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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30848
- Core Entity Id
- 37471
- Source Entity Count
- 1
- Preferred Name
- Pseudobrucine
- Name En
- Pubchem Id
- 3083630
- Smiles Canonical
- COc1cc2c(cc1OC)[C@]13CCN4CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@H]5C[C@]43O
- Molecular Formula
- C23H26N2O5
- Molecular Weight
- 410.4700
- Inchikey
- JNNROFOMHXIAMQ-UDSSAEOASA-N
- Inchi
- InChI=1S/C23H26N2O5/c1-28-16-7-14-15(8-17(16)29-2)25-19(26)9-18-20-13-10-23(27)22(14,21(20)25)4-5-24(23)11-12(13)3-6-30-18/h3,7-8,13,18,20-21,27H,4-6,9-11H2,1-2H3/t13-,18-,20-,21-,22-,23+/m0/s1
- Isomeric Smiles
- COC1=C(C=C2C(=C1)[C@]34CCN5[C@]3(C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.4297
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7440
- Polar Surface Area
- 71.4700
- Molecular Volume
- 320.7000
- Alogp
- 0.4640
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pseudobrucine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pseudobrucine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pseudobrucine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pseudobrucine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pseudobrucine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
马钱子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA QIAN ZI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-10,11-dimethoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-10,11-dimethoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
16-Hydroxy-2,3-dimethoxystrychnidin-10-one
Role
alias
Source
HERB_v2
Preferred
No
Name
16-Hydroxy-2,3-dimethoxystrychnidin-10-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
16-Hydroxybrucine
Role
alias
Source
HERB_v2
Preferred
No
Name
16-Hydroxybrucine
Role
alias
Source
itcmdb_public
Preferred
No
Name
560-30-5
Role
alias
Source
HERB_v2
Preferred
No
Name
560-30-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132667
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132667
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2164941
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2164941
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 99794
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 99794
Role
alias
Source
HERB_v2
Preferred
No
Name
Strychnidin-10-one, 16-hydroxy-2,3-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Strychnidin-10-one, 16-hydroxy-2,3-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Nut-vomitive Poisonnut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
马钱子MA QIAN ZI(4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-10,11-dimethoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one16-Hydroxy-2,3-dimethoxystrychnidin-10-one16-Hydroxybrucine560-30-5CHEBI:132667CHEMBL2164941NSC 99794Strychnidin-10-one, 16-hydroxy-2,3-dimethoxy-8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinalNut-vomitive Poisonnut
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041014
Npass
NPC10653
Tcmid
18007
Sym Map
SMIT01584
Tcm Id
1507
Pub Chem
3083630
Tcmbank
TCMBANKIN042077TCMBANKIN057027
Etcm Ingredient
Pseudobrucine
Itcmdb Generated
ITX-INGREDIENT-B9630EE57DBEITX-INGREDIENT-10BA4F82CE2F
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.32323
Jx
1.49864
Jy
1.56913
Bic
0.80694
Cic
0.58365
Phi
3.29019
Sic
0.88105
Log D
0.347
Sc 0
30
Sc 1
36
Sc 2
60
Type
Other ingredients
Alog P
0.464
Chi 0
20.4135
Chi 1
14.5302
Chi 2
14.2201
In Ch I
InChI=1S/C23H26N2O5/c1-28-16-7-14-15(8-17(16)29-2)25-19(26)9-18-20-13-10-23(27)22(14,21(20)25)4-5-24(23)11-12(13)3-6-30-18/h3,7-8,13,18,20-21,27H,4-6,9-11H2,1-2H3/t13-,18-,20-,21-,22-,23+/m0/s1
Mol Wt
410.4700000000002
Pmi X
290.469
Energy
238.51
Sc 3 C
20
Sc 3 P
100
Smiles
c1(OC([H])([H])[H])c([H])c([C@]23[C@](N4C([H])([H])C2([H])[H])(O[H])C([H])([H])[C@@]([H])(C(=C5[H])C4([H])[H])[C@]([H])([C@@]([H])(C([H])([H])C6=O)OC5([H])[H])[C@@]3([H])N67)c7c([H])c1OC([H])([H])[H]
Zagreb
192
37 Flag
37
Chi 3 C
2.78777
Chi 3 P
14.1875
Chi V 0
17.2587
Chi V 1
10.898
Chi V 2
9.63535
C Count
23
Kappa 1
19.4676
Kappa 2
6.31555
Kappa 3
2.1168
Mol Log P
1.4297
N Count
2
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
109.011
Chi 3 Ch
0
Dipole X
-3.31485
Dipole Y
1.93431
Dipole Z
-1.9061
Iac Mean
1.52408
In Ch Ikey
JNNROFOMHXIAMQ-UDSSAEOASA-N
Is Chiral
0
Suppress
0
Tcm Name
马钱子
Admet Bbb
-1.144
Chi V 3 C
1.65655
Chi V 3 P
8.95184
Es Sum D O
13.479
Es Sum T N
0
E Adj Equ
576.804
E Adj Mag
828.827
Hba Count
4
Hbd Count
0
Iac Total
85.3489
Jurs Rasa
0.72578
Jurs Rncg
0.15328
Jurs Rncs
6.07699
Jurs Rpcg
0.21553
Jurs Rpcs
1.35348
Jurs Rpsa
0.27421
Jurs Sasa
537.44
Jurs Tasa
390.065
Jurs Tpsa
147.375
Num Atoms
30
Num Bonds
36
Num Rings
7
Shadow Xy
96.4184
Shadow Xz
57.0414
Shadow Yz
40.723
Shadow Nu
2.04171
Tcm Name2
MA QIAN ZI
V Adj Equ
361.961
V Adj Mag
444.235
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/马钱子/structure/Pseudobrucine.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
4.2852
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
12.308
Es Sum Ss O
17.448
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.8646
Kappa 2 Am
5.52523
Kappa 3 Am
1.79897
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
4
Num Rings7
1
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.947
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.161
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.205
Es Sum Dss C
1.458
Es Sum S Ch3
3.251
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.227
Jurs Dpsa 1
63.4773
Jurs Dpsa 3
64.4742
Jurs Fnsa 1
0.44094
Jurs Fnsa 2
-1.07747
Jurs Fnsa 3
-0.09284
Jurs Fpsa 1
0.55905
Jurs Fpsa 2
0.57447
Jurs Fpsa 3
0.02712
Jurs Pnsa 1
236.981
Jurs Pnsa 2
-579.072
Jurs Pnsa 3
-49.8947
Jurs Ppsa 1
300.459
Jurs Ppsa 3
14.5795
Jurs Wnsa 1
127.363
Jurs Wnsa 2
-311.217
Jurs Wnsa 3
-26.8154
Jurs Wpsa 1
161.478
Jurs Wpsa 3
7.83559
Num Pi Bonds
0
Tcm Name En
MA QIAN ZI
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
Admet Psa 2 D
71.611
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.092
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.249
Es Sum Sss Nh
0
Es Sum Ssss C
-1.498
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
1
Admet Alog P98
0.464
Admet Ext Ppb
-3.21355
Drug Likeness
0.744
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
2
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
6
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
30
Organic Count
30
Rad Of Gyration
3.14683
Shadow Xyfrac
0.71672
Shadow Xzfrac
0.56983
Shadow Yzfrac
0.61805
Strain Energy
159.19
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
410.184
Molecular Sasa
556.306
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2962
Shadow Ylength
9.40995
Shadow Zlength
7.00204
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C2C(=C1)[C@]34CCN5[C@]3(C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)O)OC
Molecular Savol
484.159
Num Atom Classes
30
Num Bridge Bonds
25
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.48863
Admet Solubility
-3.154
Canonical Smiles
COC1=C(C=C2C(=C1)C34CCN5C3(CC6C7C4N2C(=O)CC7OCC=C6C5)O)OC
Herb Alias Names
560-30-516-Hydroxy-2,3-dimethoxystrychnidin-10-oneStrychnidin-10-one, 16-hydroxy-2,3-dimethoxy-NSC 99794(4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-10,11-dimethoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one16-HydroxybrucineCHEMBL2164941CHEBI:132667
Minimized Energy
79.32
Molecular Weight
410.180
Molecular Volume
320.7
Molecular Weight
410.463
Molecule Formula
C23H26N2O5
Num Macro Chains
0
Molecular Formula
C23H26N2O5
Molecular Formula
C23H26N2O5
Molecular Formula
C23H26N2O5
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
30
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
87.3345
Num Bridge Head Atoms
9
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.328
Admet Ext Hepatotoxic
-7.36195
Admet Unknown Alog P98
0
Molecular Surface Area
375.52
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
71.47
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.156
Admet Ext Ppb Applicability#Md
18.1924
Fda Maximum Daily Dose (Fdamdd)
0.936
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.3557
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.19
Admet Ext Hepatotoxic Applicability#Md
12.4965
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.9e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.744