Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 5Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10295
- Core Entity Id
- 14603
- Source Entity Count
- 1
- Preferred Name
- Alpha-colubrine
- Name En
- Pubchem Id
- 12303796
- Smiles Canonical
- COc1ccc2c(c1)N1C(=O)C[C@@H]3OCC=C4CN5CC[C@@]26[C@@H]5C[C@@H]4[C@@H]3[C@H]16
- Molecular Formula
- C22H24N2O3
- Molecular Weight
- 364.4450
- Inchikey
- CAPUGADOGHKUQS-JPPAUQSISA-N
- Inchi
- InChI=1S/C22H24N2O3/c1-26-13-2-3-15-16(8-13)24-19(25)10-17-20-14-9-18-22(15,21(20)24)5-6-23(18)11-12(14)4-7-27-17/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3/t14-,17-,18-,20-,21-,22+/m0/s1
- Isomeric Smiles
- COC1=CC2=C(C=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5
- Cas Id
- 509-44-4
- Ob Score
- 12.1120
- Mol Logp
- 2.1011
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7160
- Polar Surface Area
- 42.0100
- Molecular Volume
- 292.2300
- Alogp
- 1.1290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-Colubrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-colubrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-colubrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Colubrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
alpha-Colubrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
马钱子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA QIAN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nut-vomitive Poisonnut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.ALPHA.-COLUBRINE
Role
alias
Source
HERB_v2
Preferred
No
Name
.ALPHA.-COLUBRINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
.ALPHA.-COLUBRINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
.ALPHA.-COLUBRINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
11-METHOXYSTRYCHNINE
Role
alias
Source
HERB_v2
Preferred
No
Name
11-METHOXYSTRYCHNINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxystrychnidin-10-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxystrychnidin-10-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methoxystrychnine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxystrychnine
Role
alias
Source
HERB_v2
Preferred
No
Name
42R57747MD
Role
alias
Source
itcmdb_public
Preferred
No
Name
42R57747MD
Role
alias
Source
HERB_v2
Preferred
No
Name
509-44-4
Role
alias
Source
HERB_v2
Preferred
No
Name
509-44-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Strychnidin-10-one, 3-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Strychnidin-10-one, 3-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-42R57747MD
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-42R57747MD
Role
alias
Source
HERB_v2
Preferred
No
Name
Α-Colubrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
α-Colubrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
β-Colubrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-colubrine
Role
alias
Source
TCMBank
Preferred
No
Name
α-colubrine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
马钱子MA QIAN ZINut-vomitive Poisonnut.ALPHA.-COLUBRINE.ALPHA.-COLUBRINE [MI]11-METHOXYSTRYCHNINE3-Methoxystrychnidin-10-one3-Methoxystrychnine42R57747MD509-44-4Strychnidin-10-one, 3-methoxy-UNII-42R57747MDΑ-Colubrineβ-Colubrine
Cross References
Trusted external identifiers retained for this final record.
Cas
509-44-4
Herb
HBIN015458
Npass
NPC67904
Tcmid
308023930
Tcmsp
MOL003430
Sym Map
SMIT05501SMIT14731SMIT22293
Tcm Id
6942
Pub Chem
12303796
Tcmbank
TCMBANKIN012012TCMBANKIN032787TCMBANKIN048525
Etcm Ingredient
alpha-Colubrineα-Colubrineβ-Colubrine
Itcmdb Generated
ITX-INGREDIENT-C37D87240CF6ITX-INGREDIENT-FE78BFB5B92AITX-INGREDIENT-0C45B10F260EITX-INGREDIENT-333D68E2C303ITX-INGREDIENT-5112A8019CBC
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.28248
Jx
1.48013
Jy
1.53575
Bic
0.81603
Cic
0.4724
Phi
2.72792
Sic
0.90064
Log D
0.518
Sc 0
27
Sc 1
33
Sc 2
54
Type
Blood ingredients
Alog P
1.129
Chi 0
17.9135
Chi 1
13.2195
Chi 2
12.8551
In Ch I
InChI=1S/C22H24N2O3/c1-26-13-2-3-15-16(8-13)24-19(25)10-17-20-14-9-18-22(15,21(20)24)5-6-23(18)11-12(14)4-7-27-17/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3/t14-,17-,18-,20-,21-,22+/m0/s1
Mol Wt
364.4450000000002
Pmi X
199.034
Cas Id
509-44-4
Energy
205.29
Sc 3 C
16
Sc 3 P
89
Smiles
c1([H])c([H])c([C@]23[C@@]([H])(N4C([H])([H])C2([H])[H])C([H])([H])[C@@]([H])(C(C4([H])[H])=C([H])C([H])([H])O5)[C@@]([H])([C@]5([H])C([H])([H])C6=O)[C@]3([H])N67)c7c([H])c1OC([H])([H])[H]
Zagreb
174
Chi 3 C
2.21591
Chi 3 P
12.685
Chi V 0
15.558
Chi V 1
10.2733
Chi V 2
9.14279
Kappa 1
16.7603
Kappa 2
5.5727
Kappa 3
1.89067
Mol Log P
2.1011
Sc 3 Ch
0
Version
v2
Alog P Mr
100.97
Chi 3 Ch
0
Dipole X
-2.04553
Dipole Y
2.0636
Dipole Z
0.14725
Iac Mean
1.45867
In Ch Ikey
CAPUGADOGHKUQS-JPPAUQSISA-N
Is Chiral
0
Ob Score
12.112
Suppress
0
Tcm Name
马钱子
Admet Bbb
-0.468
Chi V 3 C
1.47712
Chi V 3 P
8.51787
Es Sum D O
13.334
Es Sum T N
0
E Adj Equ
507.877
E Adj Mag
729.528
Hba Count
3
Hbd Count
0
Iac Total
74.3922
Jurs Rasa
0.78747
Jurs Rncg
0.20144
Jurs Rncs
4.10095
Jurs Rpcg
0.31352
Jurs Rpcs
2.49889
Jurs Rpsa
0.21252
Jurs Sasa
494.419
Jurs Tasa
389.34
Jurs Tpsa
105.078
Num Atoms
27
Num Bonds
33
Num Rings
7
Shadow Xy
86.1975
Shadow Xz
57.5364
Shadow Yz
41.9751
Shadow Nu
2.1412
Tcm Name2
MA QIAN ZI
V Adj Equ
319.486
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/1565.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.90935
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
11.786
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.2579
Kappa 2 Am
4.82725
Kappa 3 Am
1.58728
Num Hdonors
0
Num Chains
2
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
6.434
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.325
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.323
Es Sum Dss C
1.797
Es Sum S Ch3
1.704
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.855
Jurs Dpsa 1
-119.087
Jurs Dpsa 3
47.44
Jurs Fnsa 1
0.62043
Jurs Fnsa 2
-1.14949
Jurs Fnsa 3
-0.07498
Jurs Fpsa 1
0.37956
Jurs Fpsa 2
0.26813
Jurs Fpsa 3
0.02097
Jurs Pnsa 1
306.753
Jurs Pnsa 2
-568.328
Jurs Pnsa 3
-37.0682
Jurs Ppsa 1
187.666
Jurs Ppsa 3
10.3718
Jurs Wnsa 1
151.664
Jurs Wnsa 2
-280.992
Jurs Wnsa 3
-18.3272
Jurs Wpsa 1
92.7855
Jurs Wpsa 3
5.128
Num Pi Bonds
0
Tcm Name En
Nut-vomitive Poisonnut
Admet Psa 2 D
41.866
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.778
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.842
Es Sum Sss Nh
0
Es Sum Ssss C
0.065
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
1.129
Admet Ext Ppb
-4.34698
Drug Likeness
0.716
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
1
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
24
Num Ring Bonds
30
Organic Count
27
Rad Of Gyration
2.91951
Shadow Xyfrac
0.61041
Shadow Xzfrac
0.59347
Shadow Yzfrac
0.63647
Strain Energy
107.57
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
364.179
Molecular Sasa
517.139
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4079
Shadow Ylength
9.80103
Shadow Zlength
6.72886
Admet Bbb Level
2
Isomeric Smiles
COC1=CC2=C(C=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5
Molecular Savol
450.169
Molecule Weight
394.56
Num Atom Classes
27
Num Bridge Bonds
25
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.48538
Admet Solubility
-4.016
Canonical Smiles
COC1=CC2=C(C=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5
Herb Alias Names
3-Methoxystrychnine509-44-43-Methoxystrychnidin-10-oneUNII-42R57747MDStrychnidin-10-one, 3-methoxy-.ALPHA.-COLUBRINE42R57747MD11-METHOXYSTRYCHNINE.ALPHA.-COLUBRINE [MI]
Minimized Energy
97.72
Molecular Weight
364.180
Molecular Volume
292.23
Molecular Weight
364.438
Molecule Formula
C22H24N2O3
Num Macro Chains
0
Molecular Formula
C22H24N2O3
Molecular Formula
C22H24N2O3
Molecular Formula
C22H24N2O3
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5501.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
45.8022
Num Bridge Head Atoms
9
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.809
Admet Ext Hepatotoxic
-9.59963
Admet Unknown Alog P98
0
Molecular Surface Area
327.72
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
42.01
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.088
Admet Ext Ppb Applicability#Md
17.7804
Fda Maximum Daily Dose (Fdamdd)
0.948
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.191
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.128
Admet Ext Hepatotoxic Applicability#Md
12.5214
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.7e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.716