ITCMDBv1
IngredientID 13078

Brucine

C23H26N2O4

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 10Ingredient: 1Reference: 3Target: 12Links: 25
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13078
Core Entity Id
17706
Source Entity Count
1
Preferred Name
Brucine
Name En
Pubchem Id
442021
Smiles Canonical
COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC
Molecular Formula
C23H26N2O4
Molecular Weight
394.4710
Inchikey
RRKTZKIUPZVBMF-IBTVXLQLSA-N
Inchi
InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1
Isomeric Smiles
COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC
Cas Id
357-57-3
Ob Score
7.6070
Mol Logp
2.1097
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
0.7190
Polar Surface Area
51.2400
Molecular Volume
315.5500
Alogp
1.1120

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Brucine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Brucine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Brucine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Brucine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
brucine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Brucine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Brucine
Role
alias
Source
itcmdb_public
Preferred
No
Name
10,11-Dimethoxystrychnine
Role
alias
Source
itcmdb_public
Preferred
No
Name
10,11-Dimethoxystrychnine
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Dimethoxystrychnidin-10-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Dimethoxystrychnidin-10-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dimethoxystrychnine
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Dimethoxystrychnine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-dimethoxystrychnidin-10-one
Role
alias
Source
TCMBank
Preferred
No
Name
357-57-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
357-57-3
Role
alias
Source
HERB_v2
Preferred
No
Name
357-57-3 (FREE BASE)
Role
alias
Source
TCMBank
Preferred
No
Name
399027_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4845-99-2 (MONOSULFATE)
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001990
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS002665
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-0718
Role
alias
Source
TCMBank
Preferred
No
Name
Brucin
Role
alias
Source
TCMBank
Preferred
No
Name
Brucina
Role
alias
Source
TCMBank
Preferred
No
Name
Brucine
Role
alias
Source
TCMBank
Preferred
No
Name
Brucine, Anhydrous
Role
alias
Source
HERB_v2
Preferred
No
Name
Brucine, Anhydrous
Role
alias
Source
itcmdb_public
Preferred
No
Name
Brucinum
Role
alias
Source
HERB_v2
Preferred
No
Name
Brucinum
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09084
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001865
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000515808
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000112281
Role
alias
Source
TCMBank
Preferred
No
Name
Strychnidin-10-one, 2,3-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Strychnidin-10-one, 2,3-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UN 1570
Role
alias
Source
TCMBank
Preferred
No
Name
l-Brucine
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Brucine
Role
alias
Source
TCMBank
Preferred
No
Name
l-Brucine
Role
alias
Source
itcmdb_public
Preferred
No
Name
nchembio.2007.55-comp3
Role
alias
Source
TCMBank
Preferred
No
Name
吕宋果;马钱子;词马钱子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LV SONG GUO;Aculeate Poisonnut*;CI MA QIAN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ignat Poisonnut Seed;Nut-vomitive Poisonnut;Aculeate Poisonnut*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-Brucine10,11-Dimethoxystrychnine2,3-Dimethoxystrychnidin-10-one2,3-Dimethoxystrychnine357-57-3357-57-3 (FREE BASE)399027_ALDRICH4845-99-2 (MONOSULFATE)ACon1_001990AIDS002665BB_NC-0718BrucinBrucinaBrucine, AnhydrousBrucinumC09084InChI=1/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2HMEGxp0_001865MLS000515808SMR000112281Strychnidin-10-one, 2,3-dimethoxy-UN 1570l-Brucinenchembio.2007.55-comp3吕宋果;马钱子;词马钱子LV SONG GUO;Aculeate Poisonnut*;CI MA QIAN ZIIgnat Poisonnut Seed;Nut-vomitive Poisonnut;Aculeate Poisonnut*

Cross References

Trusted external identifiers retained for this final record.

Cas
357-57-3
Hit
C1197
Herb
HBIN018923
Npass
NPC159815
Tcmid
2678
Tcmsp
MOL003435
Sym Map
SMIT00180
Tcm Id
118731187411875118761187716568165691657017243172446089
Pub Chem
442021
Tcmbank
TCMBANKIN036812TCMBANKIN054566
Etcm Ingredient
Brucine
Itcmdb Generated
ITX-INGREDIENT-A16AFD44CB16ITX-INGREDIENT-14CD042E477D

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.21126
Jx
1.47288
Jy
1.53722
Bic
0.7913
Cic
0.64671
Phi
3.21953
Sic
0.86687
Log D
0.483
Sc 0
29
Sc 1
35
Sc 2
57
Type
Blood ingredients,Other ingredients
Alog P
1.112
Chi 0
19.4908
Chi 1
14.1682
Chi 2
13.5758
In Ch I
InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1
Mol Wt
394.4710000000002
Pmi X
266.923
Cas Id
357-57-3
Energy
202.48
Sc 3 C
17
Sc 3 P
94
Smiles
COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC
Zagreb
184
37 Flag
37
Chi 3 C
2.34512
Chi 3 P
13.4633
Chi V 0
16.8889
Chi V 1
10.8024
Chi V 2
9.48405
C Count
23
Kappa 1
18.56
Kappa 2
6.28254
Kappa 3
2.14214
Mol Log P
2.1097
N Count
2
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
107.433
Chi 3 Ch
0
Dipole X
-2.1162
Dipole Y
-3.44512
Dipole Z
-1.10856
Iac Mean
1.48584
In Ch Ikey
RRKTZKIUPZVBMF-IBTVXLQLSA-N
Is Chiral
0
Ob Score
7.6077.6073787.607378065
Suppress
0
Tcm Name
吕宋果;马钱子;词马钱子
Admet Bbb
-0.614
Chi V 3 C
1.52693
Chi V 3 P
8.81485
Es Sum D O
13.457
Es Sum T N
0
E Adj Equ
547.092
E Adj Mag
778.949
Hba Count
4
Hbd Count
0
Iac Total
81.7214
Jurs Rasa
0.79519
Jurs Rncg
0.17527
Jurs Rncs
3.64335
Jurs Rpcg
0.25037
Jurs Rpcs
1.75371
Jurs Rpsa
0.2048
Jurs Sasa
532.441
Jurs Tasa
423.395
Jurs Tpsa
109.045
Num Atoms
29
Num Bonds
35
Num Rings
7
Shadow Xy
94.736
Shadow Xz
55.5647
Shadow Yz
47.521
Shadow Nu
2.13632
Tcm Name2
LV SONG GUO;Aculeate Poisonnut*;CI MA QIAN ZI
V Adj Equ
347.732
V Adj Mag
429.05
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/马钱子/structure/brucine.mol2
Reference
1, 4, 543, 576, 5501, 5507, 5508
Chi V 3 Ch
0
Dipole Mag
4.19237
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
17.583
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.002
Kappa 2 Am
5.4915
Kappa 3 Am
1.81751
Num Hdonors
0
Num Chains
3
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
4.21
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.794
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.312
Es Sum Dss C
1.743
Es Sum S Ch3
3.36
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.806
Jurs Dpsa 1
25.4847
Jurs Dpsa 3
50.89
Jurs Fnsa 1
0.47606
Jurs Fnsa 2
-1.01371
Jurs Fnsa 3
-0.06823
Jurs Fpsa 1
0.52393
Jurs Fpsa 2
0.46345
Jurs Fpsa 3
0.02735
Jurs Pnsa 1
253.478
Jurs Pnsa 2
-539.738
Jurs Pnsa 3
-36.3248
Jurs Ppsa 1
278.963
Jurs Ppsa 3
14.5652
Jurs Wnsa 1
134.962
Jurs Wnsa 2
-287.379
Jurs Wnsa 3
-19.3408
Jurs Wpsa 1
148.531
Jurs Wpsa 3
7.75512
Num Pi Bonds
0
Tcm Name En
Ignat Poisonnut Seed;Nut-vomitive Poisonnut;Aculeate Poisonnut*
Admet Psa 2 D
50.796
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.566
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.606
Es Sum Sss Nh
0
Es Sum Ssss C
-0.025
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
1.112
Admet Ext Ppb
-5.42055
Drug Likeness
0.719
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
5
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
30
Organic Count
29
Rad Of Gyration
2.83068
Shadow Xyfrac
0.64129
Shadow Xzfrac
0.5821
Shadow Yzfrac
0.68721
Strain Energy
70.96
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
394.189
Molecular Sasa
553.325
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2801
Shadow Ylength
10.3449
Shadow Zlength
6.68443
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC
Molecular Savol
480.987
Molecule Weight
394.51
Num Atom Classes
29
Num Bridge Bonds
25
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.75051
Admet Solubility
-3.975
Canonical Smiles
COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC
Herb Alias Names
357-57-310,11-DimethoxystrychnineBrucinum2,3-Dimethoxystrychnine(-)-Brucinel-Brucine2,3-Dimethoxystrychnidin-10-oneBrucine, AnhydrousStrychnidin-10-one, 2,3-dimethoxy-
Minimized Energy
131.52
Molecular Weight
394.190
Molecular Volume
315.55
Molecular Weight
394.46
Molecule Formula
C23H26N2O4
Num Macro Chains
0
Molecular Formula
C23H26N2O4
Molecular Formula
C23H26N2O4
Molecular Formula
C23H26N2O4
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
29
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
51.8329
Num Bridge Head Atoms
9
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.85
Admet Ext Hepatotoxic
-9.3974
Admet Unknown Alog P98
0
Molecular Surface Area
363.08
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
6
Molecular Polar Surface Area
51.24
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.093
Admet Ext Ppb Applicability#Md
18.5294
Fda Maximum Daily Dose (Fdamdd)
0.928
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.2079
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.141
Admet Ext Hepatotoxic Applicability#Md
12.979
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
2e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.719