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Herb: 3Ingredient: 1Target: 6Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9886
- Core Entity Id
- 14156
- Source Entity Count
- 1
- Preferred Name
- Aids211310
- Name En
- Pubchem Id
- 5271984
- Smiles Canonical
- C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1
- Molecular Formula
- C15H24N2O
- Molecular Weight
- 248.3700
- Inchikey
- ZSBXGIUJOOQZMP-QVHKTLOISA-N
- Inchi
- InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13-,15-/m1/s1
- Isomeric Smiles
- C1C[C@@H]2[C@@H]3CCCN4[C@@H]3[C@H](CCC4)CN2C(=O)C1
- Cas Id
- 17801-36-4
- Ob Score
- 68.6768
- Mol Logp
- 1.8717
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6530
- Polar Surface Area
- 23.5500
- Molecular Volume
- 214.3700
- Alogp
- 1.4170
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
AIDS211310
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AIDS211310
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aids211310
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aids211310
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aids211310
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1S,2R,9R,17R)-7,13-DIAZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECAN-6-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2R,9R,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,9R,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5beta,6beta,7beta)-Matridin-15-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5beta,6beta,7beta)-Matridin-15-one
Role
alias
Source
HERB_v2
Preferred
No
Name
17801-36-4
Role
alias
Source
TCMBank
Preferred
No
Name
17801-36-4
Role
alias
Source
HERB_v2
Preferred
No
Name
17801-36-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H,5H,10H-Dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one, dodecahydro-, (7aR,13aR,13bS,13cR)-
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-211310
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032453456
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032453456
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032453456
Role
alias
Source
HERB_v2
Preferred
No
Name
C17442
Role
alias
Source
TCMBank
Preferred
No
Name
C17442
Role
alias
Source
HERB_v2
Preferred
No
Name
C17442
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81092
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81092
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:81092
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isomatrine
Role
alias
Source
TCMBank
Preferred
No
Name
Isomatrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Isomatrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
MCULE-8400340569
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-002-509-112
Role
alias
Source
TCMBank
Preferred
No
Name
Q27155048
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27155048
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1973645
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1973645
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1973645
Role
alias
Source
itcmdb_public
Preferred
No
Name
STOCK1N-02815
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC4023974
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-isomatrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
苦蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sophora flavescens
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
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2R,9R,17R)-7,13-DIAZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECAN-6-ONE(1S,2R,9R,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one(5beta,6beta,7beta)-Matridin-15-one17801-36-41H,5H,10H-Dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one, dodecahydro-, (7aR,13aR,13bS,13cR)-AIDS-211310AKOS032453456C17442CHEBI:81092IsomatrineMCULE-8400340569MolPort-002-509-112Q27155048SCHEMBL1973645STOCK1N-02815ZINC4023974(+)-isomatrine苦蔘Sophora flavescens2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
17801-36-4
Herb
HBIN014936HBIN030930
Npass
NPC4960
Tcmid
11528
Tcmsp
MOL006565
Sym Map
SMIT08168SMIT16047
Tcm Id
3394
Pub Chem
5271984
Tcmbank
TCMBANKIN058597TCMBANKIN032819
Etcm Ingredient
AIDS211310(+)-isomatrine
Itcmdb Generated
ITX-INGREDIENT-554BA53587B4ITX-INGREDIENT-4F0B76F9AD92ITX-INGREDIENT-A1A5752A0910
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.03856
Jx
1.61532
Jy
1.66912
Bic
0.68137
Cic
1.13136
Phi
2.64562
Sic
0.72868
Log D
-0.144
Sc 0
18
Sc 1
21
Sc 2
31
Type
Other ingredients
Alog P
1.417
Chi 0
12.1125
Chi 1
8.84333
Chi 2
8.09476
In Ch I
InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13-,15-/m1/s1
Mol Wt
248.3699999999999
Pmi X
93.983
Cas Id
17801-36-4
Energy
28.97
Sc 3 C
7
Sc 3 P
46
Smiles
C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1
Zagreb
104
37 Flag
37
Chi 3 C
1.08839
Chi 3 P
7.44787
Chi V 0
11.1831
Chi V 1
7.87935
Chi V 2
6.74062
C Count
15
Kappa 1
11.7959
Kappa 2
4.52861
Kappa 3
1.81474
Mol Log P
1.8717
N Count
2
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
71.447
Chi 3 Ch
0
Dipole X
1.59682
Dipole Y
-4.15604
Dipole Z
0.31081
Iac Mean
1.3294
In Ch Ikey
ZSBXGIUJOOQZMP-QVHKTLOISA-N
Is Chiral
0
Ob Score
68.6767919468.67679268.677
Suppress
0
Tcm Name
苦蔘
Admet Bbb
-0.096
Chi V 3 C
0.77916
Chi V 3 P
5.88295
Es Sum D O
12.176
Es Sum T N
0
E Adj Equ
258.329
E Adj Mag
369.16
Hba Count
1
Hbd Count
0
Iac Total
55.8349
Jurs Rasa
0.86826
Jurs Rncg
0.26214
Jurs Rncs
0.80268
Jurs Rpcg
0.70117
Jurs Rpcs
4.74186
Jurs Rpsa
0.13173
Jurs Sasa
390.272
Jurs Tasa
338.861
Jurs Tpsa
51.4108
Num Atoms
18
Num Bonds
21
Num Rings
4
Shadow Xy
61.5764
Shadow Xz
45.9146
Shadow Yz
33.0648
Shadow Nu
1.8716
V Adj Equ
180.281
V Adj Mag
226.477
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/(+)-isomatrine.mol2
Chi V 3 Ch
0
Dipole Mag
4.46307
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.2729
Kappa 2 Am
4.2244
Kappa 3 Am
1.66461
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.451
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
5.044
Jurs Dpsa 1
-236.661
Jurs Dpsa 3
23.4882
Jurs Fnsa 1
0.8032
Jurs Fnsa 2
-0.91826
Jurs Fnsa 3
-0.05233
Jurs Fpsa 1
0.19679
Jurs Fpsa 2
0.0602
Jurs Fpsa 3
0.00786
Jurs Pnsa 1
313.467
Jurs Pnsa 2
-358.367
Jurs Pnsa 3
-20.4206
Jurs Ppsa 1
76.8053
Jurs Ppsa 3
3.06761
Jurs Wnsa 1
122.337
Jurs Wnsa 2
-139.861
Jurs Wnsa 3
-7.96961
Jurs Wpsa 1
29.975
Jurs Wpsa 3
1.1972
Num Pi Bonds
0
Tcm Name En
Sophora flavescens
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
24.005
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
12.344
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.983
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
1.417
Admet Ext Ppb
-4.77113
Drug Likeness
0.653
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
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
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
2
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
20
Organic Count
18
Rad Of Gyration
2.2329
Shadow Xyfrac
0.6949
Shadow Xzfrac
0.71757
Shadow Yzfrac
0.69837
Strain Energy
4.93
Es Count Ss Ch2
10
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
248.189
Molecular Sasa
439.179
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9433
Shadow Ylength
8.09735
Shadow Zlength
5.84701
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
2
Isomeric Smiles
C1C[C@@H]2[C@@H]3CCCN4[C@@H]3[C@H](CCC4)CN2C(=O)C1
Molecular Savol
375.037
Molecule Weight
248.41
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.45666
Admet Solubility
-3.229
Canonical Smiles
C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1
Herb Alias Names
Isomatrine17801-36-4(1S,2R,9R,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one(5beta,6beta,7beta)-Matridin-15-one(1S,2R,9R,17R)-7,13-diazatetracyclo(7.7.1.02,7.013,17)heptadecan-6-oneSCHEMBL1973645CHEBI:81092AKOS032453456C17442Q27155048
Minimized Energy
24.04
Molecular Weight
248.190
Molecular Volume
214.37
Molecular Weight
248.36g/mol
Molecule Formula
C15H24N2O
Num Macro Chains
0
Molecular Formula
C15H24N2O
Molecular Formula
C15H24N2O
Molecular Formula
C15H24N2O
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
33.7408
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.166
Admet Ext Hepatotoxic
-5.88567
Admet Unknown Alog P98
0
Molecular Surface Area
246.68
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
23.55
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.076
Admet Ext Ppb Applicability#Md
12.6202
Fda Maximum Daily Dose (Fdamdd)
0.322
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.6643
Admet Ext Ppb Applicability#Mdpvalue
0.018882
Molecular Fractional Polar Surface Area
0.095
Admet Ext Hepatotoxic Applicability#Md
10.404
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000668
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.034571
Quantitative Estimate Of Drug Likeness（Qed）
0.653