c(c3N([H])C4=O)c4c([H])c1O[H]
Zagreb
122
37 Flag
37
Chi 3 C
1.72388
Chi 3 P
8.63941
Chi V 0
11.0977
Chi V 1
6.40644
Chi V 2
5.01019
C Count
16
Kappa 1
14.5833
Kappa 2
5.27392
Kappa 3
2.14214
Mol Log P
2.978500000000001
N Count
1
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
76.006
Chi 3 Ch
0
Dipole X
-1.13761
Dipole Y
-5.55019
Dipole Z
0.0013
Iac Mean
1.56082
In Ch Ikey
PFXGXKFPTAJYHV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
24.5668797524.567
Suppress
0
Tcm Name
海风藤
Admet Bbb
-0.781
Chi V 3 C
0.66598
Chi V 3 P
3.83243
Es Sum D O
12.031
Es Sum T N
0
E Adj Equ
318.662
E Adj Mag
459.5
Hba Count
2
Hbd Count
3
Iac Total
49.9462
Jurs Rasa
0.57631
Jurs Rncg
0.20132
Jurs Rncs
10.4835
Jurs Rpcg
0.34696
Jurs Rpcs
3.01684
Jurs Rpsa
0.42368
Jurs Sasa
427.888
Jurs Tasa
246.598
Jurs Tpsa
181.289
Num Atoms
21
Num Bonds
24
Num Rings
4
Shadow Xy
77.1326
Shadow Xz
33.8379
Shadow Yz
27.7924
Shadow Nu
3.58783
Tcm Name2
Piper kadsura
V Adj Equ
218.92
V Adj Mag
268.078
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/海风藤/Piper kadsura/structure/aristololactam A IIIa.mol2
Chi V 3 Ch
0
Dipole Mag
5.66557
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
19.865
Es Sum Ss O
5.308
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.2843
Kappa 2 Am
4.0173
Kappa 3 Am
1.53218
Num Hdonors
3
Num Chains
4
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
8.189
Es Sum Aa Nh
0
Es Sum Aaa C
2.883
Es Sum Aas C
1.397
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.257
Es Sum S Ch3
1.46
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.788
Es Sum Sss N
0
Jurs Dpsa 1
-202.785
Jurs Dpsa 3
67.6088
Jurs Fnsa 1
0.73696
Jurs Fnsa 2
-1.32112
Jurs Fnsa 3
-0.14027
Jurs Fpsa 1
0.26303
Jurs Fpsa 2
0.18801
Jurs Fpsa 3
0.01774
Jurs Pnsa 1
315.337
Jurs Pnsa 2
-565.288
Jurs Pnsa 3
-60.0168
Jurs Ppsa 1
112.551
Jurs Ppsa 3
7.59205
Jurs Wnsa 1
134.929
Jurs Wnsa 2
-241.88
Jurs Wnsa 3
-25.6804
Jurs Wpsa 1
48.1593
Jurs Wpsa 3
3.24854
Num Pi Bonds
0
Tcm Name En
Piper kadsura
Level1 Name
15.祛风湿药(23-26)
Level2 Name
1.祛风湿散寒药(13-13)
Admet Psa 2 D
80.672
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
2
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
5
Num H Donors
3
Admet Alog P98
2.101
Admet Ext Ppb
0.984758
Drug Likeness
0.599
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
5
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
4
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
19
Organic Count
21
Rad Of Gyration
2.86326
Shadow Xyfrac
0.63258
Shadow Xzfrac
0.81541
Shadow Yzfrac
0.81777
Strain Energy
50.62
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
281.069
Molecular Sasa
437.254
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.2019
Shadow Ylength
9.99294
Shadow Zlength
3.40092
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C2C3=C(C=C4C=CC(=CC4=C31)O)NC2=O)O
Molecular Savol
391.598
Molecule Weight
281.28
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.35789
Admet Solubility
-3.619
Canonical Smiles
COC1=C(C=C2C3=C(C=C4C=CC(=CC4=C31)O)NC2=O)O
Herb Alias Names
Aristolactam AIIIa97399-91-2Aristolactam A IIIaSCH-546909C16H11NO4CHEMBL388956Sch 546909Dibenz[cd,f]indol-4(5H)-one, 2,9-dihydroxy-1-methoxy-4,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
Minimized Energy
29.11
Molecular Volume
202.02
Molecular Weight
281.263
Num Macro Chains
0
Molecular Formula
C16H11NO4
Molecular Formula
C16H11NO4
Num Rotatable Bonds
1
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
1
Molecular Polar Sasa
135.612
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.265
Admet Ext Hepatotoxic
1.88058
Admet Unknown Alog P98
0
Molecular Surface Area
254.31
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
78.79
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.31
Admet Ext Ppb Applicability#Md
14.0271
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.1897
Admet Ext Ppb Applicability#Mdpvalue
9.2e-05
Molecular Fractional Polar Surface Area
0.309
Admet Ext Hepatotoxic Applicability#Md
11.8812
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000261