Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 3Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25046
- Core Entity Id
- 31034
- Source Entity Count
- 1
- Preferred Name
- Lupinine
- Name En
- Pubchem Id
- 91461
- Smiles Canonical
- C1CCN2CCCC(C2C1)CO
- Molecular Formula
- C10H19NO
- Molecular Weight
- 169.2680
- Inchikey
- HDVAWXXJVMJBAR-VHSXEESVSA-N
- Inchi
- InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1
- Isomeric Smiles
- C1CCN2CCC[C@H]([C@H]2C1)CO
- Cas Id
- Ob Score
- Mol Logp
- 1.2432
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6380
- Polar Surface Area
- 23.4700
- Molecular Volume
- 154.3400
- Alogp
- 1.2820
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lupinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lupinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lupinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
lupinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1R,9aR)-Octahydro-1H-quinolizin-1-yl)methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
((1R,9aR)-Octahydro-1H-quinolizin-1-yl)methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Lupinine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Lupinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,9aR)-octahydro-2H-quinolizin-1-ylmethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,9aR)-octahydro-2H-quinolizin-1-ylmethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
10248-30-3
Role
alias
Source
HERB_v2
Preferred
No
Name
10248-30-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
486-70-4
Role
alias
Source
HERB_v2
Preferred
No
Name
486-70-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lupinine DL-form [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lupinine DL-form [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 21723
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 21723
Role
alias
Source
itcmdb_public
Preferred
No
Name
黄羽扇豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG YU SHAN DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellow Lupin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1R,9aR)-Octahydro-1H-quinolizin-1-yl)methanol(-)-Lupinine(1R,9aR)-octahydro-2H-quinolizin-1-ylmethanol10248-30-3486-70-4Lupinine DL-form [MI]NSC 21723黄羽扇豆HUANG YU SHAN DOUYellow Lupin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033765
Npass
NPC112398
Tcmid
13097
Pub Chem
91461
Tcmbank
TCMBANKIN001224TCMBANKIN053432
Etcm Ingredient
Lupinine
Itcmdb Generated
ITX-INGREDIENT-6517B37F8CA7ITX-INGREDIENT-188C3305F9DB
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.35538
Jx
1.93804
Jy
2.00123
Bic
0.63651
Cic
1.22957
Phi
2.66354
Sic
0.65701
Log D
-0.262
Sc 0
12
Sc 1
13
Sc 2
17
Alog P
1.282
Chi 0
8.3889
Chi 1
5.91501
Chi 2
4.80762
In Ch I
InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1
Mol Wt
169.268
Pmi X
45.0955
Energy
15.59
Sc 3 C
3
Sc 3 P
23
Smiles
C1CCN2CCCC(C2C1)CO
Zagreb
60
Chi 3 C
0.46941
Chi 3 P
4.24757
Chi V 0
7.70598
Chi V 1
5.26496
Chi V 2
4.18398
Kappa 1
8.59171
Kappa 2
3.80622
Kappa 3
1.70132
Mol Log P
1.2432
Sc 3 Ch
0
Alog P Mr
50.242
Chi 3 Ch
0
Dipole X
0.36594
Dipole Y
-0.49781
Dipole Z
0.12963
Iac Mean
1.27903
In Ch Ikey
HDVAWXXJVMJBAR-VHSXEESVSA-N
Is Chiral
0
Tcm Name
黄羽扇豆
Admet Bbb
-0.14
Chi V 3 C
0.40117
Chi V 3 P
3.46313
Es Sum D O
0
Es Sum T N
0
E Adj Equ
122.405
E Adj Mag
172.974
Hba Count
0
Hbd Count
1
Iac Total
39.6502
Jurs Rasa
0.84295
Jurs Rncg
0.4328
Jurs Rncs
21.1462
Jurs Rpcg
0.7646
Jurs Rpcs
22.8994
Jurs Rpsa
0.15704
Jurs Sasa
319.473
Jurs Tasa
269.302
Jurs Tpsa
50.1709
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
46.4614
Shadow Xz
33.8102
Shadow Yz
26.876
Shadow Nu
2.00631
Tcm Name2
HUANG YU SHAN DOU
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/5006.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.63128
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
9.203
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.51523
Kappa 2 Am
3.75357
Kappa 3 Am
1.67093
Num Hdonors
1
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
3
Jurs Dpsa 1
-242.667
Jurs Dpsa 3
28.2855
Jurs Fnsa 1
0.87979
Jurs Fnsa 2
-0.80474
Jurs Fnsa 3
-0.0837
Jurs Fpsa 1
0.1202
Jurs Fpsa 2
0.00746
Jurs Fpsa 3
0.00483
Jurs Pnsa 1
281.07
Jurs Pnsa 2
-257.09
Jurs Pnsa 3
-26.7396
Jurs Ppsa 1
38.4027
Jurs Ppsa 3
1.5459
Jurs Wnsa 1
89.7942
Jurs Wnsa 2
-82.1333
Jurs Wnsa 3
-8.54258
Jurs Wpsa 1
12.2686
Jurs Wpsa 3
0.49387
Num Pi Bonds
0
Tcm Name En
Yellow Lupin
Admet Psa 2 D
24.167
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
9.569
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.302
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
1.282
Admet Ext Ppb
-4.58662
Drug Likeness
0.638
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
0
Es Count S Ch3
0
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
19
Num Ring Bonds
11
Organic Count
12
Rad Of Gyration
1.66924
Shadow Xyfrac
0.64124
Shadow Xzfrac
0.70938
Shadow Yzfrac
0.74421
Strain Energy
3.88
Es Count Ss Ch2
8
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
169.147
Molecular Sasa
365.394
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.77871
Shadow Ylength
7.40944
Shadow Zlength
4.87396
Admet Bbb Level
2
Isomeric Smiles
C1CCN2CCC[C@H]([C@H]2C1)CO
Molecular Savol
311.298
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.965828
Admet Solubility
-1.622
Canonical Smiles
C1CCN2CCCC(C2C1)CO
Herb Alias Names
(-)-Lupinine486-70-4((1R,9aR)-Octahydro-1H-quinolizin-1-yl)methanol(+/-)-Lupinine10248-30-3NSC 21723Lupinine DL-form [MI]Lupinine, (+/-)-(1R,9aR)-octahydro-2H-quinolizin-1-ylmethanol
Minimized Energy
11.71
Molecular Weight
169.150
Molecular Volume
154.34
Molecular Weight
169.26 g/mol
Num Macro Chains
0
Molecular Formula
C10H19NO
Molecular Formula
C10H19NO
Molecular Formula
C10H19NO
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
47.278
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.126
Admet Ext Hepatotoxic
-6.60231
Admet Unknown Alog P98
0
Molecular Surface Area
186.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
23.47
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.129
Admet Ext Ppb Applicability#Md
9.84894
Fda Maximum Daily Dose (Fdamdd)
0.165
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.8555
Admet Ext Ppb Applicability#Mdpvalue
0.935359
Molecular Fractional Polar Surface Area
0.126
Admet Ext Hepatotoxic Applicability#Md
6.42063
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004016
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999753
Quantitative Estimate Of Drug Likeness（Qed）
0.638