ITCMDBv1
IngredientID 21960

Icajine

C22H24N2O3

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21960
Core Entity Id
27595
Source Entity Count
1
Preferred Name
Icajine
Name En
Pubchem Id
3083907
Smiles Canonical
CN1CC[C@@]23C(=O)C[C@@H]4C(=CCO[C@@H]5CC(=O)N(c6ccccc62)[C@@H]3[C@H]45)C1
Molecular Formula
C22H24N2O3
Molecular Weight
364.4450
Inchikey
RNZRHJNFQWMXHB-ZXXLSYNSSA-N
Inchi
InChI=1S/C22H24N2O3/c1-23-8-7-22-15-4-2-3-5-16(15)24-19(26)11-17-20(21(22)24)14(10-18(22)25)13(12-23)6-9-27-17/h2-6,14,17,20-21H,7-12H2,1H3/t14-,17-,20-,21-,22+/m0/s1
Isomeric Smiles
CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=CC=CC=C36)C1
Cas Id
Ob Score
Mol Logp
1.9092
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.6600
Polar Surface Area
49.8500
Molecular Volume
286.0600
Alogp
0.8880

Names

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

Name
Icajine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Icajine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Icajine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Icajine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Icajine
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
(1S,10S,22R,23R,24S)-4-methyl-9-oxa-4,13-diazahexacyclo(11.6.5.01,24.06,22.010,23.014,19)tetracosa-6,14,16,18-tetraene-12,20-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,10S,22R,23R,24S)-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-12,20-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,6aS,12aS,12bR,12cS)-15-methyl-4a,5,12,12a,12b,12c-hexahydro-11H-6a,4-(ethanoiminomethano)-1-oxa-10b-azacyclohepta(1,2,3-cd)fluoranthene-6,11(2H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,6aS,12aS,12bR,12cS)-15-methyl-4a,5,12,12a,12b,12c-hexahydro-11H-6a,4-(ethanoiminomethano)-1-oxa-10b-azacyclohepta[1,2,3-cd]fluoranthene-6,11(2H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
16,19-Secostrychnidine-10,16-dione, 19-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
16,19-Secostrychnidine-10,16-dione, 19-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
19-methyl-16,19-seco-strychnidine-10,16-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
19-methyl-16,19-seco-strychnidine-10,16-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
5525-31-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
5525-31-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132668
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132668
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methylpseudostrychnine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Methylpseudostrychnine
Role
alias
Source
HERB_v2
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
长籽马钱;马钱子;中非马钱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG ZI MA QIAN;MA QIAN ZI;ZHONG FEI MA QIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wallich Poisonnut;Central-African Poisonnut*;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(1S,10S,22R,23R,24S)-4-methyl-9-oxa-4,13-diazahexacyclo(11.6.5.01,24.06,22.010,23.014,19)tetracosa-6,14,16,18-tetraene-12,20-dione(1S,10S,22R,23R,24S)-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-12,20-dione(4aR,6aS,12aS,12bR,12cS)-15-methyl-4a,5,12,12a,12b,12c-hexahydro-11H-6a,4-(ethanoiminomethano)-1-oxa-10b-azacyclohepta(1,2,3-cd)fluoranthene-6,11(2H)-dione(4aR,6aS,12aS,12bR,12cS)-15-methyl-4a,5,12,12a,12b,12c-hexahydro-11H-6a,4-(ethanoiminomethano)-1-oxa-10b-azacyclohepta[1,2,3-cd]fluoranthene-6,11(2H)-dione16,19-Secostrychnidine-10,16-dione, 19-methyl-19-methyl-16,19-seco-strychnidine-10,16-dione5525-31-5CHEBI:132668N-Methylpseudostrychnine8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal长籽马钱;马钱子;中非马钱CHANG ZI MA QIAN;MA QIAN ZI;ZHONG FEI MA QIANWallich Poisonnut;Central-African Poisonnut*;Nut-vomitive Poisonnut

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN029919
Npass
NPC96901
Tcmid
10938
Sym Map
SMIT15934
Pub Chem
3083907
Tcmbank
TCMBANKIN038712TCMBANKIN051085
Etcm Ingredient
Icajine
Itcmdb Generated
ITX-INGREDIENT-27770AF0FE0DITX-INGREDIENT-A7FA52A59DDA

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.18045
Jx
1.61534
Jy
1.67193
Bic
0.79659
Cic
0.57443
Phi
3.14257
Sic
0.87919
Log D
0.787
Sc 0
27
Sc 1
32
Sc 2
51
Type
Other ingredients
Alog P
0.888
Chi 0
18.3361
Chi 1
13.109
Chi 2
12.6919
In Ch I
InChI=1S/C22H24N2O3/c1-23-8-7-22-15-4-2-3-5-16(15)24-19(26)11-17-20(21(22)24)14(10-18(22)25)13(12-23)6-9-27-17/h2-6,14,17,20-21H,7-12H2,1H3/t14-,17-,20-,21-,22+/m0/s1
Mol Wt
364.4450000000001
Pmi X
268.054
Energy
93.34
Sc 3 C
15
Sc 3 P
81
Smiles
c1([H])c([H])c([C@]23C(=O)C([H])([H])[C@]([H])(C(=C4[H])C([H])([H])N(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])([C@@]([H])(C([H])([H])C5=O)OC4([H])[H])[C@@]3([H])N56)c6c([H])c1[H]
Zagreb
166
37 Flag
37
Chi 3 C
2.22007
Chi 3 P
11.8982
Chi V 0
15.558
Chi V 1
10.05
Chi V 2
8.85095
C Count
22
Kappa 1
17.8242
Kappa 2
6.24759
Kappa 3
2.28257
Mol Log P
1.9092
N Count
2
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
101.946
Chi 3 Ch
0
Dipole X
-3.44061
Dipole Y
2.31112
Dipole Z
2.54058
Iac Mean
1.45867
In Ch Ikey
RNZRHJNFQWMXHB-ZXXLSYNSSA-N
Is Chiral
0
Suppress
0
Tcm Name
马钱子
Admet Bbb
-0.675
Chi V 3 C
1.44384
Chi V 3 P
7.7056
Es Sum D O
26.959
Es Sum T N
0
E Adj Equ
478.982
E Adj Mag
680.587
Hba Count
3
Hbd Count
0
Iac Total
74.3922
Jurs Rasa
0.78609
Jurs Rncg
0.19654
Jurs Rncs
2.90613
Jurs Rpcg
0.28702
Jurs Rpcs
1.94108
Jurs Rpsa
0.2139
Jurs Sasa
488.219
Jurs Tasa
383.785
Jurs Tpsa
104.434
Num Atoms
27
Num Bonds
32
Num Rings
6
Shadow Xy
81.9576
Shadow Xz
50.5153
Shadow Yz
47.7503
Shadow Nu
1.62084
Tcm Name2
CHANG ZI MA QIAN;MA QIAN ZI;ZHONG FEI MA QIAN
V Adj Equ
312.781
V Adj Mag
384
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/马钱子/structure/Icajine.mol2
Reference
2, 542, 1521
Chi V 3 Ch
0
Dipole Mag
4.86144
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
6.199
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.0181
Kappa 2 Am
5.29708
Kappa 3 Am
1.86523
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
1
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
8.107
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.023
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.182
Es Sum Dss C
1.763
Es Sum S Ch3
2.142
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.321
Jurs Dpsa 1
-178.099
Jurs Dpsa 3
46.5851
Jurs Fnsa 1
0.68239
Jurs Fnsa 2
-1.29582
Jurs Fnsa 3
-0.07907
Jurs Fpsa 1
0.3176
Jurs Fpsa 2
0.24508
Jurs Fpsa 3
0.01635
Jurs Pnsa 1
333.159
Jurs Pnsa 2
-632.641
Jurs Pnsa 3
-38.6012
Jurs Ppsa 1
155.06
Jurs Ppsa 3
7.98389
Jurs Wnsa 1
162.655
Jurs Wnsa 2
-308.868
Jurs Wnsa 3
-18.8458
Jurs Wpsa 1
75.7032
Jurs Wpsa 3
3.89789
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
50.236
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.083
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.212
Es Sum Sss Nh
0
Es Sum Ssss C
-0.58
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
0.888
Admet Ext Ppb
-2.64403
Drug Likeness
0.66
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
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
29
Organic Count
27
Rad Of Gyration
3.00836
Shadow Xyfrac
0.68899
Shadow Xzfrac
0.61877
Shadow Yzfrac
0.65064
Strain Energy
43.86
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
364.179
Molecular Sasa
530.127
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
11.5031
Shadow Ylength
10.3409
Shadow Zlength
7.097
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
3
Isomeric Smiles
CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=CC=CC=C36)C1
Molecular Savol
462.568
Num Atom Classes
27
Num Bridge Bonds
24
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.48749
Admet Solubility
-3.742
Canonical Smiles
CN1CCC23C4C5C(CC2=O)C(=CCOC5CC(=O)N4C6=CC=CC=C36)C1
Herb Alias Names
5525-31-5N-Methylpseudostrychnine16,19-Secostrychnidine-10,16-dione, 19-methyl-CHEBI:13266819-methyl-16,19-seco-strychnidine-10,16-dione(1S,10S,22R,23R,24S)-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-12,20-dione(4aR,6aS,12aS,12bR,12cS)-15-methyl-4a,5,12,12a,12b,12c-hexahydro-11H-6a,4-(ethanoiminomethano)-1-oxa-10b-azacyclohepta[1,2,3-cd]fluoranthene-6,11(2H)-dione(1S,10S,22R,23R,24S)-4-methyl-9-oxa-4,13-diazahexacyclo(11.6.5.01,24.06,22.010,23.014,19)tetracosa-6,14,16,18-tetraene-12,20-dione(4aR,6aS,12aS,12bR,12cS)-15-methyl-4a,5,12,12a,12b,12c-hexahydro-11H-6a,4-(ethanoiminomethano)-1-oxa-10b-azacyclohepta(1,2,3-cd)fluoranthene-6,11(2H)-dione
Minimized Energy
49.48
Molecular Weight
364.180
Molecular Volume
286.06
Molecular Weight
364.438
Molecule Formula
C22H24N2O3
Num Macro Chains
0
Molecular Formula
C22H24N2O3
Molecular Formula
C22H24N2O3
Molecular Formula
C22H24N2O3
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
66.6107
Num Bridge Head Atoms
7
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.065
Admet Ext Hepatotoxic
-9.84669
Admet Unknown Alog P98
0
Molecular Surface Area
341.57
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
5
Molecular Polar Surface Area
49.85
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.125
Admet Ext Ppb Applicability#Md
15.0528
Fda Maximum Daily Dose (Fdamdd)
0.878
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.5995
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.145
Admet Ext Hepatotoxic Applicability#Md
13.4645
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.660