ITCMDBv1
IngredientID 9967

Rhazine

C21H24N2O3

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9967
Core Entity Id
14245
Source Entity Count
1
Preferred Name
Rhazine
Name En
Pubchem Id
138113962
Smiles Canonical
CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC
Molecular Formula
C21H24N2O3
Molecular Weight
352.4340
Inchikey
RCEFXZXHYFOPIE-DDDQHCDISA-N
Inchi
InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17-,18-,21-/m0/s1
Isomeric Smiles
C/C=C\1/CN2[C@H]3C[C@@H]1[C@]([C@@H]2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC
Cas Id
Ob Score
Mol Logp
2.5672
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
2
Drug Likeness
0.6440
Polar Surface Area
61.8000
Molecular Volume
291.8900
Alogp
2.0680

Names

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

Name
Rhazine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
19-(Z)-Akuammidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
19-(z)-akuammidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
19-(z)-akuammidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
19-(z)-akuammidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Akuammidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Akuammidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rhazine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rhazine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rhazine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rhazine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
akuammidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
rhazine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
橡皮木; 象皮木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
(+)-Akuammidine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Akuammidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5R)-2-((E)-2-methyl-4-(7H-purin-6-ylamino)but-2-enoxy)tetrahydropyran-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5R)-2-((E)-2-methyl-4-(7H-purin-6-ylamino)but-2-enoxy)tetrahydropyran-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
113973-31-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
113973-31-2
Role
alias
Source
HERB_v2
Preferred
No
Name
639-36-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
639-36-1
Role
alias
Source
HERB_v2
Preferred
No
Name
D85054
Role
alias
Source
itcmdb_public
Preferred
No
Name
D85054
Role
alias
Source
HERB_v2
Preferred
No
Name
R0Q989C5D1
Role
alias
Source
HERB_v2
Preferred
No
Name
R0Q989C5D1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhazin
Role
alias
Source
HERB_v2
Preferred
No
Name
Rhazin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhazine
Role
alias
Source
HERB_v2
Preferred
No
Name
Rhazine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sarpagan-16-carboxylic acid, 17-hydroxy-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sarpagan-16-carboxylic acid, 17-hydroxy-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-R0Q989C5D1
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-R0Q989C5D1
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1S,12S,13S)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0(2),(1)?.0?,?.0(1)(2),(1)?]octadeca-2(10),4,6,8-tetraene-13-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,12S,13S)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0(2),(1)?.0?,?.0(1)(2),(1)?]octadeca-2(10),4,6,8-tetraene-13-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1S,12S,13S,14S,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,12S,13S,14S,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

19-(Z)-AkuammidineAkuammidine橡皮木; 象皮木(+)-Akuammidine(2R,3R,4S,5R)-2-((E)-2-methyl-4-(7H-purin-6-ylamino)but-2-enoxy)tetrahydropyran-3,4,5-triol113973-31-2639-36-1D85054R0Q989C5D1RhazinSarpagan-16-carboxylic acid, 17-hydroxy-, methyl esterUNII-R0Q989C5D1methyl (1S,12S,13S)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0(2),(1)?.0?,?.0(1)(2),(1)?]octadeca-2(10),4,6,8-tetraene-13-carboxylatemethyl (1S,12S,13S,14S,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN002224HBIN015025HBIN042192
Npass
NPC235487
Tcmid
1873832835824
Sym Map
SMIT17452
Pub Chem
1381139621555857444583830
Tcmbank
TCMBANKIN003574TCMBANKIN009965TCMBANKIN011450TCMBANKIN057094
Etcm Ingredient
19-(Z)-AkuammidineRhazine
Itcmdb Generated
ITX-INGREDIENT-9B1388A39FFBITX-INGREDIENT-AEE5D1FB7214ITX-INGREDIENT-DB1BE6B27A02

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.97909
Jx
1.58406
Jy
1.63911
Bic
0.77576
Cic
0.72134
Phi
3.58236
Sic
0.84653
Log D
1.403
Sc 0
26
Sc 1
30
Sc 2
47
Type
Other ingredients
Alog P
2.068
Chi 0
18.0517
Chi 1
12.6506
Chi 2
11.4632
In Ch I
InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17-,18-,21-/m0/s1InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/t15?,17-,18-,21-/m0/s1
Mol Wt
352.4340000000001
Pmi X
166.839
Energy
86.39
Sc 3 C
14
Sc 3 P
76
Smiles
CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OCCC=C1CN2C3CC1C(C2CC4C3NC5=CC=CC=C45)(CO)C(=O)OCc1([H])c([H])c([C@]([H])(C([H])([H])[C@]2([H])N3[C@]4([H])C([H])([H])[C@]([H])([C@@]2(C(=O)OC([H])([H])[H])C([H])([H])O[H])\C(=C([H])\C([H])([H])[H])\C3([H])[H])[C@@]4([H])N5[H])c5c([H])c1[H]
Zagreb
154
Chi 3 C
1.90335
Chi 3 P
11.5028
Chi V 0
15.3128
Chi V 1
9.60886
Chi V 2
8.19698
Kappa 1
18.0556
Kappa 2
6.51878
Kappa 3
2.29362
Mol Log P
2.567200000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
101.265
Chi 3 Ch
0
Dipole X
-3.49371
Dipole Y
-4.92316
Dipole Z
-0.38125
Iac Mean
1.44649
In Ch Ikey
RCEFXZXHYFOPIE-DDDQHCDISA-NRCEFXZXHYFOPIE-GJZACXSBSA-N
Is Chiral
0
Suppress
0
Tcm Name
橡皮木; 象皮木
Admet Bbb
-0.515
Chi V 3 C
1.33857
Chi V 3 P
7.53819
Es Sum D O
12.957
Es Sum T N
0
E Adj Equ
434.635
E Adj Mag
616.131
Hba Count
2
Hbd Count
2
Iac Total
75.2179
Jurs Rasa
0.81729
Jurs Rncg
0.19296
Jurs Rncs
7.07091
Jurs Rpcg
0.44327
Jurs Rpcs
0.32118
Jurs Rpsa
0.1827
Jurs Sasa
515.682
Jurs Tasa
421.463
Jurs Tpsa
94.2187
Num Atoms
26
Num Bonds
30
Num Rings
5
Shadow Xy
81.0616
Shadow Xz
62.3529
Shadow Yz
40.8448
Shadow Nu
2.39583
Tcm Name2
XIANG PI MU
V Adj Equ
292.241
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/7312.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
6.04886
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
10.455
Es Sum Ss O
5.233
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4812
Kappa 2 Am
5.65136
Kappa 3 Am
1.92082
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.531
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.583
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.132
Es Sum Dss C
1.015
Es Sum S Ch3
3.487
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.758
Es Sum Sss N
2.474
Jurs Dpsa 1
-195.418
Jurs Dpsa 3
50.3217
Jurs Fnsa 1
0.68947
Jurs Fnsa 2
-1.41184
Jurs Fnsa 3
-0.08615
Jurs Fpsa 1
0.31052
Jurs Fpsa 2
0.19008
Jurs Fpsa 3
0.01143
Jurs Pnsa 1
355.55
Jurs Pnsa 2
-728.056
Jurs Pnsa 3
-44.4239
Jurs Ppsa 1
160.132
Jurs Ppsa 3
5.89785
Jurs Wnsa 1
183.351
Jurs Wnsa 2
-375.445
Jurs Wnsa 3
-22.9086
Jurs Wpsa 1
82.5771
Jurs Wpsa 3
3.04141
Num Pi Bonds
0
Tcm Name En
Common AIstonia
Admet Psa 2 D
63.209
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.528
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.265
Es Sum Sss Nh
0
Es Sum Ssss C
-0.84
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
2.068
Admet Ext Ppb
-0.204471
Drug Likeness
0.644
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
2
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
22
Organic Count
26
Rad Of Gyration
3.62062
Shadow Xyfrac
0.57478
Shadow Xzfrac
0.7163
Shadow Yzfrac
0.69387
Strain Energy
29.67
Es Count Ss Ch2
4
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
354.194
Molecular Sasa
534.462
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4414
Shadow Ylength
9.76569
Shadow Zlength
6.02768
Admet Bbb Level
2
Isomeric Smiles
C/C=C\1/CN2[C@H]3C[C@@H]1[C@]([C@@H]2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OCCC=C1CN2[C@H]3CC1[C@]([C@@H]2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC
Molecular Savol
463.687
Num Atom Classes
26
Num Bridge Bonds
13
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.77793
Admet Solubility
-3.864
Canonical Smiles
CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC
Herb Alias Names
113973-31-2D85054methyl (1S,12S,13S)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0(2),(1)?.0?,?.0(1)(2),(1)?]octadeca-2(10),4,6,8-tetraene-13-carboxylate
Minimized Energy
56.72
Molecular Weight
352.180354.190
Molecular Volume
291.89
Molecular Weight
352.4 g/mol354.443
Num Macro Chains
0
Molecular Formula
C21H24N2O3C21H26N2O3
Molecular Formula
C21H24N2O3C21H26N2O3
Molecular Formula
C21H24N2O3
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
26
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
95.2352
Num Bridge Head Atoms
4
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.568
Admet Ext Hepatotoxic
-7.41431
Admet Unknown Alog P98
0
Molecular Surface Area
344.76
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
61.8
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.178
Admet Ext Ppb Applicability#Md
13.9985
Fda Maximum Daily Dose (Fdamdd)
0.9220.928
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.5769
Admet Ext Ppb Applicability#Mdpvalue
0.000105
Molecular Fractional Polar Surface Area
0.179
Admet Ext Hepatotoxic Applicability#Md
14.4146
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.6290.644