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Herb: 2Ingredient: 1Target: 13Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17477
- Core Entity Id
- 22595
- Source Entity Count
- 1
- Preferred Name
- Dl-nuciferine
- Name En
- Pubchem Id
- 22156
- Smiles Canonical
- CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC
- Molecular Formula
- C19H21NO2
- Molecular Weight
- 295.3820
- Inchikey
- ORJVQPIHKOARKV-HNNXBMFYSA-N
- Inchi
- InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3/t15-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=CC=C43)OC)OC
- Cas Id
- 5868-18-8
- Ob Score
- 29.2610
- Mol Logp
- 3.4559
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8470
- Polar Surface Area
- 21.7000
- Molecular Volume
- 249.0100
- Alogp
- 3.5670
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dl-Nuciferine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dl-Nuciferine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dl-nuciferine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dl-nuciferine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dl-Nuciferine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
dl-Nuciferine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+-)-1,2-Dimethoxyaporphine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+-)-1,2-Dimethoxyaporphine
Role
alias
Source
TCMBank
Preferred
No
Name
(+-)-1,2-Dimethoxyaporphine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aS)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aS)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl-, (+-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl-, (+-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl-, (+-)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
4H-dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
5868-18-8
Role
alias
Source
TCMBank
Preferred
No
Name
5868-18-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
5868-18-8
Role
alias
Source
HERB_v2
Preferred
No
Name
APORPHINE, 1,2-DIMETHOXY-
Role
alias
Source
TCMBank
Preferred
No
Name
Aprphine, 1,2-dimethoxy-, (+-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Aprphine, 1,2-dimethoxy-, (+-)-
Role
alias
Source
TCMBank
Preferred
No
Name
Aprphine, 1,2-dimethoxy-, (+-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4289859
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4289859
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80129869
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID80129869
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80207378
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80207378
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H
Role
alias
Source
TCMBank
Preferred
No
Name
Nuciferine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
莲子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Nelumbo nucifera Gaertn
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(-)-Nucipherine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-nuciferine
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-1,2-Dimethoxyaporphine
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Dimethoxy-6abeta-aporphine
Role
alias
Source
HERB_v2
Preferred
No
Name
475-83-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Nuciferin
Role
alias
Source
HERB_v2
Preferred
No
Name
Sanjoinine E
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-W26UEB90B7
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Nuciferine
Role
alias
Source
HERB_v2
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.固精缩尿止带药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
secure essence, reduce urination and check vaginal discharge
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
荷叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HE YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hindu Lotus Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl-, (R)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
6a-beta-APORPHINE, 1,2-DIMETHOXY-
Role
alias
Source
TCMBank
Preferred
No
Name
AC1MP6HA
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS189198
Role
alias
Source
TCMBank
Preferred
No
Name
l-5,6-Dimethoxyaporphine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+-)-1,2-Dimethoxyaporphine(6aS)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline(6aS)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl-, (+-)-4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl-, (+-)- (9CI)4H-dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl-5868-18-8APORPHINE, 1,2-DIMETHOXY-Aprphine, 1,2-dimethoxy-, (+-)-CHEMBL4289859DTXCID80129869DTXSID80207378InChI=1/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3HNuciferine莲子Nelumbo nucifera Gaertn(-)-Nucipherine(-)-nuciferine(R)-1,2-Dimethoxyaporphine1,2-Dimethoxy-6abeta-aporphine475-83-2NuciferinSanjoinine EUNII-W26UEB90B7l-Nuciferine14.收涩药(17-17)astringent medicinal3.固精缩尿止带药(6-6)secure essence, reduce urination and check vaginal discharge荷叶HE YEHindu Lotus Leaf4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl-, (R)-4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl-, (R)- (9CI)6a-beta-APORPHINE, 1,2-DIMETHOXY-AC1MP6HAAIDS189198l-5,6-Dimethoxyaporphine
Cross References
Trusted external identifiers retained for this final record.
Cas
5868-18-8475-83-2
Hit
C0586
Herb
HBIN024315HBIN037568HBIN037567
Npass
NPC81733
Tcmid
15847
Tcmsp
MOL001531MOL007213
Sym Map
SMIT03932SMIT01542SMIT08692
Tcm Id
2191
Pub Chem
2215610146
Tcmbank
TCMBANKIN006853TCMBANKIN005043TCMBANKIN053705TCMBANKIN061341
Etcm Ingredient
dl-Nuciferine
Itcmdb Generated
ITX-INGREDIENT-6E01F8279B45ITX-INGREDIENT-F589E8246104ITX-INGREDIENT-E4C63202B84F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.87966
Jx
2.03781
Jy
2.10316
Bic
0.7831
Cic
0.57976
Phi
3.29514
Sic
0.86999
Log D
3.401
Sc 0
22
Sc 1
25
Sc 2
37
Type
Other ingredients
Alog P
3.567
Chi 0
15.2672
Chi 1
10.7407
Chi 2
9.55349
In Ch I
InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3/t15-/m0/s1
Mol Wt
295.3820000000001
Pmi X
224.966
Cas Id
5868-18-8
Energy
38.37
Sc 3 C
9
Sc 3 P
56
Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC
Zagreb
124
37 Flag
37
Chi 3 C
1.36617
Chi 3 P
8.9452
Chi V 0
13.3491
Chi V 1
7.80511
Chi V 2
6.16755
C Count
19
Kappa 1
15.5232
Kappa 2
6.13586
Kappa 3
2.42346
Mol Log P
3.455900000000002
N Count
1
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
88.951
Chi 3 Ch
0
Dipole X
3.52704
Dipole Y
-1.38707
Dipole Z
-0.21545
Iac Mean
1.35767
In Ch Ikey
ORJVQPIHKOARKV-HNNXBMFYSA-N
Is Chiral
0
Ob Score
29.26129.26105629.26105632
Suppress
0
Tcm Name
莲子
Admet Bbb
0.613
Chi V 3 C
0.79477
Chi V 3 P
5.0946
Es Sum D O
0
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
2
Hbd Count
0
Iac Total
58.3801
Jurs Rasa
0.95124
Jurs Rncg
0.24891
Jurs Rncs
2.50695
Jurs Rpcg
0.309
Jurs Rpcs
2.23898
Jurs Rpsa
0.04875
Jurs Sasa
459.568
Jurs Tasa
437.162
Jurs Tpsa
22.4059
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
84.192
Shadow Xz
39.5169
Shadow Yz
36.8156
Shadow Nu
2.70462
Tcm Name2
Nelumbo nucifera Gaertn
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/14.收涩药(17-17)/3.固精缩尿止带药(6-6)/莲子/Nelumbo nucifera Gaertn/Structure/Nuciferine.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.7961
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
11.362
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.947
Kappa 2 Am
5.19776
Kappa 3 Am
1.97005
Num Hdonors
0
Num Chains
3
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
10.847
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
8.475
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
5.68
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.465
Jurs Dpsa 1
-102.593
Jurs Dpsa 3
23.8461
Jurs Fnsa 1
0.61161
Jurs Fnsa 2
-0.85149
Jurs Fnsa 3
-0.03628
Jurs Fpsa 1
0.38838
Jurs Fpsa 2
0.14196
Jurs Fpsa 3
0.01561
Jurs Pnsa 1
281.08
Jurs Pnsa 2
-391.317
Jurs Pnsa 3
-16.6697
Jurs Ppsa 1
178.488
Jurs Ppsa 3
7.1764
Jurs Wnsa 1
129.176
Jurs Wnsa 2
-179.837
Jurs Wnsa 3
-7.66087
Jurs Wpsa 1
82.0274
Jurs Wpsa 3
3.29804
Num Pi Bonds
0
Tcm Name En
Nelumbo nucifera Gaertn
Level1 Name
14.收涩药(17-17)
Level2 Name
3.固精缩尿止带药(6-6)
Admet Psa 2 D
21.212
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
3.23
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.438
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
3.567
Admet Ext Ppb
0.445529
Drug Likeness
0.847
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
3
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
21
Num Ring Bonds
20
Organic Count
22
Rad Of Gyration
2.79797
Shadow Xyfrac
0.60045
Shadow Xzfrac
0.70546
Shadow Yzfrac
0.71014
Strain Energy
32.08
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
295.157
Molecular Sasa
500.591
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3085
Shadow Ylength
11.3916
Shadow Zlength
4.55091
Level1 Name En
astringent medicinal
Level2 Name En
secure essence, reduce urination and check vaginal discharge
Admet Bbb Level
1
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=CC=C43)OC)OC
Molecular Savol
436.842
Molecule Weight
295.41
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
0.629647
Admet Solubility
-5.187
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC
Herb Alias Names
Aprphine, 1,2-dimethoxy-, (+-)-(+-)-1,2-DimethoxyaporphineDTXSID802073785868-18-84H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl-, (+-)-(6aS)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline(6aS)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolineCHEMBL4289859DTXCID80129869
Minimized Energy
6.29
Molecular Weight
295.160
Molecular Volume
249.01
Molecular Weight
295.38
Molecule Formula
C19H21NO2
Num Macro Chains
0
Molecular Formula
C19H21NO2
Molecular Formula
C19H21NO2
Molecular Formula
C19H21NO2
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
23.8379
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.472
Admet Ext Hepatotoxic
-0.933026
Admet Unknown Alog P98
0
Molecular Surface Area
309.07
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
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
21.7
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.047
Admet Ext Ppb Applicability#Md
9.37481
Fda Maximum Daily Dose (Fdamdd)
0.896
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.79457
Admet Ext Ppb Applicability#Mdpvalue
0.98546
Molecular Fractional Polar Surface Area
0.07
Admet Ext Hepatotoxic Applicability#Md
8.84223
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.156052
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.537314
Quantitative Estimate Of Drug Likeness（Qed）
0.847