Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Target: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16075
- Core Entity Id
- 21036
- Source Entity Count
- 1
- Preferred Name
- Daechualkaloid a
- Name En
- Pubchem Id
- 13875298
- Smiles Canonical
- C1CC2N(C1)C3=C(CCC3=O)CO2
- Molecular Formula
- C10H13NO2
- Molecular Weight
- 179.2190
- Inchikey
- MTHASAHNRVFFOM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H13NO2/c12-8-4-3-7-6-13-9-2-1-5-11(9)10(7)8/h9H,1-6H2
- Isomeric Smiles
- C1CC2N(C1)C3=C(CCC3=O)CO2
- Cas Id
- Ob Score
- 34.9370
- Mol Logp
- 1.0555
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5560
- Polar Surface Area
- 38.3300
- Molecular Volume
- 112.1600
- Alogp
- -0.3650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Daechu alkaloid A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Daechu alkaloid A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Daechualkaloid A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Daechualkaloid a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Daechualkaloid a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
无刺枣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU CI ZAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Spineless Common Jujube
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2,3,3a,6,7-Hexahydrocyclopenta[D]pyrrolo[2,1-b][1,3]oxazin-8(5H)-one, 9CI
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3,3a,6,7-Hexahydrocyclopenta[D]pyrrolo[2,1-b][1,3]oxazin-8(5H)-one, 9CI
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3,3a,6,7-Hexahydrocyclopenta[d]pyrrolo[2,1-b][1,3]oxazin-8(5H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3,3a,6,7-Hexahydrocyclopenta[d]pyrrolo[2,1-b][1,3]oxazin-8(5H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Oxo-1,2,3,3a,5,6,7,8-octahydrocyclopenta[D]pyrrolo[2,1-b][1,3]oxazine
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Oxo-1,2,3,3a,5,6,7,8-octahydrocyclopenta[D]pyrrolo[2,1-b][1,3]oxazine
Role
alias
Source
HERB_v2
Preferred
No
Name
8-oxa-1-azatricyclo[7.3.0.02,6]dodec-2(6)-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-oxa-1-azatricyclo[7.3.0.02,6]dodec-2(6)-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
80933-73-9
Role
alias
Source
HERB_v2
Preferred
No
Name
80933-73-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:173498
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:173498
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101155459
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101155459
Role
alias
Source
HERB_v2
Preferred
No
Name
MTHASAHNRVFFOM-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
MTHASAHNRVFFOM-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
maltoxazine
Role
alias
Source
HERB_v2
Preferred
No
Name
maltoxazine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,5,6-tetrahydro-1H-cyclopenta[d][1,3]oxazin-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSU54
Role
alias
Source
TCMBank
Preferred
No
Name
daechualkaloid a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Daechu alkaloid A无刺枣WU CI ZAOSpineless Common Jujube1,2,3,3a,6,7-Hexahydrocyclopenta[D]pyrrolo[2,1-b][1,3]oxazin-8(5H)-one, 9CI1,2,3,3a,6,7-Hexahydrocyclopenta[d]pyrrolo[2,1-b][1,3]oxazin-8(5H)-one8-Oxo-1,2,3,3a,5,6,7,8-octahydrocyclopenta[D]pyrrolo[2,1-b][1,3]oxazine8-oxa-1-azatricyclo[7.3.0.02,6]dodec-2(6)-en-3-one80933-73-9CHEBI:173498DTXSID101155459MTHASAHNRVFFOM-UHFFFAOYSA-Nmaltoxazine2,4,5,6-tetrahydro-1H-cyclopenta[d][1,3]oxazin-7-oneAC1NSU54
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022543
Tcmid
260524595
Tcmsp
MOL012952
Sym Map
SMIT13667SMIT19016
Pub Chem
13875298
Tcmbank
TCMBANKIN019999TCMBANKIN045310
Etcm Ingredient
Daechu alkaloid A
Itcmdb Generated
ITX-INGREDIENT-AF43AFDE2668ITX-INGREDIENT-FA94420B8BF4
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.32192
Jx
2.19204
Jy
2.31426
Bic
0.62747
Cic
1
Phi
1.23791
Sic
0.69896
Log D
-0.44
Sc 0
10
Sc 1
11
Sc 2
15
Alog P
-0.365
Chi 0
6.97469
Chi 1
4.87701
Chi 2
4.26302
In Ch I
InChI=1S/C10H13NO2/c12-8-4-3-7-6-13-9-2-1-5-11(9)10(7)8/h9H,1-6H2
Mol Wt
179.219
Pmi X
27.8927
Energy
19.16
Sc 3 C
3
Sc 3 P
20
Smiles
C1CC2N(C1)C3=C(CCC3=O)CO2
Zagreb
52
Chi 3 C
0.53845
Chi 3 P
3.69157
Chi V 0
5.64492
Chi V 1
3.44568
Chi V 2
2.5713
Kappa 1
6.69421
Kappa 2
2.55999
Kappa 3
1.12
Mol Log P
1.0555
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
36.787
Chi 3 Ch
0
Dipole X
-0.94065
Dipole Y
-1.45323
Dipole Z
-0.61298
Iac Mean
1.60683
In Ch Ikey
MTHASAHNRVFFOM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
34.93734.93735317
Suppress
1
Tcm Name
无刺枣
Admet Bbb
-0.885
Chi V 3 C
0.25966
Chi V 3 P
1.91353
Es Sum D O
11.032
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
2
Hbd Count
1
Iac Total
30.5298
Jurs Rasa
0.65953
Jurs Rncg
0.37662
Jurs Rncs
9.52345
Jurs Rpcg
0.40991
Jurs Rpcs
3.46516
Jurs Rpsa
0.34046
Jurs Sasa
275.019
Jurs Tasa
181.386
Jurs Tpsa
93.6332
Num Atoms
10
Num Bonds
11
Num Rings
2
Shadow Xy
38.8111
Shadow Xz
22.6952
Shadow Yz
18.6729
Shadow Nu
2.04488
Tcm Name2
WU CI ZAO
V Adj Equ
76.0167
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2007_3d_all/04596.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
1.83641
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
5.11
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.91795
Kappa 2 Am
2.0918
Kappa 3 Am
0.86313
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
2.223
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.938
Es Sum Sss N
0
Jurs Dpsa 1
-1.61171
Jurs Dpsa 3
39.113
Jurs Fnsa 1
0.50293
Jurs Fnsa 2
-0.48278
Jurs Fnsa 3
-0.10714
Jurs Fpsa 1
0.49706
Jurs Fpsa 2
0.2103
Jurs Fpsa 3
0.03508
Jurs Pnsa 1
138.316
Jurs Pnsa 2
-132.773
Jurs Pnsa 3
-29.4649
Jurs Ppsa 1
136.704
Jurs Ppsa 3
9.6481
Jurs Wnsa 1
38.0395
Jurs Wnsa 2
-36.5151
Jurs Wnsa 3
-8.10342
Jurs Wpsa 1
37.5962
Jurs Wpsa 3
2.65341
Num Pi Bonds
0
Tcm Name En
Spineless Common Jujube
Admet Psa 2 D
39.041
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
2.695
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
-0.365
Admet Ext Ppb
-7.63822
Drug Likeness
0.556
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
10
Organic Count
10
Rad Of Gyration
1.5774
Shadow Xyfrac
0.75
Shadow Xzfrac
0.75375
Shadow Yzfrac
0.73787
Strain Energy
5.21
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
139.063
Molecular Sasa
301.646
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.84669
Shadow Ylength
6.59488
Shadow Zlength
3.83723
Admet Bbb Level
3
Isomeric Smiles
C1CC2N(C1)C3=C(CCC3=O)CO2
Molecular Savol
263.2
Molecule Weight
139.17
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.67391
Admet Solubility
-0.652
Canonical Smiles
C1CC2N(C1)C3=C(CCC3=O)CO2
Herb Alias Names
maltoxazine80933-73-9CHEBI:173498MTHASAHNRVFFOM-UHFFFAOYSA-NDTXSID1011554598-oxa-1-azatricyclo[7.3.0.02,6]dodec-2(6)-en-3-one1,2,3,3a,6,7-Hexahydrocyclopenta[d]pyrrolo[2,1-b][1,3]oxazin-8(5H)-one1,2,3,3a,6,7-Hexahydrocyclopenta[D]pyrrolo[2,1-b][1,3]oxazin-8(5H)-one, 9CI8-Oxo-1,2,3,3a,5,6,7,8-octahydrocyclopenta[D]pyrrolo[2,1-b][1,3]oxazine
Minimized Energy
13.95
Molecular Weight
179.090
Molecular Volume
112.16
Molecular Weight
179.22 g/mol
Num Macro Chains
0
Molecular Formula
C10H13NO2
Molecular Formula
C10H13NO2
Molecular Formula
C10H13NO2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
13667.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
64.6086
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.074
Admet Ext Hepatotoxic
-2.78381
Admet Unknown Alog P98
0
Molecular Surface Area
137.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
38.33
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.214
Admet Ext Ppb Applicability#Md
11.7027
Fda Maximum Daily Dose (Fdamdd)
0.925
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6043
Admet Ext Ppb Applicability#Mdpvalue
0.174059
Molecular Fractional Polar Surface Area
0.279
Admet Ext Hepatotoxic Applicability#Md
11.2433
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000767
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002779
Quantitative Estimate Of Drug Likeness（Qed）
0.544