ITCMDBv1
IngredientID 12801

Bisdehydroneotuberostemonine

C22H29NO4

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12801
Core Entity Id
17399
Source Entity Count
1
Preferred Name
Bisdehydroneotuberostemonine
Name En
Pubchem Id
101675309
Smiles Canonical
CCC1C2CCCCN3C2=C(C=C3C4CC(C(=O)O4)C)C5C1OC(=O)C5C
Molecular Formula
C22H29NO4
Molecular Weight
371.4770
Inchikey
RFGMIDHPFYCJDM-UHFFFAOYSA-N
Inchi
InChI=1S/C22H29NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h10-14,17-18,20H,4-9H2,1-3H3
Isomeric Smiles
CCC1C2CCCCN3C2=C(C=C3C4CC(C(=O)O4)C)C5C1OC(=O)C5C
Cas Id
Ob Score
51.1360
Mol Logp
4.0646
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
0.7360
Polar Surface Area
57.5300
Molecular Volume
312.1200
Alogp
4.2640

Names

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

Name
Bisdehydroneotuberostemonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bisdehydroneotuberostemonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bisdehydroneotuberostemonine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
bisdehydroneotuberostemonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
bisdehydroneotuberostemonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-Ethyl-14-methyl-3-(4-methyl-5-oxooxolan-2-yl)-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadeca-1(16),2-dien-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
10-ethyl-14-methyl-3-(4-methyl-5-oxooxolan-2-yl)-12-oxa-4-azatetracyclo(7.6.1.04,16.011,15)hexadeca-1(16),2-dien-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
106861-40-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
106861-40-9
Role
alias
Source
HERB_v2
Preferred
No
Name
160333-27-7
Role
alias
Source
HERB_v2
Preferred
No
Name
160333-27-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Ethyl-11-methyl-2-(4-methyl-5-oxotetrahydrofuran-2-yl)-5,6,7,7a,8,8a,11,11a-octahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(4H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Ethyl-11-methyl-2-(4-methyl-5-oxotetrahydrofuran-2-yl)-5,6,7,7a,8,8a,11,11a-octahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(4H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS022184886
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS022184886
Role
alias
Source
HERB_v2
Preferred
No
Name
Bisdehydro-neotubero-stemonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bisdehydro-neotubero-stemonine
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-51190
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-51190
Role
alias
Source
itcmdb_public
Preferred
No
Name
Didehydrotuberostemonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Epi-Bisdehydrotuberostemonine J
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Epi-bisdehydrotuberostemonine J
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Epi-bisdehydrotuberostemonine j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
epi-bisdehydrotuberostemonine J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
百部
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI BU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tuber Stemona
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(9R,10R,11S,14S,15R)-3-[(2S,5S)-4,5-dimethyloxolan-2-yl]-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.0^4,16^.0^11,15^]hexadeca-1(16),2-dien-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epibisdehydroneotuberostemonine J
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

10-Ethyl-14-methyl-3-(4-methyl-5-oxooxolan-2-yl)-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadeca-1(16),2-dien-13-one10-ethyl-14-methyl-3-(4-methyl-5-oxooxolan-2-yl)-12-oxa-4-azatetracyclo(7.6.1.04,16.011,15)hexadeca-1(16),2-dien-13-one106861-40-9160333-27-78-Ethyl-11-methyl-2-(4-methyl-5-oxotetrahydrofuran-2-yl)-5,6,7,7a,8,8a,11,11a-octahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(4H)-oneAKOS022184886Bisdehydro-neotubero-stemonineDA-51190DidehydrotuberostemonineEpi-Bisdehydrotuberostemonine J百部BAI BUTuber Stemona(9R,10R,11S,14S,15R)-3-[(2S,5S)-4,5-dimethyloxolan-2-yl]-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.0^4,16^.0^11,15^]hexadeca-1(16),2-dien-13-oneEpibisdehydroneotuberostemonine J

Cross References

Trusted external identifiers retained for this final record.

Cas
106861-40-9
Herb
HBIN018614HBIN023732HBIN025274
Npass
NPC310181
Tcmid
54706838
Tcmsp
MOL009377MOL009387MOL009389
Sym Map
SMIT10516SMIT00292SMIT01024
Tcm Id
1159420685246144936
Pub Chem
101675309235935301163212758583219
Tcmbank
TCMBANKIN022932TCMBANKIN026591TCMBANKIN054531TCMBANKIN060751
Etcm Ingredient
bisdehydroneotuberostemonineDidehydrotuberostemonineepi-bisdehydrotuberostemonine J
Itcmdb Generated
ITX-INGREDIENT-4C19AC1661F3ITX-INGREDIENT-0A38E352407DITX-INGREDIENT-3A27ED107FBFITX-INGREDIENT-8374151CAB6EITX-INGREDIENT-A963A396791BITX-INGREDIENT-BAF311D804F1ITX-INGREDIENT-F5B9C975B7CF

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.23636
Jx
1.61921
Jy
1.68097
Bic
0.82263
Cic
0.51851
Phi
4.09845
Sic
0.89095
Log D
4.264
Sc 0
27
Sc 1
31
Sc 2
48
Type
Other ingredients
Alog P
4.264
Chi 0
18.8695
Chi 1
13.0072
Chi 2
12.3244
In Ch I
InChI=1S/C22H29NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h10-14,17-18,20H,4-9H2,1-3H3
Mol Wt
371.4770000000001
Pmi X
279.305
Energy
108.18
Sc 3 C
13
Sc 3 P
73
Smiles
CCC1C2CCCCN3C2=C(C=C3C4CC(C(=O)O4)C)C5C1OC(=O)C5C
Zagreb
158
Chi 3 C
2.10494
Chi 3 P
11.537
Chi V 0
16.4416
Chi V 1
10.6502
Chi V 2
9.01404
Kappa 1
18.9927
Kappa 2
7.05295
Kappa 3
2.81028
Mol Log P
4.064600000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
100.537
Chi 3 Ch
0
Dipole X
1.8802
Dipole Y
4.77125
Dipole Z
1.88186
Iac Mean
1.39683
In Ch Ikey
RFGMIDHPFYCJDM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
51.13651.13638251.13638228
Suppress
0
Tcm Name
百部
Admet Bbb
0.249
Chi V 3 C
1.28055
Chi V 3 P
7.54395
Es Sum D O
24.404
Es Sum T N
0
E Adj Equ
450.388
E Adj Mag
632.156
Hba Count
4
Hbd Count
0
Iac Total
78.2229
Jurs Rasa
0.76735
Jurs Rncg
0.16953
Jurs Rncs
1.59849
Jurs Rpcg
0.30294
Jurs Rpcs
1.53657
Jurs Rpsa
0.23264
Jurs Sasa
539.485
Jurs Tasa
413.976
Jurs Tpsa
125.509
Num Atoms
27
Num Bonds
31
Num Rings
5
Shadow Xy
90.3036
Shadow Xz
53.4068
Shadow Yz
50.0907
Shadow Nu
1.84061
Tcm Name2
BAI BU
V Adj Equ
305.977
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/2274.mol2/TCM_database/2007_3d_all/06839.mol2
Reference
5463673
Chi V 3 Ch
0
Dipole Mag
5.46273
Es Sum Aa N
5.523
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
11.554
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.6258
Kappa 2 Am
6.27819
Kappa 3 Am
2.43604
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
1
Num Rings7
1
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
2.144
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.239
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.21
Es Sum S Ch3
6.103
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-347.713
Jurs Dpsa 3
52.8937
Jurs Fnsa 1
0.82226
Jurs Fnsa 2
-1.51047
Jurs Fnsa 3
-0.08497
Jurs Fpsa 1
0.17773
Jurs Fpsa 2
0.15527
Jurs Fpsa 3
0.01307
Jurs Pnsa 1
443.599
Jurs Pnsa 2
-814.872
Jurs Pnsa 3
-45.8385
Jurs Ppsa 1
95.8859
Jurs Ppsa 3
7.05521
Jurs Wnsa 1
239.315
Jurs Wnsa 2
-439.611
Jurs Wnsa 3
-24.7292
Jurs Wpsa 1
51.729
Jurs Wpsa 3
3.80618
Num Pi Bonds
0
Tcm Name En
Tuber Stemona
Admet Psa 2 D
57.81
Es Count Aa N
1
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
5.69
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.216
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
4.264
Admet Ext Ppb
0.484614
Drug Likeness
0.736
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
29
Num Ring Bonds
24
Organic Count
27
Rad Of Gyration
2.89007
Shadow Xyfrac
0.63159
Shadow Xzfrac
0.58504
Shadow Yzfrac
0.64484
Strain Energy
29.58
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
7
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
371.21
Molecular Sasa
570.962
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9624
Shadow Ylength
11.0301
Shadow Zlength
7.04243
Admet Bbb Level
1
Isomeric Smiles
CCC1C2CCCCN3C2=C(C=C3C4CC(C(=O)O4)C)C5C1OC(=O)C5C
Molecular Savol
493.234
Molecule Weight
371.52
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.216489
Admet Solubility
-6.219
Canonical Smiles
CCC1C2CCCCN3C2=C(C=C3C4CC(C(=O)O4)C)C5C1OC(=O)C5C
Herb Alias Names
106861-40-98-Ethyl-11-methyl-2-(4-methyl-5-oxotetrahydrofuran-2-yl)-5,6,7,7a,8,8a,11,11a-octahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(4H)-one160333-27-710-Ethyl-14-methyl-3-(4-methyl-5-oxooxolan-2-yl)-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadeca-1(16),2-dien-13-one10-ethyl-14-methyl-3-(4-methyl-5-oxooxolan-2-yl)-12-oxa-4-azatetracyclo(7.6.1.04,16.011,15)hexadeca-1(16),2-dien-13-oneBisdehydro-neotubero-stemonineAKOS022184886DA-51190
Minimized Energy
78.6
Molecular Weight
371.210
Molecular Volume
312.12
Molecular Weight
371.5 g/mol
Molecule Formula
C22H29NO4
Num Macro Chains
0
Molecular Formula
C22H29NO4
Molecular Formula
C22H29NO4
Molecular Formula
C22H29NO4
Num Rotatable Bonds
2
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
96.6168
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.955
Admet Ext Hepatotoxic
-4.12202
Admet Unknown Alog P98
0
Molecular Surface Area
359.16
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.169
Admet Ext Ppb Applicability#Md
13.482
Fda Maximum Daily Dose (Fdamdd)
0.945
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.7956
Admet Ext Ppb Applicability#Mdpvalue
0.000945
Molecular Fractional Polar Surface Area
0.16
Admet Ext Hepatotoxic Applicability#Md
13.898
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.736