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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27099
- Core Entity Id
- 33307
- Source Entity Count
- 1
- Preferred Name
- Nantenin
- Name En
- Pubchem Id
- 197001
- Smiles Canonical
- CN1CCC2=CC(=C(C3=C2C1CC4=CC5=C(C=C43)OCO5)OC)OC
- Molecular Formula
- C20H21NO4
- Molecular Weight
- 339.3910
- Inchikey
- WSVWKHTVFGTTKJ-AWEZNQCLSA-N
- Inchi
- InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC5=C(C=C43)OCO5)OC)OC
- Cas Id
- 242895
- Ob Score
- 25.4880
- Mol Logp
- 3.1846
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8400
- Polar Surface Area
- 40.1600
- Molecular Volume
- 270.6200
- Alogp
- 3.3350
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nantenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nantenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nantenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nantenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nantenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-Domestine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[de][1,3]benzodioxolo[5,6-g]quinoline
Role
alias
Source
TCMBank
Preferred
No
Name
2565-01-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2565-01-7
Role
alias
Source
TCMBank
Preferred
No
Name
2565-01-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-benzo[de][1,3]benzodioxolo[5,6-g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
6a-alpha-Aporphine, 1,2-dimethoxy-9,10-(methylenedioxy)-
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3807
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL179440
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL179440
Role
alias
Source
itcmdb_public
Preferred
No
Name
Domesticine, O-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Domesticine, O-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Domesticine, O-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Domestine
Role
alias
Source
TCMBank
Preferred
No
Name
Domestine
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H
Role
alias
Source
TCMBank
Preferred
No
Name
Nantenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nantenine
Role
alias
Source
HERB_v2
Preferred
No
Name
Nantenine
Role
alias
Source
TCMBank
Preferred
No
Name
O-Methyldomesticine
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Methyldomesticine
Role
alias
Source
itcmdb_public
Preferred
No
Name
XE0AU8C122
Role
alias
Source
HERB_v2
Preferred
No
Name
XE0AU8C122
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Methyldomesticine
Role
alias
Source
TCMBank
Preferred
No
Name
O-Methyl Domesticine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
O-Methyl domesticine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
南天竹梗;吴茱萸;南天竹子;南天竹根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NAN TIAN ZHU GENG;WU ZHU YU;NAN TIAN ZHU ZI;NAN TIAN ZHU GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Nandina Stem;Medicinal Evodia;Common Nandina;Common Nandina Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Domestine1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[de][1,3]benzodioxolo[5,6-g]quinoline2565-01-74H-benzo[de][1,3]benzodioxolo[5,6-g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl-6a-alpha-Aporphine, 1,2-dimethoxy-9,10-(methylenedioxy)-CCRIS 3807CHEMBL179440Domesticine, O-methyl-DomestineInChI=1/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3HNantenineO-MethyldomesticineXE0AU8C122O-Methyl Domesticine南天竹梗;吴茱萸;南天竹子;南天竹根NAN TIAN ZHU GENG;WU ZHU YU;NAN TIAN ZHU ZI;NAN TIAN ZHU GENCommon Nandina Stem;Medicinal Evodia;Common Nandina;Common Nandina Root
Cross References
Trusted external identifiers retained for this final record.
Cas
2565-01-7
Herb
HBIN036297HBIN036298HBIN038110
Npass
NPC302527
Tcmid
1432532820
Tcmsp
MOL003939
Sym Map
SMIT05939SMIT16598
Pub Chem
197001
Tcmbank
TCMBANKIN061342TCMBANKIN051400
Etcm Ingredient
Nantenin
Itcmdb Generated
ITX-INGREDIENT-746A3FB00FE8ITX-INGREDIENT-CD5EBE983197
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.63908
Jx
1.78442
Jy
1.86672
Bic
0.70947
Cic
1.00477
Phi
3.48455
Sic
0.78363
Log D
1.943
Sc 0
25
Sc 1
29
Sc 2
44
Type
Other ingredients
Alog P
3.335
Chi 0
17.129
Chi 1
12.207
Chi 2
11.1915
In Ch I
InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1
Mol Wt
339.3910000000001
Pmi X
243.595
Cas Id
242895
Energy
57.15
Sc 3 C
11
Sc 3 P
67
Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC5=C(C=C43)OCO5)OC)OC
Zagreb
146
Chi 3 C
1.6995
Chi 3 P
10.5797
Chi V 0
14.718
Chi V 1
8.61806
Chi V 2
6.87302
Kappa 1
17.1225
Kappa 2
6.55785
Kappa 3
2.58765
Mol Log P
3.184600000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
94.718
Chi 3 Ch
0
Dipole X
0.81769
Dipole Y
-3.77852
Dipole Z
-0.4067
Iac Mean
1.46536
In Ch Ikey
WSVWKHTVFGTTKJ-AWEZNQCLSA-N
Is Chiral
0
Ob Score
25.48825.4882489325.488249
Suppress
0
Tcm Name
南天竹梗;吴茱萸;南天竹子;南天竹根
Admet Bbb
0.259
Chi V 3 C
0.91263
Chi V 3 P
5.67565
Es Sum D O
0
Es Sum T N
0
E Adj Equ
406.645
E Adj Mag
568.43
Hba Count
4
Hbd Count
0
Iac Total
67.4066
Jurs Rasa
0.85778
Jurs Rncg
0.18953
Jurs Rncs
1.90897
Jurs Rpcg
0.21375
Jurs Rpcs
10.4802
Jurs Rpsa
0.14221
Jurs Sasa
498.096
Jurs Tasa
427.26
Jurs Tpsa
70.8359
Num Atoms
25
Num Bonds
29
Num Rings
5
Shadow Xy
92.9403
Shadow Xz
43.6465
Shadow Yz
38.4418
Shadow Nu
2.91376
Tcm Name2
NAN TIAN ZHU GENG;WU ZHU YU;NAN TIAN ZHU ZI;NAN TIAN ZHU GEN
V Adj Equ
278.592
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/5616.mol2
Reference
6, 1521, 2780
Chi V 3 Ch
0
Dipole Mag
3.88731
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
22.665
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.4914
Kappa 2 Am
5.62336
Kappa 3 Am
2.14056
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
6.372
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
9.565
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
5.613
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.435
Jurs Dpsa 1
-15.0434
Jurs Dpsa 3
42.4476
Jurs Fnsa 1
0.5151
Jurs Fnsa 2
-0.94176
Jurs Fnsa 3
-0.05209
Jurs Fpsa 1
0.48489
Jurs Fpsa 2
0.35976
Jurs Fpsa 3
0.03313
Jurs Pnsa 1
256.57
Jurs Pnsa 2
-469.085
Jurs Pnsa 3
-25.9444
Jurs Ppsa 1
241.526
Jurs Ppsa 3
16.5032
Jurs Wnsa 1
127.796
Jurs Wnsa 2
-233.649
Jurs Wnsa 3
-12.9228
Jurs Wpsa 1
120.303
Jurs Wpsa 3
8.22018
Num Pi Bonds
0
Tcm Name En
Common Nandina Stem;Medicinal Evodia;Common Nandina;Common Nandina Root
Admet Psa 2 D
39.072
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.328
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.353
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
3.335
Admet Ext Ppb
1.77495
Drug Likeness
0.84
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
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
5
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
24
Organic Count
25
Rad Of Gyration
3.51849
Shadow Xyfrac
0.57794
Shadow Xzfrac
0.70465
Shadow Yzfrac
0.69652
Strain Energy
40.59
Es Count Ss Ch2
4
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
339.147
Molecular Sasa
534.075
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4343
Shadow Ylength
11.9703
Shadow Zlength
4.61061
Admet Bbb Level
1
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC5=C(C=C43)OCO5)OC)OC
Molecular Savol
467.211
Molecule Weight
339.42
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.953132
Admet Solubility
-5.294
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC5=C(C=C43)OCO5)OC)OC
Herb Alias Names
NantenineO-Methyldomesticine2565-01-7DomestineDomesticine, O-methyl-(+)-Domestine(+)-NantenineCHEMBL179440XE0AU8C122
Minimized Energy
16.56
Molecular Weight
339.150
Molecular Volume
270.62
Molecular Weight
339.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H21NO4
Molecular Formula
C20H21NO4
Molecular Formula
C20H21NO4
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
35.8993
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.784
Admet Ext Hepatotoxic
2.38745
Admet Unknown Alog P98
0
Molecular Surface Area
334.74
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
5
Molecular Polar Surface Area
40.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.067
Admet Ext Ppb Applicability#Md
9.21137
Fda Maximum Daily Dose (Fdamdd)
0.911
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.1377
Admet Ext Ppb Applicability#Mdpvalue
0.992148
Molecular Fractional Polar Surface Area
0.119
Admet Ext Hepatotoxic Applicability#Md
8.67211
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.095322
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.623038
Quantitative Estimate Of Drug Likeness（Qed）
0.840