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: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16753
- Core Entity Id
- 21791
- Source Entity Count
- 1
- Preferred Name
- Deoxynupharidine
- Name En
- Pubchem Id
- 442525
- Smiles Canonical
- CC1CCC2C(CCC(N2C1)C3=COC=C3)C
- Molecular Formula
- C15H23NO
- Molecular Weight
- 233.3550
- Inchikey
- VACYOTYBTLYIEB-NEBZKDRISA-N
- Inchi
- InChI=1S/C15H23NO/c1-11-3-5-14-12(2)4-6-15(16(14)9-11)13-7-8-17-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12+,14-,15-/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@H]2[C@@H](CC[C@H](N2C1)C3=COC=C3)C
- Cas Id
- Ob Score
- Mol Logp
- 3.8511
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7320
- Polar Surface Area
- 16.3800
- Molecular Volume
- 209.5700
- Alogp
- 3.5370
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deoxynupharidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deoxynupharidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deoxynupharidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
deoxynupharidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,4S,7S,9aS)-4-(furan-3-yl)-1,7-dimethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4S,7S,9aS)-4-(furan-3-yl)-1,7-dimethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1143-54-0
Role
alias
Source
HERB_v2
Preferred
No
Name
1143-54-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(furan-3-yl)-1,7-dimethyloctahydro-2h-quinolizine
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(furan-3-yl)-1,7-dimethyloctahydro-2h-quinolizine
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09945
Role
alias
Source
HERB_v2
Preferred
No
Name
C09945
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4427
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4427
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL140758
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL140758
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50921312
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50921312
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094388
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094388
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11690224
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11690224
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deoxynupharidine; (-)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
deoxynupharidine; (-)-form
Role
preferred
Source
TCMBank
Preferred
Yes
Name
日本萍蓬草;欧洲萍蓬草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RI BEN PING FENG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Cowlily*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,4S,7S,9aS)-4-(furan-3-yl)-1,7-dimethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine1143-54-04-(furan-3-yl)-1,7-dimethyloctahydro-2h-quinolizineC09945CHEBI:4427CHEMBL140758DTXSID50921312NS00094388SCHEMBL11690224Deoxynupharidine; (-)-form日本萍蓬草;欧洲萍蓬草RI BEN PING FENG CAOJapanese Cowlily*
Cross References
Trusted external identifiers retained for this final record.
Cas
1143-54-0
Herb
HBIN023378HBIN023379
Npass
NPC208170
Tcmid
5198
Tcm Id
5001
Pub Chem
442525
Tcmbank
TCMBANKIN024372TCMBANKIN011619TCMBANKIN051260
Etcm Ingredient
Deoxynupharidine
Itcmdb Generated
ITX-INGREDIENT-9272A492C07D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.14628
Jx
1.80011
Jy
1.85744
Bic
0.71082
Cic
0.94117
Phi
2.99319
Sic
0.76974
Log D
2.733
Sc 0
17
Sc 1
19
Sc 2
27
Alog P
3.537
Chi 0
11.8281
Chi 1
8.25402
Chi 2
7.50895
In Ch I
InChI=1S/C15H23NO/c1-11-3-5-14-12(2)4-6-15(16(14)9-11)13-7-8-17-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12+,14-,15-/m0/s1
Mol Wt
233.355
Pmi X
109.71
Energy
33.07
Sc 3 C
6
Sc 3 P
37
Smiles
CC1CCC2C(CCC(N2C1)C3=COC=C3)C
Zagreb
92
Chi 3 C
1.09929
Chi 3 P
6.45879
Chi V 0
10.9324
Chi V 1
7.03266
Chi V 2
6.07377
Kappa 1
12.0554
Kappa 2
4.93827
Kappa 3
2.29072
Mol Log P
3.851100000000003
Sc 3 Ch
0
Alog P Mr
69.68
Chi 3 Ch
0
Dipole X
-1.68118
Dipole Y
1.01384
Dipole Z
-0.21558
Iac Mean
1.25579
In Ch Ikey
VACYOTYBTLYIEB-NEBZKDRISA-N
Is Chiral
0
Tcm Name
日本萍蓬草;欧洲萍蓬草
Admet Bbb
0.688
Chi V 3 C
0.9227
Chi V 3 P
4.78429
Es Sum D O
0
Es Sum T N
0
E Adj Equ
219.777
E Adj Mag
310.764
Hba Count
1
Hbd Count
0
Iac Total
50.2318
Jurs Rasa
0.92369
Jurs Rncg
0.32449
Jurs Rncs
8.62248
Jurs Rpcg
0.3396
Jurs Rpcs
10.0068
Jurs Rpsa
0.0763
Jurs Sasa
405.554
Jurs Tasa
374.607
Jurs Tpsa
30.9466
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
66.1595
Shadow Xz
37.3675
Shadow Yz
34.4779
Shadow Nu
2.15481
Tcm Name2
RI BEN PING FENG CAO
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/2179.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.97501
Es Sum Aa N
0
Es Sum Aa O
5.274
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.3372
Kappa 2 Am
4.48825
Kappa 3 Am
2.03415
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.906
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.385
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
Es Sum S Ch3
4.82
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.757
Jurs Dpsa 1
-206.053
Jurs Dpsa 3
27.047
Jurs Fnsa 1
0.75403
Jurs Fnsa 2
-0.75624
Jurs Fnsa 3
-0.05708
Jurs Fpsa 1
0.24596
Jurs Fpsa 2
0.03616
Jurs Fpsa 3
0.00961
Jurs Pnsa 1
305.803
Jurs Pnsa 2
-306.692
Jurs Pnsa 3
-23.1464
Jurs Ppsa 1
99.7503
Jurs Ppsa 3
3.90052
Jurs Wnsa 1
124.02
Jurs Wnsa 2
-124.38
Jurs Wnsa 3
-9.38713
Jurs Wpsa 1
40.4541
Jurs Wpsa 3
1.58187
Num Pi Bonds
0
Tcm Name En
Japanese Cowlily*
Admet Psa 2 D
15.906
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.722
Es Sum Ss Nh2
0
Es Sum Sss Ch
3.133
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.537
Admet Ext Ppb
-3.34286
Drug Likeness
0.732
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
2
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
16
Organic Count
17
Rad Of Gyration
2.14346
Shadow Xyfrac
0.64844
Shadow Xzfrac
0.73584
Shadow Yzfrac
0.72816
Strain Energy
7.47
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
233.178
Molecular Sasa
438.13
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4606
Shadow Ylength
9.75358
Shadow Zlength
4.85453
Admet Bbb Level
1
Isomeric Smiles
C[C@H]1CC[C@H]2[C@@H](CC[C@H](N2C1)C3=COC=C3)C
Molecular Savol
375.686
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.35208
Admet Solubility
-4.734
Canonical Smiles
CC1CCC2C(CCC(N2C1)C3=COC=C3)C
Herb Alias Names
1143-54-0CHEBI:4427(1R,4S,7S,9aS)-4-(furan-3-yl)-1,7-dimethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizineC09945CHEMBL1407584-(furan-3-yl)-1,7-dimethyloctahydro-2h-quinolizineSCHEMBL11690224DTXSID50921312NS00094388
Minimized Energy
25.6
Molecular Weight
233.180
Molecular Volume
209.57
Molecular Weight
233.35 g/mol
Num Macro Chains
0
Molecular Formula
C15H23NO
Molecular Formula
C15H23NO
Molecular Formula
C15H23NO
Num Rotatable Bonds
1
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
28.5152
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.22
Admet Ext Hepatotoxic
-2.33717
Admet Unknown Alog P98
0
Molecular Surface Area
253.38
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
2
Molecular Polar Surface Area
16.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.065
Admet Ext Ppb Applicability#Md
11.038
Fda Maximum Daily Dose (Fdamdd)
0.912
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8731
Admet Ext Ppb Applicability#Mdpvalue
0.466985
Molecular Fractional Polar Surface Area
0.064
Admet Ext Hepatotoxic Applicability#Md
10.5679
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000411
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.022336
Quantitative Estimate Of Drug Likeness（Qed）
0.732