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Herb: 3Ingredient: 1Target: 4Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8057
- Core Entity Id
- 12128
- Source Entity Count
- 1
- Preferred Name
- Baptifoline
- Name En
- Pubchem Id
- 118701431
- Smiles Canonical
- O=c1cccc2n1C[C@H]1C[C@@H]2CN2CC[C@@H](O)C[C@H]12
- Molecular Formula
- C15H20N2O2
- Molecular Weight
- 260.3370
- Inchikey
- AOOCSKCGZYCEJX-NRWUCQMLSA-N
- Inchi
- InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11-,12+,14-/m1/s1
- Isomeric Smiles
- C1CN2C[C@H]3C[C@@H]([C@H]2C[C@H]1O)CN4C3=CC=CC4=O
- Cas Id
- 732-50-3
- Ob Score
- 26.9668
- Mol Logp
- 0.7907
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7500
- Polar Surface Area
- 43.7800
- Molecular Volume
- 208.8800
- Alogp
- -0.3400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1R,9R,10R,12S)-12-Hydroxy-7,15-Diazatetracyclo[7.7.1.02,7.010,15]Heptadeca-2,4-Dien-6-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7,14-Methano-4H,6H-Dipyrido(1,2-A:1',2'-E)(1,5)Diazocin-4-One, 7,7A,8,9,10,11,13,14-Octahydro-9-Hydroxy-, (7R-(7Alpha,7Abeta,9Alpha,14Alpha))-
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Baptifoline
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-baptifoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-baptifoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R,9R,10R,12S)-12-Hydroxy-7,15-Diazatetracyclo[7.7.1.02,7.010,15]Heptadeca-2,4-Dien-6-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7,14-Methano-4H,6H-Dipyrido(1,2-A:1',2'-E)(1,5)Diazocin-4-One, 7,7A,8,9,10,11,13,14-Octahydro-9-Hydroxy-, (7R-(7Alpha,7Abeta,9Alpha,14Alpha))-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7,14-Methano-4H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-4-one, 7,7a,8,9,10,11,13,14-octahydro-9-hydroxy-, (7R-(7alpha,7abeta,9alpha,14alpha))-
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7,14-methano-4h,6h-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-4-one,7,7a,8,9,10,11,13,14-octahydro-9-hydroxy-,(7r-(7alpha,7abeta,9alpha,14alpha))-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7,14-methano-4h,6h-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-4-one,7,7a,8,9,10,11,13,14-octahydro-9-hydroxy-,(7r-(7alpha,7abeta,9alpha,14alpha))-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Baptifoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Baptifoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Baptifoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
山豆根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
苦参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lightyellow Sophora
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sophora tonkinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,9R,10R,12S)-12-Hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,9R,10R,12S)-12-Hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(7R,7aR,9S,14R)-9-Hydroxy-7,7a,8,9,10,11,13,14-octahydro-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocin-4(6H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7R,7aR,9S,14R)-9-Hydroxy-7,7a,8,9,10,11,13,14-octahydro-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocin-4(6H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
27F71M186X
Role
alias
Source
itcmdb_public
Preferred
No
Name
27F71M186X
Role
alias
Source
HERB_v2
Preferred
No
Name
7,14-METHANO-2H,11H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-11-ONE, 1,3,4,6,7,13,14,14A-OCTAHYDRO-2-HYDROXY-, (2S,7R,14R,14AR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,14-METHANO-2H,11H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-11-ONE, 1,3,4,6,7,13,14,14A-OCTAHYDRO-2-HYDROXY-, (2S,7R,14R,14AR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7,14-Methano-4H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-4-one, 7,7a,8,9,10,11,13,14-octahydro-9-hydroxy-, (7R-(7alpha,7abeta,9alpha,14alpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,14-Methano-4H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-4-one, 7,7a,8,9,10,11,13,14-octahydro-9-hydroxy-, (7R-(7alpha,7abeta,9alpha,14alpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
732-50-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
732-50-3
Role
alias
Source
HERB_v2
Preferred
No
Name
BAPTIFOLINE, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Baptifoline
Role
alias
Source
HERB_v2
Preferred
No
Name
Epibaptifoline
Role
alias
Source
SymMap_v2
Preferred
No
Name
Epibaptifoline
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL564362
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL564362
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-27F71M186X
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-27F71M186X
Role
alias
Source
itcmdb_public
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
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,9R,10R,12S)-12-Hydroxy-7,15-Diazatetracyclo[7.7.1.02,7.010,15]Heptadeca-2,4-Dien-6-One7,14-Methano-4H,6H-Dipyrido(1,2-A:1',2'-E)(1,5)Diazocin-4-One, 7,7A,8,9,10,11,13,14-Octahydro-9-Hydroxy-, (7R-(7Alpha,7Abeta,9Alpha,14Alpha))-(-)-baptifoline7,14-methano-4h,6h-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-4-one,7,7a,8,9,10,11,13,14-octahydro-9-hydroxy-,(7r-(7alpha,7abeta,9alpha,14alpha))-山豆根苦参KU SHENLightyellow SophoraSophora tonkinensis(7R,7aR,9S,14R)-9-Hydroxy-7,7a,8,9,10,11,13,14-octahydro-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocin-4(6H)-one27F71M186X7,14-METHANO-2H,11H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-11-ONE, 1,3,4,6,7,13,14,14A-OCTAHYDRO-2-HYDROXY-, (2S,7R,14R,14AR)-732-50-3BAPTIFOLINE, (-)-EpibaptifolineSCHEMBL564362UNII-27F71M186X2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
732-50-3
Herb
HBIN012873HBIN017585
Npass
NPC160033
Tcmid
2145
Tcmsp
MOL006590
Sym Map
SMIT08185SMIT14437SMIT19709
Tcm Id
6429
Pub Chem
11870143113167607916054344294362130791746689
Tcmbank
TCMBANKIN011171TCMBANKIN018675TCMBANKIN023917TCMBANKIN051178
Etcm Ingredient
(-)-baptifolineBaptifoline
Itcmdb Generated
ITX-INGREDIENT-658A6818F181ITX-INGREDIENT-B4A4949B7EB1ITX-INGREDIENT-D342E0E0A272ITX-INGREDIENT-DF1202108302ITX-INGREDIENT-E7AB265B71FB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.61634
Jx
1.59081
Jy
1.65094
Bic
0.77873
Cic
0.63157
Phi
2.57075
Sic
0.85132
Log D
-1.901
Sc 0
19
Sc 1
22
Sc 2
33
Type
Blood ingredientsOther ingredients
Alog P
-0.34
Chi 0
12.9828
Chi 1
9.22034
Chi 2
8.80532
In Ch I
InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11-,12+,14-/m1/s1
Mol Wt
260.337
Pmi X
105.21671.1279
Cas Id
732-50-3
Energy
3.7539.61
Sc 3 C
8
Sc 3 P
47
Smiles
C([H])([H])([C@@]([H])(C(N(C1([H])[H])C(=O)C([H])=C2[H])=C2[H])C([H])([H])N(C([H])([H])C([H])([H])[C@@]([H])(O[H])C3([H])[H])[C@]34[H])[C@]14[H]C1CN2CC3CC(C2CC1O)CN4C3=CC=CC4=ON12C(=C([H])C([H])=C([H])C1=O)[C@@]([H])(C([H])([H])[C@@]3([H])C2([H])[H])C([H])([H])N(C([H])([H])C([H])([H])[C@]([H])(O[H])C4([H])[H])[C@@]34[H]
Zagreb
110
37 Flag
37
Chi 3 C
1.43262
Chi 3 P
7.78496
Chi V 0
11.034
Chi V 1
7.34018
Chi V 2
6.33268
C Count
15
Kappa 1
12.719
Kappa 2
4.77685
Kappa 3
2.08601
Mol Log P
0.7906999999999997
N Count
2
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
75.692
Chi 3 Ch
0
Dipole X
-0.63856-1.05267
Dipole Y
-5.237384.70944
Dipole Z
0.273730.28834
Iac Mean
1.46381
In Ch Ikey
AOOCSKCGZYCEJX-NRWUCQMLSA-N
Is Chiral
0
Ob Score
26.96683626.9668363726.967
Suppress
0
Tcm Name
山豆根苦参
Admet Bbb
-0.968
Chi V 3 C
0.8809
Chi V 3 P
5.23728
Es Sum D O
12.019
Es Sum T N
0
E Adj Equ
278.124
E Adj Mag
398.93
Hba Count
1
Hbd Count
1
Iac Total
57.0888
Jurs Rasa
0.744670.76426
Jurs Rncg
0.27937
Jurs Rncs
11.913613.8294
Jurs Rpcg
0.64538
Jurs Rpcs
4.832215.6116
Jurs Rpsa
0.235730.25532
Jurs Sasa
406.394407.99
Jurs Tasa
302.632311.81
Jurs Tpsa
103.76296.1793
Num Atoms
19
Num Bonds
22
Num Rings
4
Shadow Xy
57.791661.5432
Shadow Xz
48.516648.8334
Shadow Yz
29.847637.5297
Shadow Nu
1.650151.8785
Tcm Name2
KU SHEN
V Adj Equ
193.045
V Adj Mag
240.215
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山豆根/Structures/(-)-baptifoline.mol2/TCM_database/2003_3d_all/801.mol2
Reference
2, 1521
Chi V 3 Ch
0
Dipole Mag
4.761285.34912
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
9.899
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.6764
Kappa 2 Am
4.18316
Kappa 3 Am
1.77288
Num Hdonors
1
Num Chains
2
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
5.666
Es Sum Dss C
1.352
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.517
Jurs Dpsa 1
-104.97-94.4886
Jurs Dpsa 3
38.37540.9234
Jurs Fnsa 1
0.615790.62914
Jurs Fnsa 2
-0.86626-0.88503
Jurs Fnsa 3
-0.08371-0.0919
Jurs Fpsa 1
0.370850.3842
Jurs Fpsa 2
0.139210.14422
Jurs Fpsa 3
0.00880.01035
Jurs Pnsa 1
251.239255.682
Jurs Pnsa 2
-353.421-359.671
Jurs Pnsa 3
-34.1515-37.346
Jurs Ppsa 1
150.712156.75
Jurs Ppsa 3
3.577384.22347
Jurs Wnsa 1
102.503103.908
Jurs Wnsa 2
-144.192-146.168
Jurs Wnsa 3
-13.9335-15.1772
Jurs Wpsa 1
61.248763.9526
Jurs Wpsa 3
1.453821.72313
Num Pi Bonds
0
Tcm Name En
Lightyellow Sophora Sophora tonkinensis
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
44.821
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.857
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.353
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
-0.34
Admet Ext Ppb
-6.3386
Drug Likeness
0.75
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
3
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
2
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
20
Organic Count
19
Rad Of Gyration
2.661182.69805
Shadow Xyfrac
0.631890.73842
Shadow Xzfrac
0.615270.64322
Shadow Yzfrac
0.672740.67714
Strain Energy
16.084.89
Es Count Ss Ch2
6
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
260.152
Molecular Sasa
433.641
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.444211.9033
Shadow Ylength
7.001727.99155
Shadow Zlength
6.336596.93527
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
C1CN2C[C@H]3C[C@@H]([C@H]2C[C@H]1O)CN4C3=CC=CC4=O
Molecular Savol
376.718
Molecule Weight
260.37
Num Atom Classes
19
Num Bridge Bonds
10
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.95873
Admet Solubility
-1.259
Canonical Smiles
C1CN2CC3CC(C2CC1O)CN4C3=CC=CC4=O
Herb Alias Names
BaptifolineUNII-27F71M186X732-50-327F71M186XBAPTIFOLINE, (-)-(1R,9R,10R,12S)-12-Hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one(7R,7aR,9S,14R)-9-Hydroxy-7,7a,8,9,10,11,13,14-octahydro-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocin-4(6H)-one7,14-METHANO-2H,11H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-11-ONE, 1,3,4,6,7,13,14,14A-OCTAHYDRO-2-HYDROXY-, (2S,7R,14R,14AR)-7,14-Methano-4H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-4-one, 7,7a,8,9,10,11,13,14-octahydro-9-hydroxy-, (7R-(7alpha,7abeta,9alpha,14alpha))-SCHEMBL564362
Minimized Energy
-1.1423.53
Molecular Weight
260.150
Molecular Volume
208.88214.37
Molecular Weight
260.33260.33 g/mol260.332
Molecule Formula
C15H20N2O2
Num Macro Chains
0
Molecular Formula
C15H20N2O2
Molecular Formula
C15H20N2O2
Molecular Formula
C15H20N2O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
69.2423
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.51
Admet Ext Hepatotoxic
-5.51045
Admet Unknown Alog P98
0
Molecular Surface Area
249.44
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
43.78
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.159
Admet Ext Ppb Applicability#Md
12.6171
Fda Maximum Daily Dose (Fdamdd)
0.9640.965
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.4892
Admet Ext Ppb Applicability#Mdpvalue
0.019057
Molecular Fractional Polar Surface Area
0.175
Admet Ext Hepatotoxic Applicability#Md
8.99905
Admet Ext Cyp2 D6 Applicability#Mdpvalue
8e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.45748
Quantitative Estimate Of Drug Likeness（Qed）
0.750