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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10832
- Core Entity Id
- 15203
- Source Entity Count
- 1
- Preferred Name
- Angustidine
- Name En
- Pubchem Id
- 3084770
- Smiles Canonical
- CC1=CC2=C(C=N1)C(=O)N3CCC4=C(C3=C2)NC5=CC=CC=C45
- Molecular Formula
- C19H15N3O
- Molecular Weight
- 301.3490
- Inchikey
- JCBVEVKMVDYNPQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H15N3O/c1-11-8-12-9-17-18-14(13-4-2-3-5-16(13)21-18)6-7-22(17)19(23)15(12)10-20-11/h2-5,8-10,21H,6-7H2,1H3
- Isomeric Smiles
- CC1=CC2=C(C=N1)C(=O)N3CCC4=C(C3=C2)NC5=CC=CC=C45
- Cas Id
- 40217-50-3
- Ob Score
- 51.8549
- Mol Logp
- 3.4093
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5410
- Polar Surface Area
- 48.9900
- Molecular Volume
- 240.0900
- Alogp
- 2.4720
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Angustidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Angustidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Angustidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Angustidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Angustidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
18-methyl-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
18-methyl-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
40217-50-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
40217-50-3
Role
alias
Source
TCMBank
Preferred
No
Name
40217-50-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1MJ37J
Role
alias
Source
TCMBank
Preferred
No
Name
Angustidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Angustidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Angustidin
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50608889
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50608889
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5315772
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5315772
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID00115704
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID00115704
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90193213
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90193213
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90193213
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 8,13-dihydro-2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 8,13-dihydro-2-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 8,13-dihydro-2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
angustidine
Role
alias
Source
TCMBank
Preferred
No
Name
钩藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sharpleaf Gambirplant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
18-methyl-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-one40217-50-3AC1MJ37JAngustidinBDBM50608889CHEMBL5315772DTXCID00115704DTXSID90193213Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 8,13-dihydro-2-methyl-钩藤GOU TENGSharpleaf Gambirplant
Cross References
Trusted external identifiers retained for this final record.
Cas
40217-50-3
Herb
HBIN016134
Npass
NPC118958
Tcmid
1244
Tcmsp
MOL008458
Sym Map
SMIT09748SMIT14307
Tcm Id
6772
Pub Chem
3084770
Tcmbank
TCMBANKIN032554TCMBANKIN054819
Etcm Ingredient
Angustidine
Itcmdb Generated
ITX-INGREDIENT-61B81D559D77ITX-INGREDIENT-A89166FB8514
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.17573
Jx
1.75339
Jy
1.80424
Bic
0.80156
Cic
0.34782
Phi
2.37475
Sic
0.9231
Log D
2.472
Sc 0
23
Sc 1
27
Sc 2
41
Alog P
2.472
Chi 0
15.5517
Chi 1
11.2203
Chi 2
10.6138
In Ch I
InChI=1S/C19H15N3O/c1-11-8-12-9-17-18-14(13-4-2-3-5-16(13)21-18)6-7-22(17)19(23)15(12)10-20-11/h2-5,8-10,21H,6-7H2,1H3
Mol Wt
301.349
Pmi X
106.761
Cas Id
40217-50-3
Energy
57.22
Sc 3 C
10
Sc 3 P
61
Smiles
CC1=CC2=C(C=N1)C(=O)N3CCC4=C(C3=C2)NC5=CC=CC=C45
Zagreb
136
Chi 3 C
1.63095
Chi 3 P
9.80491
Chi V 0
12.7583
Chi V 1
7.82365
Chi V 2
6.17344
Kappa 1
15.2702
Kappa 2
5.77156
Kappa 3
2.36495
Mol Log P
3.409320000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
90.225
Chi 3 Ch
0
Dipole X
-3.00188
Dipole Y
-3.41104
Dipole Z
0.02524
Iac Mean
1.45664
In Ch Ikey
JCBVEVKMVDYNPQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
51.8549237551.85492451.855
Suppress
1
Tcm Name
钩藤
Admet Bbb
-0.133
Chi V 3 C
0.76907
Chi V 3 P
4.78643
Es Sum D O
12.818
Es Sum T N
0
E Adj Equ
369.865
E Adj Mag
521.319
Hba Count
2
Hbd Count
1
Iac Total
55.3524
Jurs Rasa
0.81257
Jurs Rncg
0.19442
Jurs Rncs
7.12455
Jurs Rpcg
0.46364
Jurs Rpcs
4.25535
Jurs Rpsa
0.18742
Jurs Sasa
474.385
Jurs Tasa
385.476
Jurs Tpsa
88.9095
Num Atoms
23
Num Bonds
27
Num Rings
5
Shadow Xy
84.8552
Shadow Xz
45.6097
Shadow Yz
26.1107
Shadow Nu
3.79108
Tcm Name2
GOU TENG
V Adj Equ
251.567
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/477.mol2
Reference
2, 2178
Chi V 3 Ch
0
Dipole Mag
4.5439
Es Sum Aa N
4.274
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
12.643
Kappa 2 Am
4.32014
Kappa 3 Am
1.65899
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
12.008
Es Sum Aa Nh
3.503
Es Sum Aaa C
2.385
Es Sum Aas C
4.963
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.109
Es Sum Dss C
1.027
Es Sum S Ch3
1.949
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.872
Jurs Dpsa 1
-275.851
Jurs Dpsa 3
37.4647
Jurs Fnsa 1
0.79074
Jurs Fnsa 2
-1.10303
Jurs Fnsa 3
-0.06717
Jurs Fpsa 1
0.20925
Jurs Fpsa 2
0.11375
Jurs Fpsa 3
0.0118
Jurs Pnsa 1
375.118
Jurs Pnsa 2
-523.26
Jurs Pnsa 3
-31.8642
Jurs Ppsa 1
99.2673
Jurs Ppsa 3
5.60053
Jurs Wnsa 1
177.95
Jurs Wnsa 2
-248.227
Jurs Wnsa 3
-15.1159
Jurs Wpsa 1
47.0909
Jurs Wpsa 3
2.65681
Num Pi Bonds
0
Tcm Name En
Sharpleaf Gambirplant
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
1.587
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
2.472
Admet Ext Ppb
-0.382764
Drug Likeness
0.541
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
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
1
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
23
Rad Of Gyration
3.81231
Shadow Xyfrac
0.65363
Shadow Xzfrac
0.78
Shadow Yzfrac
0.7625
Strain Energy
34.28
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
301.122
Molecular Sasa
482.137
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.8889
Shadow Ylength
8.71925
Shadow Zlength
3.92734
Admet Bbb Level
2
Isomeric Smiles
CC1=CC2=C(C=N1)C(=O)N3CCC4=C(C3=C2)NC5=CC=CC=C45
Molecular Savol
428.202
Molecule Weight
301.37
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.23416
Admet Solubility
-4.838
Canonical Smiles
CC1=CC2=C(C=N1)C(=O)N3CCC4=C(C3=C2)NC5=CC=CC=C45
Herb Alias Names
40217-50-3CHEMBL5315772DTXSID9019321318-methyl-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-oneIndolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 8,13-dihydro-2-methyl-Angustidin18-methyl-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-oneDTXCID00115704BDBM50608889
Minimized Energy
22.94
Molecular Weight
301.120
Molecular Volume
240.09
Molecular Weight
301.34
Molecule Formula
C19H15N3O
Num Macro Chains
0
Molecular Formula
C19H15N3O
Molecular Formula
C19H15N3O
Molecular Formula
C19H15N3O
Num Rotatable Bonds
0
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
23
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
9748.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
74.1621
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.374
Admet Ext Hepatotoxic
1.64173
Admet Unknown Alog P98
0
Molecular Surface Area
288.77
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
0.153
Admet Ext Ppb Applicability#Md
13.6444
Fda Maximum Daily Dose (Fdamdd)
0.932
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.5776
Admet Ext Ppb Applicability#Mdpvalue
0.000489
Molecular Fractional Polar Surface Area
0.169
Admet Ext Hepatotoxic Applicability#Md
11.9128
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000006
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00023
Quantitative Estimate Of Drug Likeness（Qed）
0.541