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: 7Ingredient: 1Target: 4Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33922
- Core Entity Id
- 40902
- Source Entity Count
- 1
- Preferred Name
- Stenine
- Name En
- Pubchem Id
- 177761
- Smiles Canonical
- CCC1C2CCCCN3C2C(CC3)C4C1OC(=O)C4C
- Molecular Formula
- C17H27NO2
- Molecular Weight
- 277.4080
- Inchikey
- ROIHYOJMCBKEER-KRJCKNDRSA-N
- Inchi
- InChI=1S/C17H27NO2/c1-3-11-12-6-4-5-8-18-9-7-13(15(12)18)14-10(2)17(19)20-16(11)14/h10-16H,3-9H2,1-2H3/t10-,11+,12+,13+,14+,15+,16-/m0/s1
- Isomeric Smiles
- CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](CC3)[C@@H]4[C@H]1OC(=O)[C@H]4C
- Cas Id
- 16625-37-9
- Ob Score
- 14.3090
- Mol Logp
- 2.6945
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6900
- Polar Surface Area
- 29.5400
- Molecular Volume
- 242.5000
- Alogp
- 2.9880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
16625-37-9
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
16625-37-9
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
16625-37-9
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
16625-37-9
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
16625-37-9
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Stenine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stenine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Stenine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
stenine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
百部
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI BU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
对叶百部Stemona tuberosa Lour
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BAI BU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Tuber Stemona
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Stenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,9R,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo(7.6.1.04,16.011,15)hexadecan-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,9R,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(7aR,8abeta,11abeta,11balpha,11cbeta)-8beta-Ethyltetradecahydro-11beta-methylfuro[2,3-h]pyrrolo[3,2,1-jk][1]benzazepin-
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7aR,8abeta,11abeta,11balpha,11cbeta)-8beta-Ethyltetradecahydro-11beta-methylfuro[2,3-h]pyrrolo[3,2,1-jk][1]benzazepin-
Role
alias
Source
HERB_v2
Preferred
No
Name
16625-37-9
Role
alias
Source
HERB_v2
Preferred
No
Name
16625-37-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Ethyl-11-methyldodecahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(2H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Ethyl-11-methyldodecahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(2H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90937179
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90937179
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Stenine
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
Sessilifoline B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sessilifoline b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
sessilifoline B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
SCHEMBL19197843
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neostenine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
neostenine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1S,9R,10R,11R,14S,15R,16R)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
477953-07-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032961669
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0023552
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-66030
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9914
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3197
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20052034
Role
alias
Source
HERB_v2
Preferred
No
Name
isostenine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
16625-37-9百部BAI BU对叶百部Stemona tuberosa LourTuber Stemona(-)-Stenine(1R,9R,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo(7.6.1.04,16.011,15)hexadecan-13-one(1R,9R,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one(7aR,8abeta,11abeta,11balpha,11cbeta)-8beta-Ethyltetradecahydro-11beta-methylfuro[2,3-h]pyrrolo[3,2,1-jk][1]benzazepin-8-Ethyl-11-methyldodecahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(2H)-oneDTXSID90937179Stenin9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal3.止咳平喘药(11-11)Sessilifoline BSCHEMBL19197843Neostenine(1S,9R,10R,11R,14S,15R,16R)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one477953-07-4AKOS032961669CS-0023552DA-66030FS-9914HY-N3197SCHEMBL20052034isostenine
Cross References
Trusted external identifiers retained for this final record.
Cas
16625-37-9477953-07-4
Herb
HBIN001772HBIN044782HBIN043839HBIN036736
Npass
NPC39760NPC7705NPC197488
Tcmid
2029315451
Tcmsp
MOL009437MOL009422MOL009403
Sym Map
SMIT01628SMIT10566SMIT10553SMIT00760
Tcm Id
23962768108812040820409
Pub Chem
177761727071991018645041153642612931658313811401814729185
Tcmbank
TCMBANKIN035842TCMBANKIN054533TCMBANKIN060752TCMBANKIN016318TCMBANKIN047242
Etcm Ingredient
16625-37-9sessilifoline Bneostenine
Itcmdb Generated
ITX-INGREDIENT-32390BCAB0EAITX-INGREDIENT-806A7FE465ADITX-INGREDIENT-B0A50992283EITX-INGREDIENT-B4F4425EE7EEITX-INGREDIENT-599DB40B5494ITX-INGREDIENT-A338F80AA9A0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32192
Jx
1.69537
Jy
1.74863
Bic
0.72452
Cic
1
Phi
3.18889
Sic
0.76862
Log D
1.428
Sc 0
20
Sc 1
23
Sc 2
35
Type
Other ingredients
Alog P
2.988
Chi 0
13.853
Chi 1
9.71954
Chi 2
8.91235
In Ch I
InChI=1S/C17H27NO2/c1-3-11-12-6-4-5-8-18-9-7-13(15(12)18)14-10(2)17(19)20-16(11)14/h10-16H,3-9H2,1-2H3/t10-,11+,12+,13+,14+,15+,16-/m0/s1
Mol Wt
277.408
Pmi X
126.187126.201
Cas Id
16625-37-9
Energy
75.2875.48
Sc 3 C
9
Sc 3 P
54
Smiles
CCC1C2CCCCN3C2C(CC3)C4C1OC(=O)C4C[C@]12([H])[C@]([H])([C@]([H])(C([H])([H])C3([H])[H])[C@]4([H])[C@@]([H])(OC(=O)[C@@]4([H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[H])N3C([H])([H])C([H])([H])C([H])([H])C2([H])[H][C@]12([H])[C@]([H])([C@]([H])(C([H])([H])[H])C(=O)O1)[C@]3([H])[C@]([H])(N(C([H])([H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C3([H])[H])[C@@]4([H])[C@@]2([H])C([H])([H])C([H])([H])[H]
Zagreb
116
37 Flag
37
Chi 3 C
1.36137
Chi 3 P
8.47497
Chi V 0
12.7549
Chi V 1
8.66581
Chi V 2
7.47835
C Count
17
Kappa 1
13.6484
Kappa 2
5.0253
Kappa 3
1.88888
Mol Log P
2.694500000000001
N Count
1
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
78.245
Chi 3 Ch
0
Dipole X
-2.98718-3.07204
Dipole Y
4.133464.19629
Dipole Z
0.168650.17033
Iac Mean
1.30206
In Ch Ikey
ROIHYOJMCBKEER-KRJCKNDRSA-N
Is Chiral
0
Ob Score
14.30914.30935314.30935308
Suppress
0
Tcm Name
百部
Admet Bbb
0.302
Chi V 3 C
1.02787
Chi V 3 P
6.79985
Es Sum D O
12.114
Es Sum T N
0
E Adj Equ
298.24
E Adj Mag
429.05
Hba Count
2
Hbd Count
0
Iac Total
61.1968
Jurs Rasa
0.842440.84275
Jurs Rncg
0.24486
Jurs Rncs
3.620623.67309
Jurs Rpcg
0.65302
Jurs Rpcs
3.312183.62763
Jurs Rpsa
0.157240.15755
Jurs Sasa
433.325433.485
Jurs Tasa
365.188
Jurs Tpsa
68.137368.2971
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
73.827573.8363
Shadow Xz
45.344345.3841
Shadow Yz
35.633435.6358
Shadow Nu
2.250142.25025
Tcm Name2
BAI BU对叶百部Stemona tuberosa Lour
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/7910.mol2/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/百部/对叶百部Stemona tuberosa Lour/Structure/stenine.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.152855.15369
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
5.864
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.2666
Kappa 2 Am
4.80739
Kappa 3 Am
1.78735
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
1
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
0.077
Es Sum S Ch3
4.405
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.76
Jurs Dpsa 1
-355.07-355.713
Jurs Dpsa 3
33.237933.2713
Jurs Fnsa 1
0.90970.91029
Jurs Fnsa 2
-1.15833-1.15908
Jurs Fnsa 3
-0.07026-0.07058
Jurs Fpsa 1
0.08970.09029
Jurs Fpsa 2
0.036310.03654
Jurs Fpsa 3
0.006170.00644
Jurs Pnsa 1
394.198394.599
Jurs Pnsa 2
-501.931-502.442
Jurs Pnsa 3
-30.4454-30.5949
Jurs Ppsa 1
38.885739.1272
Jurs Ppsa 3
2.676432.79253
Jurs Wnsa 1
170.816171.053
Jurs Wnsa 2
-217.499-217.801
Jurs Wnsa 3
-13.1927-13.2624
Jurs Wpsa 1
16.856416.9548
Jurs Wpsa 3
1.160191.21007
Num Pi Bonds
0
Tcm Name En
BAI BUTuber Stemona
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
29.583
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
9.081
Es Sum Ss Nh2
0
Es Sum Sss Ch
3.696
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.988
Admet Ext Ppb
-2.33728
Drug Likeness
0.69
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
1
Es Count S Ch3
2
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
3
Num Fragments
1
Num Hydrogens
27
Num Ring Bonds
19
Organic Count
20
Rad Of Gyration
2.41282.41554
Shadow Xyfrac
0.64652
Shadow Xzfrac
0.716040.71666
Shadow Yzfrac
0.70216
Strain Energy
17.718.34
Es Count Ss Ch2
7
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
277.204
Molecular Sasa
464.54
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.93711.9374
Shadow Ylength
9.566139.56694
Shadow Zlength
5.304895.30499
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cough-suppressing and panting-calming medicinal
Admet Bbb Level
1
Isomeric Smiles
CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](CC3)[C@@H]4[C@H]1OC(=O)[C@H]4C
Molecular Savol
395.716
Molecule Weight
277.45
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
0.140113
Admet Solubility
-4.701
Canonical Smiles
CCC1C2CCCCN3C2C(CC3)C4C1OC(=O)C4C
Herb Alias Names
StenineStenin(1R,9R,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one(-)-Stenine(1R,9R,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo(7.6.1.04,16.011,15)hexadecan-13-oneDTXSID909371798-Ethyl-11-methyldodecahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(2H)-one(7aR,8abeta,11abeta,11balpha,11cbeta)-8beta-Ethyltetradecahydro-11beta-methylfuro[2,3-h]pyrrolo[3,2,1-jk][1]benzazepin-
Minimized Energy
56.9457.78
Molecular Weight
277.200
Molecular Volume
242.5242.84
Molecular Weight
277.4 g/mol277.402
Molecule Formula
C17H27NO2
Num Macro Chains
0
Molecular Formula
C17H27NO2
Molecular Formula
C17H27NO2
Molecular Formula
C17H27NO2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
44.6464
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.459
Admet Ext Hepatotoxic
-8.14047
Admet Unknown Alog P98
0
Molecular Surface Area
275.12
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
3
Molecular Polar Surface Area
29.54
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.096
Admet Ext Ppb Applicability#Md
11.5741
Fda Maximum Daily Dose (Fdamdd)
0.921
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.7675
Admet Ext Ppb Applicability#Mdpvalue
0.219247
Molecular Fractional Polar Surface Area
0.107
Admet Ext Hepatotoxic Applicability#Md
6.66386
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004835
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.99908
Quantitative Estimate Of Drug Likeness（Qed）
0.690