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Herb: 5Ingredient: 1Target: 5Links: 10
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33914
- Core Entity Id
- 40893
- Source Entity Count
- 1
- Preferred Name
- Stemonamine
- Name En
- Pubchem Id
- 181709
- Smiles Canonical
- COC1=C(C)C(=O)O[C@]12C(=O)C(C)=C1CCCCN3CCC[C@@]132
- Molecular Formula
- C18H23NO4
- Molecular Weight
- 317.3850
- Inchikey
- YRGLLFADJRHUKM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H23NO4/c1-11-13-7-4-5-9-19-10-6-8-17(13,19)18(14(11)20)15(22-3)12(2)16(21)23-18/h4-10H2,1-3H3
- Isomeric Smiles
- CC1=C2CCCCN3C2(CCC3)C4(C1=O)C(=C(C(=O)O4)C)OC
- Cas Id
- 41758-66-1/4175
- Ob Score
- 45.1950
- Mol Logp
- 2.1201
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6930
- Polar Surface Area
- 55.8400
- Molecular Volume
- 266.1600
- Alogp
- 2.4480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Stemonamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Stemonamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stemonamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
stemonamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
stemonamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
百部
Role
TCM_name
Source
TCMBank
Preferred
No
Name
直立百部Stemona sessilifolia (Miq.)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BAI BU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3'-Methoxy-4',9-dimethyl-2,3,5,6,7,8-hexahydro-1H,5'H,10H-spiro[cyclopenta[b]pyrrolo[1,2-a]azepine-11,2'-furan]-5',10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-Methoxy-4',9-dimethyl-2,3,5,6,7,8-hexahydro-1H,5'H,10H-spiro[cyclopenta[b]pyrrolo[1,2-a]azepine-11,2'-furan]-5',10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-methoxy-3',11-dimethylspiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-methoxy-3',11-dimethylspiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
41758-66-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
41758-66-1
Role
alias
Source
HERB_v2
Preferred
No
Name
41758-67-2
Role
alias
Source
HERB_v2
Preferred
No
Name
41758-67-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90961959
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90961959
Role
alias
Source
HERB_v2
Preferred
No
Name
Isostemonamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isostemonamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(1H-cyclopenta(b)pyrrolo(1,2-a)azepine-11(10H),2'(5'H)-furan)-5',10-dione, 2,3,5,6,7,8-hexahydro-3'-methoxy-4',9-dimethyl-, (2'R*,11aS*)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(1H-cyclopenta(b)pyrrolo(1,2-a)azepine-11(10H),2'(5'H)-furan)-5',10-dione, 2,3,5,6,7,8-hexahydro-3'-methoxy-4',9-dimethyl-, (2'R*,11aS*)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro(1H-cyclopenta(b)pyrrolo(1,2-a)azepine-11(10H),2'(5'H)-furan)-5',10-dione, 2,3,5,6,7,8-hexahydro-3'-methoxy-4',9-dimethyl-, (2'R,11aS)-rel-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro(1H-cyclopenta(b)pyrrolo(1,2-a)azepine-11(10H),2'(5'H)-furan)-5',10-dione, 2,3,5,6,7,8-hexahydro-3'-methoxy-4',9-dimethyl-, (2'R,11aS)-rel-
Role
alias
Source
HERB_v2
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.止咳平喘药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Stemonamine; (±)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
stemonamine; (±)-form
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Stemonamine; (±)-form,epimer
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
stemonamine; (±)-form,epimer
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
百部直立百部Stemona sessilifolia (Miq.)BAI BU3'-Methoxy-4',9-dimethyl-2,3,5,6,7,8-hexahydro-1H,5'H,10H-spiro[cyclopenta[b]pyrrolo[1,2-a]azepine-11,2'-furan]-5',10-dione4'-methoxy-3',11-dimethylspiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione41758-66-141758-67-2DTXSID90961959IsostemonamineSpiro(1H-cyclopenta(b)pyrrolo(1,2-a)azepine-11(10H),2'(5'H)-furan)-5',10-dione, 2,3,5,6,7,8-hexahydro-3'-methoxy-4',9-dimethyl-, (2'R*,11aS*)-Spiro(1H-cyclopenta(b)pyrrolo(1,2-a)azepine-11(10H),2'(5'H)-furan)-5',10-dione, 2,3,5,6,7,8-hexahydro-3'-methoxy-4',9-dimethyl-, (2'R,11aS)-rel-9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal3.止咳平喘药(11-11)Stemonamine; (±)-formStemonamine; (±)-form,epimer
Cross References
Trusted external identifiers retained for this final record.
Cas
41758-66-141758-67-2
Herb
HBIN044772HBIN044773HBIN044774HBIN031264HBIN031265
Npass
NPC295089
Tcmid
117162029024430
Tcmsp
MOL009394
Sym Map
SMIT02132SMIT10531
Tcm Id
2302723959333977477323028
Pub Chem
181709
Tcmbank
TCMBANKIN043798TCMBANKIN006795TCMBANKIN026649TCMBANKIN059826
Etcm Ingredient
stemonamine
Itcmdb Generated
ITX-INGREDIENT-761DE62E6151ITX-INGREDIENT-EA650A49DB05
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.79508
Jx
1.94703
Jy
2.03909
Bic
0.77342
Cic
0.72847
Phi
3.2136
Sic
0.83896
Log D
2.371
Sc 0
23
Sc 1
26
Sc 2
42
Type
Other ingredients
Alog P
2.448
Chi 0
16.4054
Chi 1
11.0029
Chi 2
10.2639
In Ch I
InChI=1S/C18H23NO4/c1-11-13-7-4-5-9-19-10-6-8-17(13,19)18(14(11)20)15(22-3)12(2)16(21)23-18/h4-10H2,1-3H3
Mol Wt
317.385
Pmi X
203.04
Cas Id
41758-66-1/4175
Energy
81.18
Sc 3 C
15
Sc 3 P
70
Smiles
[C@]12(N(C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C3=C(C([H])([H])[H])C(=O)[C@]24OC(=O)C(C([H])([H])[H])=C4OC([H])([H])[H]
Zagreb
136
37 Flag
37
Chi 3 C
1.97792
Chi 3 P
10.2469
Chi V 0
14.0299
Chi V 1
8.49203
Chi V 2
7.06961
C Count
18
Kappa 1
16.4674
Kappa 2
5.5
Kappa 3
1.79591
Mol Log P
2.1201
N Count
1
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
86.387
Chi 3 Ch
0
Dipole X
-0.11944
Dipole Y
-3.41592
Dipole Z
1.00653
Iac Mean
1.45615
In Ch Ikey
YRGLLFADJRHUKM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
45.1949593445.195
Suppress
0
Tcm Name
百部
Admet Bbb
-0.281
Chi V 3 C
1.11191
Chi V 3 P
6.22238
Es Sum D O
25.682
Es Sum T N
0
E Adj Equ
366.043
E Adj Mag
536.955
Hba Count
4
Hbd Count
0
Iac Total
66.9833
Jurs Rasa
0.77706
Jurs Rncg
0.19716
Jurs Rncs
0.38026
Jurs Rpcg
0.29703
Jurs Rpcs
1.29136
Jurs Rpsa
0.22293
Jurs Sasa
465.92
Jurs Tasa
362.048
Jurs Tpsa
103.872
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
66.4423
Shadow Xz
55.2044
Shadow Yz
51.0254
Shadow Nu
1.40613
Tcm Name2
直立百部Stemona sessilifolia (Miq.)
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/百部/直立百部Stemona sessilifolia (Miq.)/Structure/stemonamine.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
3.56312
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
11.469
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.2408
Kappa 2 Am
4.84969
Kappa 3 Am
1.53369
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
2
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
2.305
Es Sum S Ch3
5.128
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.383
Jurs Dpsa 1
-321.97
Jurs Dpsa 3
41.19
Jurs Fnsa 1
0.84552
Jurs Fnsa 2
-1.49874
Jurs Fnsa 3
-0.07875
Jurs Fpsa 1
0.15447
Jurs Fpsa 2
0.15195
Jurs Fpsa 3
0.00965
Jurs Pnsa 1
393.945
Jurs Pnsa 2
-698.29
Jurs Pnsa 3
-36.6909
Jurs Ppsa 1
71.9748
Jurs Ppsa 3
4.49916
Jurs Wnsa 1
183.547
Jurs Wnsa 2
-325.347
Jurs Wnsa 3
-17.095
Jurs Wpsa 1
33.5345
Jurs Wpsa 3
2.09625
Num Pi Bonds
0
Tcm Name En
BAI BU
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
3.止咳平喘药(11-11)
Admet Psa 2 D
55.814
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
6.842
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-1.813
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
2.448
Admet Ext Ppb
-3.40731
Drug Likeness
0.693
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
6
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
20
Organic Count
23
Rad Of Gyration
2.15344
Shadow Xyfrac
0.65222
Shadow Xzfrac
0.64941
Shadow Yzfrac
0.7043
Strain Energy
16.41
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
317.163
Molecular Sasa
488.125
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.933
Shadow Ylength
9.31772
Shadow Zlength
7.77521
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cough-suppressing and panting-calming medicinal
Admet Bbb Level
2
Isomeric Smiles
CC1=C2CCCCN3C2(CCC3)C4(C1=O)C(=C(C(=O)O4)C)OC
Molecular Savol
421.332
Molecule Weight
317.42
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
1.26272
Admet Solubility
-4.561
Canonical Smiles
CC1=C2CCCCN3C2(CCC3)C4(C1=O)C(=C(C(=O)O4)C)OC
Herb Alias Names
Isostemonamine41758-66-14'-methoxy-3',11-dimethylspiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione41758-67-2Spiro(1H-cyclopenta(b)pyrrolo(1,2-a)azepine-11(10H),2'(5'H)-furan)-5',10-dione, 2,3,5,6,7,8-hexahydro-3'-methoxy-4',9-dimethyl-, (2'R*,11aS*)-Spiro(1H-cyclopenta(b)pyrrolo(1,2-a)azepine-11(10H),2'(5'H)-furan)-5',10-dione, 2,3,5,6,7,8-hexahydro-3'-methoxy-4',9-dimethyl-, (2'R,11aS)-rel-4'-methoxy-3',11-dimethylspiro(5-azatricyclo(8.3.0.01,5)tridec-10-ene-13,5'-furan)-2',12-dioneDTXSID909619593'-Methoxy-4',9-dimethyl-2,3,5,6,7,8-hexahydro-1H,5'H,10H-spiro[cyclopenta[b]pyrrolo[1,2-a]azepine-11,2'-furan]-5',10-dione
Minimized Energy
64.77
Molecular Weight
317.160
Molecular Volume
266.16
Molecular Weight
317.38
Num Macro Chains
0
Molecular Formula
C18H23NO4
Molecular Formula
C18H23NO4
Molecular Formula
C18H23NO4
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
23
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
77.5163
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.152
Admet Ext Hepatotoxic
-4.27909
Admet Unknown Alog P98
0
Molecular Surface Area
319.88
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
55.84
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.158
Admet Ext Ppb Applicability#Md
12.1904
Fda Maximum Daily Dose (Fdamdd)
0.313
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.3618
Admet Ext Ppb Applicability#Mdpvalue
0.060629
Molecular Fractional Polar Surface Area
0.174
Admet Ext Hepatotoxic Applicability#Md
12.065
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000128
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000124
Quantitative Estimate Of Drug Likeness（Qed）
0.693