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: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27931
- Core Entity Id
- 34230
- Source Entity Count
- 1
- Preferred Name
- Nornuciferine
- Name En
- Pubchem Id
- 41169
- Smiles Canonical
- COC1=C(C2=C3C(CC4=CC=CC=C42)NCCC3=C1)OC
- Molecular Formula
- C18H19NO2
- Molecular Weight
- 281.3550
- Inchikey
- QQKAHDMMPBQDAC-AWEZNQCLSA-N
- Inchi
- InChI=1S/C18H19NO2/c1-20-15-10-12-7-8-19-14-9-11-5-3-4-6-13(11)17(16(12)14)18(15)21-2/h3-6,10,14,19H,7-9H2,1-2H3/t14-/m0/s1
- Isomeric Smiles
- COC1=C(C2=C3[C@H](CC4=CC=CC=C42)NCCC3=C1)OC
- Cas Id
- 54750-04-8
- Ob Score
- 22.6310
- Mol Logp
- 3.1137
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.9170
- Polar Surface Area
- 30.4900
- Molecular Volume
- 233.9200
- Alogp
- 3.0310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nornuciferine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nornuciferine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nornuciferine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(S)-1,2-Dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-1,2-Dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Dimethoxynoraporphine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Dimethoxynoraporphine
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-, (+-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-, (+-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
54750-04-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
54750-04-8
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50083572
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50083572
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL325416
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL325416
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40203210
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40203210
Role
alias
Source
HERB_v2
Preferred
No
Name
NORAPORPHINE, 1,2-DIMETHOXY-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NORAPORPHINE, 1,2-DIMETHOXY-
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-Nornuciferine
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-Nornuciferine
Role
alias
Source
itcmdb_public
Preferred
No
Name
莲子;圆滑番荔枝;金黄莲;荷叶;荷花玉兰;黄莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIAN ZI;HE YE;HE HUA YU LAN;JIN HUANG LIAN;YUAN HUA FAN LI ZHI;JIN HUANG LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hindu Lotus Seed ;Hindu Lotus Leaf ;Southern Magnolia ;American Lotus;Glabrous Custardapple
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(S)-1,2-Dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline1,2-Dimethoxynoraporphine4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-, (+-)-54750-04-8BDBM50083572CHEMBL325416DTXSID40203210NORAPORPHINE, 1,2-DIMETHOXY-dl-Nornuciferine莲子;圆滑番荔枝;金黄莲;荷叶;荷花玉兰;黄莲LIAN ZI;HE YE;HE HUA YU LAN;JIN HUANG LIAN;YUAN HUA FAN LI ZHI;JIN HUANG LIANHindu Lotus Seed ;Hindu Lotus Leaf ;Southern Magnolia ;American Lotus;Glabrous Custardapple
Cross References
Trusted external identifiers retained for this final record.
Cas
54750-04-8
Herb
HBIN037367
Npass
NPC170503
Tcmid
1577133016
Tcmsp
MOL006986
Sym Map
SMIT08510
Pub Chem
41169
Tcmbank
TCMBANKIN056795
Itcmdb Generated
ITX-INGREDIENT-F3A739322B07
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78494
Jx
2.04098
Jy
2.10277
Bic
0.77135
Cic
0.60737
Phi
3.06804
Sic
0.86171
Log D
1.843
Sc 0
21
Sc 1
24
Sc 2
35
Type
Other ingredients
Alog P
3.031
Chi 0
14.397
Chi 1
10.33
Chi 2
9.02598
In Ch I
InChI=1S/C18H19NO2/c1-20-15-10-12-7-8-19-14-9-11-5-3-4-6-13(11)17(16(12)14)18(15)21-2/h3-6,10,14,19H,7-9H2,1-2H3/t14-/m0/s1
Mol Wt
281.355
Pmi X
197.671
Cas Id
54750-04-8
Energy
81.35
Sc 3 C
8
Sc 3 P
53
Smiles
O(c1c([H])c2c([C@]([H])(C([H])([H])c(c([H])c([H])c([H])c3[H])c34)N([H])C([H])([H])C2([H])[H])c4c1OC([H])([H])[H])C([H])([H])[H]
Zagreb
118
Chi 3 C
1.16105
Chi 3 P
8.45185
Chi V 0
12.4019
Chi V 1
7.4257
Chi V 2
5.67785
Kappa 1
14.5833
Kappa 2
5.89387
Kappa 3
2.30687
Mol Log P
3.113700000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
83.657
Chi 3 Ch
0
Dipole X
-3.86794
Dipole Y
-0.45176
Dipole Z
0.24035
Iac Mean
1.37769
In Ch Ikey
QQKAHDMMPBQDAC-AWEZNQCLSA-N
Is Chiral
0
Ob Score
22.63122.63132597
Suppress
0
Tcm Name
莲子;圆滑番荔枝;金黄莲;荷叶;荷花玉兰;黄莲
Admet Bbb
0.298
Chi V 3 C
0.62298
Chi V 3 P
4.63978
Es Sum D O
0
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
2
Hbd Count
1
Iac Total
55.1078
Jurs Rasa
0.9016
Jurs Rncg
0.24912
Jurs Rncs
4.21746
Jurs Rpcg
0.31329
Jurs Rpcs
2.34575
Jurs Rpsa
0.09839
Jurs Sasa
442.28
Jurs Tasa
398.76
Jurs Tpsa
43.5198
Num Atoms
21
Num Bonds
24
Num Rings
4
Shadow Xy
80.1835
Shadow Xz
38.1187
Shadow Yz
36.5513
Shadow Nu
2.53551
Tcm Name2
LIAN ZI;HE YE;HE HUA YU LAN;JIN HUANG LIAN;YUAN HUA FAN LI ZHI;JIN HUANG LIAN
V Adj Equ
218.92
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/6384.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
3.90164
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
11.284
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.0158
Kappa 2 Am
4.95006
Kappa 3 Am
1.85264
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.769
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
8.358
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
3.437
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.65
Es Sum Sss N
0
Jurs Dpsa 1
-157.279
Jurs Dpsa 3
29.8432
Jurs Fnsa 1
0.6778
Jurs Fnsa 2
-0.94282
Jurs Fnsa 3
-0.05195
Jurs Fpsa 1
0.32219
Jurs Fpsa 2
0.11616
Jurs Fpsa 3
0.01553
Jurs Pnsa 1
299.779
Jurs Pnsa 2
-416.989
Jurs Pnsa 3
-22.9726
Jurs Ppsa 1
142.5
Jurs Ppsa 3
6.87055
Jurs Wnsa 1
132.586
Jurs Wnsa 2
-184.425
Jurs Wnsa 3
-10.1603
Jurs Wpsa 1
63.025
Jurs Wpsa 3
3.0387
Num Pi Bonds
0
Tcm Name En
Hindu Lotus Seed ;Hindu Lotus Leaf ;Southern Magnolia ;American Lotus;Glabrous Custardapple
Admet Psa 2 D
30.67
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.112
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.387
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
3.031
Admet Ext Ppb
0.617245
Drug Likeness
0.917
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
20
Organic Count
21
Rad Of Gyration
2.75605
Shadow Xyfrac
0.61864
Shadow Xzfrac
0.7048
Shadow Yzfrac
0.71502
Strain Energy
45.8
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
281.142
Molecular Sasa
486.186
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.7103
Shadow Ylength
11.0682
Shadow Zlength
4.61851
Admet Bbb Level
1
Isomeric Smiles
COC1=C(C2=C3[C@H](CC4=CC=CC=C42)NCCC3=C1)OC
Molecular Savol
425.424
Molecule Weight
281.38
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.10949
Admet Solubility
-4.664
Canonical Smiles
COC1=C(C2=C3C(CC4=CC=CC=C42)NCCC3=C1)OC
Herb Alias Names
CHEMBL32541654750-04-8dl-Nornuciferine1,2-DimethoxynoraporphineNORAPORPHINE, 1,2-DIMETHOXY-DTXSID40203210BDBM500835724H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-, (+-)-(S)-1,2-Dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
Minimized Energy
35.55
Molecular Volume
233.92
Molecular Weight
281.349
Num Macro Chains
0
Molecular Formula
C18H19NO2
Molecular Formula
C18H19NO2
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
43.8001
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.854
Admet Ext Hepatotoxic
-0.301862
Admet Unknown Alog P98
0
Molecular Surface Area
282.47
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
30.49
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.09
Admet Ext Ppb Applicability#Md
9.45782
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.5165
Admet Ext Ppb Applicability#Mdpvalue
0.980523
Molecular Fractional Polar Surface Area
0.107
Admet Ext Hepatotoxic Applicability#Md
9.09241
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.052058
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.41092