Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33908
- Core Entity Id
- 40887
- Source Entity Count
- 1
- Preferred Name
- Stemofoline
- Name En
- Pubchem Id
- 101114119
- Smiles Canonical
- CCCCC12C3CCN1C4CC2OC35C4C(C(=C6C(=C(C(=O)O6)C)OC)O5)C
- Molecular Formula
- C22H29NO5
- Molecular Weight
- 387.4760
- Inchikey
- DTVYAHOULQCSMS-VHEBQXMUSA-N
- Inchi
- InChI=1S/C22H29NO5/c1-5-6-8-21-14-7-9-23(21)13-10-15(21)27-22(14)16(13)11(2)18(28-22)19-17(25-4)12(3)20(24)26-19/h11,13-16H,5-10H2,1-4H3/b19-18+
- Isomeric Smiles
- CCCCC12C3CCN1C4CC2OC35C4C(/C(=C\6/C(=C(C(=O)O6)C)OC)/O5)C
- Cas Id
- 29881-57-0
- Ob Score
- 9.2670
- Mol Logp
- 3.0896
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6910
- Polar Surface Area
- 57.2300
- Molecular Volume
- 307.6700
- Alogp
- 2.1340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Stemofoline
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Stemofoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Stemofoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stemofoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Stemofoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
stemofoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
万盛百步
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WAN SHENG BAI BU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Stemona
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5E)-5-(9-Butyl-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene)-4-methoxy-3-methylfuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5E)-5-(9-Butyl-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene)-4-methoxy-3-methylfuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5E)-5-[butyl(methyl)[?]ylidene]-4-methoxy-3-methyl-furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5E)-5-[butyl(methyl)[?]ylidene]-4-methoxy-3-methyl-furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2(5H)-Furanone, 5-[7b-butylhexahydro-9-methyl-4H-2,2,6-(epoxy[1,3,3]propanetriyl)furo[2,3,4-gh]pyrrolizin-10-ylidene]-4-methoxy-3-methyl-, (5E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(5H)-Furanone, 5-[7b-butylhexahydro-9-methyl-4H-2,2,6-(epoxy[1,3,3]propanetriyl)furo[2,3,4-gh]pyrrolizin-10-ylidene]-4-methoxy-3-methyl-, (5E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-682458
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC682458
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
万盛百步WAN SHENG BAI BUJapanese Stemona(5E)-5-(9-Butyl-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene)-4-methoxy-3-methylfuran-2-one(5E)-5-[butyl(methyl)[?]ylidene]-4-methoxy-3-methyl-furan-2-one2(5H)-Furanone, 5-[7b-butylhexahydro-9-methyl-4H-2,2,6-(epoxy[1,3,3]propanetriyl)furo[2,3,4-gh]pyrrolizin-10-ylidene]-4-methoxy-3-methyl-, (5E)-NSC-682458NSC682458
Cross References
Trusted external identifiers retained for this final record.
Cas
29881-57-0
Herb
HBIN044766
Tcmid
20288
Tcmsp
MOL009429
Sym Map
SMIT10560
Tcm Id
779
Pub Chem
1011141191244298513903114515274349330052054444816770697717
Tcmbank
TCMBANKIN039908
Etcm Ingredient
stemofoline
Itcmdb Generated
ITX-INGREDIENT-9913E66021BF
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.31044
Jx
1.36674
Jy
1.443
Bic
0.84035
Cic
0.44444
Phi
3.3121
Sic
0.90652
Log D
0.573
Sc 0
27
Sc 1
32
Sc 2
53
Type
Other ingredients
Alog P
2.134
Chi 0
18.5517
Chi 1
13.0637
Chi 2
12.6006
In Ch I
InChI=1S/C22H29NO5/c1-5-6-8-21-14-7-9-23(21)13-10-15(21)27-22(14)16(13)11(2)18(28-22)19-17(25-4)12(3)20(24)26-19/h11,13-16H,5-10H2,1-4H3/b19-18+
Mol Wt
387.4760000000002
Pmi X
156.6
Cas Id
29881-57-0
Energy
116.79
Sc 3 C
18
Sc 3 P
88
Zagreb
170
37 Flag
37
Chi 3 C
2.45932
Chi 3 P
12.5207
Chi V 0
16.2476
Chi V 1
10.4061
Chi V 2
8.97313
C Count
22
Kappa 1
17.8242
Kappa 2
5.78497
Kappa 3
1.93388
Mol Log P
3.089600000000002
N Count
1
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
99.198
Chi 3 Ch
0
Dipole X
-0.53588
Dipole Y
8.29069
Dipole Z
-1.19165
Iac Mean
1.45432
In Ch Ikey
DTVYAHOULQCSMS-VHEBQXMUSA-N
Is Chiral
0
Ob Score
9.2679.2670399.267039198
Suppress
0
Tcm Name
万盛百步
Admet Bbb
-0.386
Chi V 3 C
1.4481
Chi V 3 P
8.12771
Es Sum D O
12.062
Es Sum T N
0
E Adj Equ
491.563
E Adj Mag
713.16
Hba Count
5
Hbd Count
0
Iac Total
78.5336
Jurs Rasa
0.79252
Jurs Rncg
0.16477
Jurs Rncs
2.04802
Jurs Rpcg
0.25496
Jurs Rpcs
2.40163
Jurs Rpsa
0.20747
Jurs Sasa
545.509
Jurs Tasa
432.332
Jurs Tpsa
113.177
Num Atoms
27
Num Bonds
32
Num Rings
6
Shadow Xy
89.6668
Shadow Xz
66.8422
Shadow Yz
41.1091
Shadow Nu
2.40724
Tcm Name2
WAN SHENG BAI BU
V Adj Equ
312.781
V Adj Mag
384
Mol2 Path
/TCM_database/2007_3d_all/20304.mol2
Reference
660, 3409, 5505
Chi V 3 Ch
0
Dipole Mag
8.39302
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
24.348
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.8639
Kappa 2 Am
5.30286
Kappa 3 Am
1.73818
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
5
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
1.895
Es Sum S Ch3
5.578
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.767
Jurs Dpsa 1
-222.83
Jurs Dpsa 3
50.6212
Jurs Fnsa 1
0.70424
Jurs Fnsa 2
-1.47869
Jurs Fnsa 3
-0.07451
Jurs Fpsa 1
0.29575
Jurs Fpsa 2
0.34369
Jurs Fpsa 3
0.01829
Jurs Pnsa 1
384.169
Jurs Pnsa 2
-806.634
Jurs Pnsa 3
-40.6415
Jurs Ppsa 1
161.339
Jurs Ppsa 3
9.97973
Jurs Wnsa 1
209.568
Jurs Wnsa 2
-440.026
Jurs Wnsa 3
-22.1703
Jurs Wpsa 1
88.0121
Jurs Wpsa 3
5.44403
Num Pi Bonds
0
Tcm Name En
Japanese Stemona
Admet Psa 2 D
56.373
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
7.841
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.535
Es Sum Sss Nh
0
Es Sum Ssss C
-0.364
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
2.134
Admet Ext Ppb
-5.54875
Drug Likeness
0.691
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
5
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
6
Num Fragments
1
Num Hydrogens
27
Num Ring Bonds
23
Organic Count
27
Rad Of Gyration
3.31283
Shadow Xyfrac
0.62716
Shadow Xzfrac
0.62164
Shadow Yzfrac
0.69215
Strain Energy
27.09
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
373.189
Molecular Sasa
528.267
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.0885
Shadow Ylength
8.88663
Shadow Zlength
6.68336
Admet Bbb Level
2
Isomeric Smiles
CCCCC12C3CCN1C4CC2OC35C4C(/C(=C\6/C(=C(C(=O)O6)C)OC)/O5)C
Molecular Savol
453.829
Molecule Weight
387.52
Num Atom Classes
27
Num Bridge Bonds
14
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.92045
Admet Solubility
-4.405
Canonical Smiles
CCCCC12C3CCN1C4CC2OC35C4C(C(=C6C(=C(C(=O)O6)C)OC)O5)C
Herb Alias Names
NSC682458(5E)-5-(9-Butyl-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene)-4-methoxy-3-methylfuran-2-oneNSC-682458(5E)-5-[butyl(methyl)[?]ylidene]-4-methoxy-3-methyl-furan-2-one2(5H)-Furanone, 5-[7b-butylhexahydro-9-methyl-4H-2,2,6-(epoxy[1,3,3]propanetriyl)furo[2,3,4-gh]pyrrolizin-10-ylidene]-4-methoxy-3-methyl-, (5E)-
Minimized Energy
89.7
Molecular Weight
387.200
Molecular Volume
307.67
Molecular Weight
387.47
Num Macro Chains
0
Molecular Formula
C22H29NO5
Molecular Formula
C22H29NO5
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
27
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
62.7385
Num Bridge Head Atoms
6
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.02
Admet Ext Hepatotoxic
-11.3377
Admet Unknown Alog P98
0
Molecular Surface Area
346.64
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
6
Molecular Polar Surface Area
57.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.118
Admet Ext Ppb Applicability#Md
14.0348
Fda Maximum Daily Dose (Fdamdd)
0.926
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.7199
Admet Ext Ppb Applicability#Mdpvalue
8.9e-05
Molecular Fractional Polar Surface Area
0.165
Admet Ext Hepatotoxic Applicability#Md
10.1847
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.059376
Quantitative Estimate Of Drug Likeness（Qed）
0.829