ITCMDBv1
IngredientID 27733

N-methyllaurotetanine

C20H23NO4

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Herb: 5Ingredient: 1Target: 22Links: 29
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27733
Core Entity Id
34008
Source Entity Count
1
Preferred Name
N-methyllaurotetanine
Name En
Pubchem Id
16573
Smiles Canonical
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OC
Molecular Formula
C20H23NO4
Molecular Weight
341.4070
Inchikey
ZFLRVRLYWHNAEC-AWEZNQCLSA-N
Inchi
InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OC
Cas Id
Ob Score
41.6188
Mol Logp
3.1701
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
3
Drug Likeness
0.9290
Polar Surface Area
51.1600
Molecular Volume
283.6600
Alogp
3.3080

Names

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

Name
(+)-N-Methyl Laurotetanine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-N-Methyl Laurotetanine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-N-Methyl laurotetanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-n-methyl laurotetanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-n-methyl laurotetanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-n-methyl laurotetanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
乌药;延胡索(元胡);延胡索
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAN HU SUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
WU YAO;Yanhusuo
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-N-Methyllaurotetanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-N-Methyllaurotetanine
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,10-Trimethoxy-6a-.alpha.-aporphin-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,10-Trimethoxy-6a-.alpha.-aporphin-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
11558LRZ50
Role
alias
Source
HERB_v2
Preferred
No
Name
11558LRZ50
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-O-METHYLBOLDINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-O-METHYLBOLDINE
Role
alias
Source
HERB_v2
Preferred
No
Name
2169-44-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2169-44-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6a-.alpha.-Aporphin-9-ol, 1,2,10-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
6a-.alpha.-Aporphin-9-ol, 1,2,10-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
B0005-189367
Role
alias
Source
itcmdb_public
Preferred
No
Name
B0005-189367
Role
alias
Source
HERB_v2
Preferred
No
Name
Boldine 2-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Boldine 2-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4060658
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4060658
Role
alias
Source
HERB_v2
Preferred
No
Name
Lauroscholtzine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lauroscholtzine
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 247506
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 247506
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 247564
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 247564
Role
alias
Source
HERB_v2
Preferred
No
Name
Rogersine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rogersine
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4854015
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4854015
Role
alias
Source
HERB_v2
Preferred
No
Name
ZFLRVRLYWHNAEC-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZFLRVRLYWHNAEC-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
n-methyllaurotetanine
Role
alias
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-N-Methyl Laurotetanine乌药;延胡索(元胡);延胡索YAN HU SUOWU YAO;Yanhusuo(+)-N-Methyllaurotetanine1,2,10-Trimethoxy-6a-.alpha.-aporphin-9-ol11558LRZ502-O-METHYLBOLDINE2169-44-06a-.alpha.-Aporphin-9-ol, 1,2,10-trimethoxy-B0005-189367Boldine 2-methyl etherCHEMBL4060658LauroscholtzineNSC 247506NSC 247564RogersineSCHEMBL4854015ZFLRVRLYWHNAEC-UHFFFAOYSA-N5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
2169-44-0
Herb
HBIN037099HBIN037100
Npass
NPC136508NPC66396
Tcmid
1454232761
Tcmsp
MOL004220
Sym Map
SMIT06178SMIT16658
Tcm Id
2042320424
Pub Chem
16573631015
Tcmbank
TCMBANKIN021811TCMBANKIN032944TCMBANKIN057648
Etcm Ingredient
(+)-N-Methyl laurotetanine(+)-N-methyllaurotetanine
Itcmdb Generated
ITX-INGREDIENT-27C16CAA3647ITX-INGREDIENT-B0941ADDE853ITX-INGREDIENT-BABFBBD17C44

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.75327
Jx
2.01405
Jy
2.10042
Bic
0.73774
Cic
0.89058
Phi
4.13776
Sic
0.80822
Log D
3.038
Sc 0
25
Sc 1
28
Sc 2
42
Type
Other ingredients
Alog P
3.308
Chi 0
17.7148
Chi 1
12.0832
Chi 2
10.886
In Ch I
InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1
Mol Wt
341.4070000000001
Pmi X
266.474
Energy
39.19
Sc 3 C
11
Sc 3 P
63
Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OCc1(OC([H])([H])[H])c([H])c(c2c(c(c([H])c(OC([H])([H])[H])c2OC([H])([H])[H])C([H])([H])C([H])([H])N3C([H])([H])[H])[C@]3([H])C4([H])[H])c4c([H])c1O[H]
Zagreb
140
37 Flag
37
Chi 3 C
1.76854
Chi 3 P
10.1614
Chi V 0
15.0499
Chi V 1
8.46844
Chi V 2
6.6916
C Count
20
Kappa 1
18.3673
Kappa 2
7.19727
Kappa 3
2.92668
Mol Log P
3.170100000000002
N Count
1
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
97.109
Chi 3 Ch
0
Dipole X
0.78309
Dipole Y
-3.10049
Dipole Z
-0.33197
Iac Mean
1.44995
In Ch Ikey
ZFLRVRLYWHNAEC-AWEZNQCLSA-NZFLRVRLYWHNAEC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
41.6188427441.61884341.619
Suppress
0
Tcm Name
乌药;延胡索(元胡);延胡索
Admet Bbb
0.062
Chi V 3 C
0.91825
Chi V 3 P
5.48193
Es Sum D O
0
Es Sum T N
0
E Adj Equ
385.13
E Adj Mag
536.955
Hba Count
3
Hbd Count
1
Iac Total
69.5977
Jurs Rasa
0.82634
Jurs Rncg
0.18833
Jurs Rncs
9.08064
Jurs Rpcg
0.18366
Jurs Rpcs
1.41954
Jurs Rpsa
0.17365
Jurs Sasa
505.359
Jurs Tasa
417.599
Jurs Tpsa
87.7606
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
95.6039
Shadow Xz
41.4428
Shadow Yz
39.7346
Shadow Nu
2.71657
Tcm Name2
YAN HU SUO
V Adj Equ
271.958
V Adj Mag
325.212
Mol2 Path
/TCM_database/5.理气药(22-22)/乌药/structure/(+)-N-methyllaurotetanine.mol2
Chi V 3 Ch
0
Dipole Mag
3.21503
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
10.24
Es Sum Ss O
16.704
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.6947
Kappa 2 Am
6.19623
Kappa 3 Am
2.42932
Num Hdonors
1
Num Chains
5
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
5.838
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
7.975
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
7.069
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.376
Jurs Dpsa 1
-24.7223
Jurs Dpsa 3
44.5688
Jurs Fnsa 1
0.52446
Jurs Fnsa 2
-0.99738
Jurs Fnsa 3
-0.06678
Jurs Fpsa 1
0.47553
Jurs Fpsa 2
0.29245
Jurs Fpsa 3
0.02142
Jurs Pnsa 1
265.041
Jurs Pnsa 2
-504.031
Jurs Pnsa 3
-33.7429
Jurs Ppsa 1
240.319
Jurs Ppsa 3
10.8259
Jurs Wnsa 1
133.941
Jurs Wnsa 2
-254.717
Jurs Wnsa 3
-17.0523
Jurs Wpsa 1
121.447
Jurs Wpsa 3
5.47098
Num Pi Bonds
0
Tcm Name En
WU YAO;Yanhusuo
Level1 Name
5.理气药(22-22)
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
2.85
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.276
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
3.308
Admet Ext Ppb
-2.90425
Drug Likeness
0.929
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
4
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
23
Num Ring Bonds
20
Organic Count
25
Rad Of Gyration
2.8434
Shadow Xyfrac
0.63597
Shadow Xzfrac
0.71693
Shadow Yzfrac
0.71805
Strain Energy
33.73
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
341.163
Molecular Sasa
546.412
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.5313
Shadow Ylength
11.996
Shadow Zlength
4.6129
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OCCN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)OC
Molecular Savol
476.793
Molecule Weight
341.44
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.32449
Admet Solubility
-4.674
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OC
Herb Alias Names
1,2,10-Trimethoxy-6a-.alpha.-aporphin-9-olN-MethyllaurotetanineNSC 247506NSC 247564SCHEMBL4854015CHEMBL4060658ZFLRVRLYWHNAEC-UHFFFAOYSA-N6a-.alpha.-Aporphin-9-ol, 1,2,10-trimethoxy-B0005-189367
Minimized Energy
5.46
Molecular Weight
341.160
Molecular Volume
283.66
Molecular Weight
341.4341.4 g/mol341.401
Num Macro Chains
0
Molecular Formula
C20H23NO4
Molecular Formula
C20H23NO4
Molecular Formula
C20H23NO4
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
65.3701
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.888
Admet Ext Hepatotoxic
0.710526
Admet Unknown Alog P98
0
Molecular Surface Area
355.76
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
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
51.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.119
Admet Ext Ppb Applicability#Md
9.84581
Fda Maximum Daily Dose (Fdamdd)
0.9100.954
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.93684
Admet Ext Ppb Applicability#Mdpvalue
0.935906
Molecular Fractional Polar Surface Area
0.143
Admet Ext Hepatotoxic Applicability#Md
9.73123
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.128051
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.154635
Quantitative Estimate Of Drug Likeness（Qed）
0.929