ITCMDBv1
IngredientID 27727

N-methyl hernangerine

C19H19NO4

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27727
Core Entity Id
34001
Source Entity Count
1
Preferred Name
N-methyl hernangerine
Name En
Pubchem Id
497829
Smiles Canonical
CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=C(C=C5)O)OC)OCO3
Molecular Formula
C19H19NO4
Molecular Weight
325.3640
Inchikey
WOIZHRXESCUSGM-LBPRGKRZSA-N
Inchi
InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(21)18(22-2)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/t12-/m0/s1
Isomeric Smiles
CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)O)OC)OCO3
Cas Id
Ob Score
Mol Logp
2.8816
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
0.8740
Polar Surface Area
51.1600
Molecular Volume
253.1300
Alogp
3.1090

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
N-Methyl hernangerine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-Methylhernangerine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-methyl hernangerine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-methyl hernangerine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
黑壳楠
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI KE NAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Largeleaf Spicebush
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(12S)-18-Methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-17-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12S)-18-Methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-17-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-1,3-Benzodioxolo[6,5,4-de]benzo[g]quinolin-11-ol, 6,7,7a,8-tetrahydro-12-methoxy-7-methyl-, (7aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-1,3-Benzodioxolo[6,5,4-de]benzo[g]quinolin-11-ol, 6,7,7a,8-tetrahydro-12-methoxy-7-methyl-, (7aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Methyl hernangerin
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Methyl hernangerin
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-785147
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-785181
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC785147
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC785181
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC785182
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC785182
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-methylhernangerine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

N-Methylhernangerine黑壳楠HEI KE NANLargeleaf Spicebush(12S)-18-Methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-17-ol5H-1,3-Benzodioxolo[6,5,4-de]benzo[g]quinolin-11-ol, 6,7,7a,8-tetrahydro-12-methoxy-7-methyl-, (7aS)-N-Methyl hernangerinNSC-785147NSC-785181NSC785147NSC785181NSC785182

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN037092
Npass
NPC308691
Tcmid
1447525532
Tcm Id
20422
Pub Chem
497829
Tcmbank
TCMBANKIN048373TCMBANKIN050397
Etcm Ingredient
N-Methyl hernangerine
Itcmdb Generated
ITX-INGREDIENT-475B37161BCFITX-INGREDIENT-FA7A21038AC7

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.93872
Jx
1.84139
Jy
1.92207
Bic
0.7742
Cic
0.64624
Phi
3.10629
Sic
0.85905
Log D
1.596
Sc 0
24
Sc 1
28
Sc 2
43
Alog P
3.109
Chi 0
16.4219
Chi 1
11.6859
Chi 2
10.9237
In Ch I
InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(21)18(22-2)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/t12-/m0/s1
Mol Wt
325.3640000000001
Pmi X
249.598
Energy
58.94
Sc 3 C
11
Sc 3 P
66
Smiles
C1([H])([H])N(C([H])([H])[H])[C@]2([H])c(c(c(OC([H])([H])O3)c3c4[H])c5c(c([H])c([H])c(O[H])c5OC([H])([H])[H])C2([H])[H])c4C1([H])[H]
Zagreb
142
Chi 3 C
1.71298
Chi 3 P
10.2778
Chi V 0
13.757
Chi V 1
8.23528
Chi V 2
6.66074
Kappa 1
16.1939
Kappa 2
6.02055
Kappa 3
2.33333
Mol Log P
2.881600000000001
Sc 3 Ch
0
Alog P Mr
89.949
Chi 3 Ch
0
Dipole X
-1.05782
Dipole Y
-3.28996
Dipole Z
0.09303
Iac Mean
1.48623
In Ch Ikey
WOIZHRXESCUSGM-LBPRGKRZSA-N
Is Chiral
0
Tcm Name
黑壳楠
Admet Bbb
0.001
Chi V 3 C
0.90069
Chi V 3 P
5.47888
Es Sum D O
0
Es Sum T N
0
E Adj Equ
391.21
E Adj Mag
552.659
Hba Count
3
Hbd Count
1
Iac Total
63.9081
Jurs Rasa
0.8314
Jurs Rncg
0.19166
Jurs Rncs
7.31101
Jurs Rpcg
0.21792
Jurs Rpcs
9.57961
Jurs Rpsa
0.16859
Jurs Sasa
459.578
Jurs Tasa
382.094
Jurs Tpsa
77.4834
Num Atoms
24
Num Bonds
28
Num Rings
5
Shadow Xy
87.1425
Shadow Xz
39.7073
Shadow Yz
34.3145
Shadow Nu
2.57263
Tcm Name2
HEI KE NAN
V Adj Equ
265.034
V Adj Mag
325.212
Mol2 Path
/TCM_database/2007_3d_all/14483.mol2
Reference
1508, 1521, 4224
Chi V 3 Ch
0
Dipole Mag
3.45708
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
10.291
Es Sum Ss O
17.048
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5719
Kappa 2 Am
5.11608
Kappa 3 Am
1.90991
Num Hdonors
1
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
5.835
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
8.01
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
3.768
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.399
Jurs Dpsa 1
-118.543
Jurs Dpsa 3
43.8332
Jurs Fnsa 1
0.62896
Jurs Fnsa 2
-1.17528
Jurs Fnsa 3
-0.06776
Jurs Fpsa 1
0.37103
Jurs Fpsa 2
0.27005
Jurs Fpsa 3
0.02761
Jurs Pnsa 1
289.06
Jurs Pnsa 2
-540.129
Jurs Pnsa 3
-31.1405
Jurs Ppsa 1
170.518
Jurs Ppsa 3
12.6927
Jurs Wnsa 1
132.846
Jurs Wnsa 2
-248.232
Jurs Wnsa 3
-14.3115
Jurs Wpsa 1
78.3661
Jurs Wpsa 3
5.83329
Num Pi Bonds
0
Tcm Name En
Largeleaf Spicebush
Admet Psa 2 D
50.958
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.16
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.319
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
3.109
Admet Ext Ppb
-2.12825
Drug Likeness
0.874
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
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
5
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
24
Organic Count
24
Rad Of Gyration
2.88247
Shadow Xyfrac
0.70712
Shadow Xzfrac
0.70628
Shadow Yzfrac
0.71634
Strain Energy
38.58
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
325.131
Molecular Sasa
507.525
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0264
Shadow Ylength
10.2471
Shadow Zlength
4.67472
Admet Bbb Level
1
Isomeric Smiles
CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)O)OC)OCO3
Molecular Savol
445.525
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.66223
Admet Solubility
-4.821
Canonical Smiles
CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=C(C=C5)O)OC)OCO3
Herb Alias Names
N-Methyl hernangerin(12S)-18-Methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-17-olNSC785147NSC785181NSC785182NSC-785147NSC-785181NSC-7851825H-1,3-Benzodioxolo[6,5,4-de]benzo[g]quinolin-11-ol, 6,7,7a,8-tetrahydro-12-methoxy-7-methyl-, (7aS)-
Minimized Energy
20.36
Molecular Weight
325.130
Molecular Volume
253.13
Molecular Weight
325.358
Num Macro Chains
0
Molecular Formula
C19H19NO4
Molecular Formula
C19H19NO4
Molecular Formula
C19H19NO4
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
65.3701
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.011
Admet Ext Hepatotoxic
1.25004
Admet Unknown Alog P98
0
Molecular Surface Area
310.64
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
5
Molecular Polar Surface Area
51.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.128
Admet Ext Ppb Applicability#Md
9.38219
Fda Maximum Daily Dose (Fdamdd)
0.946
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.426
Admet Ext Ppb Applicability#Mdpvalue
0.985069
Molecular Fractional Polar Surface Area
0.164
Admet Ext Hepatotoxic Applicability#Md
9.06747
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00115
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.423237
Quantitative Estimate Of Drug Likeness（Qed）
0.874