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Herb: 6Ingredient: 1Target: 5Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33624
- Core Entity Id
- 40568
- Source Entity Count
- 1
- Preferred Name
- Sophoramine
- Name En
- Pubchem Id
- 169014
- Smiles Canonical
- C1CC2CN3C(=O)C=CC=C3C4C2N(C1)CCC4
- Molecular Formula
- C15H20N2O
- Molecular Weight
- 244.3380
- Inchikey
- MMCQRJPAMIHLQX-ZOWXZIJZSA-N
- Inchi
- InChI=1S/C15H20N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6-7,11-12,15H,2-5,8-10H2/t11-,12+,15-/m0/s1
- Isomeric Smiles
- C1C[C@H]2CN3C(=O)C=CC=C3[C@@H]4[C@H]2N(C1)CCC4
- Cas Id
- 6882-66-2
- Ob Score
- 42.1619
- Mol Logp
- 1.8199
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6950
- Polar Surface Area
- 23.5500
- Molecular Volume
- 205.7900
- Alogp
- 1.1440
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-sophoramine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sophoramine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sophoramine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sophoramine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sophoramine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1S,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
11,12,13,14-Tetradehydromatridin-15-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
11,12,13,14-Tetradehydromatridin-15-one
Role
alias
Source
HERB_v2
Preferred
No
Name
11,12,13,14-Tetradehydromatridin-15-one-, (6.beta.)-
Role
alias
Source
TCMBank
Preferred
No
Name
1H,5H,10H-Dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one, 2,3,6,7,7a,8,13b,13c-octahydro-, (7aS,13bS,13cR)-
Role
alias
Source
TCMBank
Preferred
No
Name
1H,5H,10H-Dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one, 2,3,6,7,7a,8,13b,13c-octahydro-, [7aS-(7a.alpha.,13b.alpha.,13c.beta.)]-
Role
alias
Source
TCMBank
Preferred
No
Name
6-Isosophoramine
Role
alias
Source
TCMBank
Preferred
No
Name
6882-66-2
Role
alias
Source
TCMBank
Preferred
No
Name
6882-66-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
6882-66-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L52YI
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L52YI
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1LDGYG
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6CQP
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1Q6CQP
Role
alias
Source
HERB_v2
Preferred
No
Name
C10782
Role
alias
Source
TCMBank
Preferred
No
Name
C10782
Role
alias
Source
HERB_v2
Preferred
No
Name
C10782
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9198
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9198
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3590540
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3590540
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isosophoramine
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD01632128
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD01632128
Role
alias
Source
itcmdb_public
Preferred
No
Name
MMCQRJPAMIHLQX-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Matridin-15-one, 11,12,13,14-tetradehydro-
Role
alias
Source
TCMBank
Preferred
No
Name
Matridin-15-one, 11,12,13,14-tetradehydro-, (6.beta.)-
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-57738
Role
alias
Source
TCMBank
Preferred
No
Name
sophoramine
Role
alias
Source
TCMBank
Preferred
No
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
Name
白刺花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI CI HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Vetchleaf Sophora
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-sophoramine(1S,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one11,12,13,14-Tetradehydromatridin-15-one11,12,13,14-Tetradehydromatridin-15-one-, (6.beta.)-1H,5H,10H-Dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one, 2,3,6,7,7a,8,13b,13c-octahydro-, (7aS,13bS,13cR)-1H,5H,10H-Dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one, 2,3,6,7,7a,8,13b,13c-octahydro-, [7aS-(7a.alpha.,13b.alpha.,13c.beta.)]-6-Isosophoramine6882-66-2AC1L52YIAC1LDGYGAC1Q6CQPC10782CHEBI:9198CHEMBL3590540IsosophoramineMFCD01632128MMCQRJPAMIHLQX-UHFFFAOYSA-NMatridin-15-one, 11,12,13,14-tetradehydro-Matridin-15-one, 11,12,13,14-tetradehydro-, (6.beta.)-STOCK1N-57738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白刺花BAI CI HUAVetchleaf Sophora
Cross References
Trusted external identifiers retained for this final record.
Cas
6882-66-2
Herb
HBIN044381
Npass
NPC14586
Tcmid
20078
Tcmsp
MOL003676
Sym Map
SMIT05712SMIT17759
Tcm Id
24705889
Pub Chem
169014618327
Tcmbank
TCMBANKIN029350TCMBANKIN033070TCMBANKIN057275
Etcm Ingredient
(+)-sophoramine
Itcmdb Generated
ITX-INGREDIENT-58567DB4F6D3ITX-INGREDIENT-7E97C4B0079EITX-INGREDIENT-A931AAA7389A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.50325
Jx
1.69169
Jy
1.74703
Bic
0.76407
Cic
0.66666
Phi
2.3717
Sic
0.84012
Log D
-0.417
Sc 0
18
Sc 1
21
Sc 2
31
Alog P
1.144
Chi 0
12.1125
Chi 1
8.84333
Chi 2
8.09476
In Ch I
InChI=1S/C15H20N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6-7,11-12,15H,2-5,8-10H2/t11-,12+,15-/m0/s1
Mol Wt
244.3379999999999
Pmi X
93.743
Cas Id
6882-66-2
Energy
33.74
Sc 3 C
7
Sc 3 P
46
Smiles
C1CC2CN3C(=O)C=CC=C3C4C2N(C1)CCC4
Zagreb
104
37 Flag
37
Chi 3 C
1.08839
Chi 3 P
7.44787
Chi V 0
10.7165
Chi V 1
7.28232
Chi V 2
6.07708
C Count
15
Kappa 1
11.7959
Kappa 2
4.52861
Kappa 3
1.81474
Mol Log P
1.8199
N Count
2
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
74.109
Chi 3 Ch
0
Dipole X
1.73825
Dipole Y
-3.70971
Dipole Z
-0.24715
Iac Mean
1.3784
In Ch Ikey
MMCQRJPAMIHLQX-ZOWXZIJZSA-N
Is Chiral
0
Ob Score
42.16188342.1618831242.162
Suppress
1
Tcm Name
苦蔘
Admet Bbb
-0.18
Chi V 3 C
0.70598
Chi V 3 P
5.17804
Es Sum D O
12.048
Es Sum T N
0
E Adj Equ
258.329
E Adj Mag
369.16
Hba Count
1
Hbd Count
0
Iac Total
52.3793
Jurs Rasa
0.86194
Jurs Rncg
0.26675
Jurs Rncs
0.75848
Jurs Rpcg
0.75745
Jurs Rpcs
6.22013
Jurs Rpsa
0.13805
Jurs Sasa
393.695
Jurs Tasa
339.344
Jurs Tpsa
54.3511
Num Atoms
18
Num Bonds
21
Num Rings
4
Shadow Xy
60.9521
Shadow Xz
44.3098
Shadow Yz
33.0624
Shadow Nu
1.91951
Tcm Name2
BAI CI HUA
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/(+)-sophoramine.mol2
Reference
2, 6, 546, 564, 900
Chi V 3 Ch
0
Dipole Mag
4.1042
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
10.798
Kappa 2 Am
3.95359
Kappa 3 Am
1.53319
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
5.837
Es Sum Dss C
1.503
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.753
Jurs Dpsa 1
-234.771
Jurs Dpsa 3
24.356
Jurs Fnsa 1
0.79816
Jurs Fnsa 2
-0.89577
Jurs Fnsa 3
-0.05469
Jurs Fpsa 1
0.20183
Jurs Fpsa 2
0.06455
Jurs Fpsa 3
0.00717
Jurs Pnsa 1
314.233
Jurs Pnsa 2
-352.659
Jurs Pnsa 3
-21.5311
Jurs Ppsa 1
79.4621
Jurs Ppsa 3
2.82493
Jurs Wnsa 1
123.712
Jurs Wnsa 2
-138.84
Jurs Wnsa 3
-8.47669
Jurs Wpsa 1
31.2839
Jurs Wpsa 3
1.11216
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
8.664
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.025
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
1.144
Admet Ext Ppb
-3.94458
Drug Likeness
0.695
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
3
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
20
Organic Count
18
Rad Of Gyration
2.29845
Shadow Xyfrac
0.69467
Shadow Xzfrac
0.73563
Shadow Yzfrac
0.72329
Strain Energy
5.16
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
244.158
Molecular Sasa
428.414
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7526
Shadow Ylength
8.16007
Shadow Zlength
5.60175
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
2
Isomeric Smiles
C1C[C@H]2CN3C(=O)C=CC=C3[C@@H]4[C@H]2N(C1)CCC4
Molecular Savol
371.45
Molecule Weight
244.37
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.28451
Admet Solubility
-2.99
Canonical Smiles
C1CC2CN3C(=O)C=CC=C3C4C2N(C1)CCC4
Herb Alias Names
6882-66-211,12,13,14-Tetradehydromatridin-15-oneC10782(1S,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-oneAC1Q6CQPAC1L52YIMFCD01632128CHEBI:9198CHEMBL3590540
Minimized Energy
28.58
Molecular Weight
244.160
Molecular Volume
205.79
Molecular Weight
244.33
Num Macro Chains
0
Molecular Formula
C15H20N2O
Molecular Formula
C15H20N2O
Molecular Formula
C15H20N2O
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
Link Ingredient Id
5712.0
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
-1.274
Admet Ext Hepatotoxic
-5.25575
Admet Unknown Alog P98
0
Molecular Surface Area
238.43
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
0.078
Admet Ext Ppb Applicability#Md
12.4872
Fda Maximum Daily Dose (Fdamdd)
0.882
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.7992
Admet Ext Ppb Applicability#Mdpvalue
0.027742
Molecular Fractional Polar Surface Area
0.098
Admet Ext Hepatotoxic Applicability#Md
8.84679
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000488
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.534986
Quantitative Estimate Of Drug Likeness（Qed）
0.695