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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10713
- Core Entity Id
- 15069
- Source Entity Count
- 1
- Preferred Name
- Angustine
- Name En
- Pubchem Id
- 441983
- Smiles Canonical
- C=Cc1cncc2c(=O)n3c(cc12)-c1[nH]c2ccccc2c1CC3
- Molecular Formula
- C20H15N3O
- Molecular Weight
- 313.3600
- Inchikey
- FACXQEOSOVJIPD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H15N3O/c1-2-12-10-21-11-16-15(12)9-18-19-14(7-8-23(18)20(16)24)13-5-3-4-6-17(13)22-19/h2-6,9-11,22H,1,7-8H2
- Isomeric Smiles
- C=CC1=CN=CC2=C1C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4
- Cas Id
- Ob Score
- Mol Logp
- 3.7439
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5820
- Polar Surface Area
- 48.9900
- Molecular Volume
- 242.8400
- Alogp
- 2.7410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Angustine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Angustine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Angustine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
牛眼马钱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU YAN MA QIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Narrowflower Poisonnut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
19-ethenyl-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
Role
alias
Source
HERB_v2
Preferred
No
Name
19-ethenyl-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
40041-96-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
40041-96-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9C1T
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9C1T
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001438
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001438
Role
alias
Source
HERB_v2
Preferred
No
Name
Angustin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Angustin
Role
alias
Source
HERB_v2
Preferred
No
Name
C09032
Role
alias
Source
HERB_v2
Preferred
No
Name
C09032
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20193105
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20193105
Role
alias
Source
HERB_v2
Preferred
No
Name
Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 1-ethenyl-8,13-dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 1-ethenyl-8,13-dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
牛眼马钱NIU YAN MA QIANNarrowflower Poisonnut19-ethenyl-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one40041-96-1AC1L9C1TACon1_001438AngustinC09032DTXSID20193105Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 1-ethenyl-8,13-dihydro-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016140
Npass
NPC114181
Tcmid
1250
Pub Chem
441983
Tcmbank
TCMBANKIN043572
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.13684
Jx
1.7743
Jy
1.82411
Bic
0.78269
Cic
0.44812
Phi
2.59487
Sic
0.90226
Log D
2.742
Sc 0
24
Sc 1
28
Sc 2
42
Alog P
2.741
Chi 0
16.2588
Chi 1
11.7752
Chi 2
10.6986
In Ch I
InChI=1S/C20H15N3O/c1-2-12-10-21-11-16-15(12)9-18-19-14(7-8-23(18)20(16)24)13-5-3-4-6-17(13)22-19/h2-6,9-11,22H,1,7-8H2
Mol Wt
313.36
Pmi X
145.176
Energy
56.8
Sc 3 C
10
Sc 3 P
64
Smiles
c12c(n([H])c3c1C([H])([H])C([H])([H])N4C3=C([H])c5c(c([H])nc([H])c5C([H])=C([H])[H])C4=O)c([H])c([H])c([H])c2[H]
Zagreb
140
Chi 3 C
1.47836
Chi 3 P
10.2631
Chi V 0
13.0428
Chi V 1
8.01649
Chi V 2
6.15459
Kappa 1
16.1939
Kappa 2
6.31065
Kappa 3
2.48144
Mol Log P
3.743900000000002
Sc 3 Ch
0
Alog P Mr
95.32
Chi 3 Ch
0
Dipole X
-2.88458
Dipole Y
-3.77459
Dipole Z
-0.0005
Iac Mean
1.44445
In Ch Ikey
FACXQEOSOVJIPD-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
牛眼马钱
Admet Bbb
-0.05
Chi V 3 C
0.71214
Chi V 3 P
4.94093
Es Sum D O
12.94
Es Sum T N
0
E Adj Equ
385.13
E Adj Mag
536.955
Hba Count
2
Hbd Count
1
Iac Total
56.3339
Jurs Rasa
0.80943
Jurs Rncg
0.18161
Jurs Rncs
6.73293
Jurs Rpcg
0.46594
Jurs Rpcs
4.27644
Jurs Rpsa
0.19056
Jurs Sasa
484.88
Jurs Tasa
392.48
Jurs Tpsa
92.4001
Num Atoms
24
Num Bonds
28
Num Rings
5
Shadow Xy
88.7845
Shadow Xz
43.3289
Shadow Yz
30.4752
Shadow Nu
3.62312
Tcm Name2
NIU YAN MA QIAN
V Adj Equ
265.034
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/478.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.7506
Es Sum Aa N
4.18
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.3128
Kappa 2 Am
4.67796
Kappa 3 Am
1.71514
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.701
Es Sum Aa Nh
3.5
Es Sum Aaa C
2.353
Es Sum Aas C
4.779
Es Sum Aas N
0
Es Sum D Ch2
3.845
Es Sum Dds N
0
Es Sum Ds Ch
3.836
Es Sum Dss C
0.96
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.855
Jurs Dpsa 1
-239.973
Jurs Dpsa 3
43.7859
Jurs Fnsa 1
0.74745
Jurs Fnsa 2
-1.11619
Jurs Fnsa 3
-0.07756
Jurs Fpsa 1
0.25254
Jurs Fpsa 2
0.13661
Jurs Fpsa 3
0.01275
Jurs Pnsa 1
362.426
Jurs Pnsa 2
-541.218
Jurs Pnsa 3
-37.6031
Jurs Ppsa 1
122.454
Jurs Ppsa 3
6.18277
Jurs Wnsa 1
175.733
Jurs Wnsa 2
-262.426
Jurs Wnsa 3
-18.233
Jurs Wpsa 1
59.3754
Jurs Wpsa 3
2.9979
Num Pi Bonds
0
Tcm Name En
Narrowflower Poisonnut
Admet Psa 2 D
46.969
Es Count Aa N
1
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.545
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
2.741
Admet Ext Ppb
-1.2367
Drug Likeness
0.582
Es Count Aa Ch
6
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
0
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
3
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
25
Organic Count
24
Rad Of Gyration
3.82065
Shadow Xyfrac
0.6141
Shadow Xzfrac
0.775
Shadow Yzfrac
0.76372
Strain Energy
34.45
Es Count Ss Ch2
2
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
313.122
Molecular Sasa
499.488
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2325
Shadow Ylength
10.1581
Shadow Zlength
3.92822
Admet Bbb Level
2
Isomeric Smiles
C=CC1=CN=CC2=C1C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4
Molecular Savol
445.419
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.21143
Admet Solubility
-5.005
Canonical Smiles
C=CC1=CN=CC2=C1C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4
Herb Alias Names
40041-96-119-ethenyl-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-oneACon1_001438DTXSID20193105C09032Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 1-ethenyl-8,13-dihydro-AC1L9C1TAngustin19-ethenyl-3,13,17-triazapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
Minimized Energy
22.35
Molecular Volume
242.84
Molecular Weight
313.353
Num Macro Chains
0
Molecular Formula
C20H15N3O
Molecular Formula
C20H15N3O
Num Rotatable Bonds
1
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
24
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
74.1621
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.807
Admet Ext Hepatotoxic
0.387601
Admet Unknown Alog P98
0
Molecular Surface Area
300.26
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
48.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.148
Admet Ext Ppb Applicability#Md
13.341
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.9262
Admet Ext Ppb Applicability#Mdpvalue
0.001635
Molecular Fractional Polar Surface Area
0.163
Admet Ext Hepatotoxic Applicability#Md
11.405
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00158