ITCMDBv1
IngredientID 31952

(r)-n-methylcoclaurine

C18H21NO3

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Herb: 8Ingredient: 1Target: 16Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31952
Core Entity Id
38706
Source Entity Count
1
Preferred Name
(r)-n-methylcoclaurine
Name En
Pubchem Id
440595
Smiles Canonical
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC
Molecular Formula
C18H21NO3
Molecular Weight
299.3700
Inchikey
BOKVLBSSPUTWLV-MRXNPFEDSA-N
Inchi
InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m1/s1
Isomeric Smiles
CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)O)OC
Cas Id
5096-70-8
Ob Score
3.3480
Mol Logp
2.8781
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
3
Drug Likeness
0.9150
Polar Surface Area
52.9300
Molecular Volume
251.0700
Alogp
3.4110

Names

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

Name
(R)-N-Methylcoclaurine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(R)-N-Methylcoclaurine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(R)-N-Methylcoclaurine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(r)-n-methylcoclaurine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(r)-n-methylcoclaurine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-1(R)-N-Methylcoclaurine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-1(R)-N-Methylcoclaurine
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-1(R)-N-Methylcoclaurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-N-methylcoclaurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol
Role
alias
Source
HERB_v2
Preferred
No
Name
1betaH-Coclaurine, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1betaH-Coclaurine, 2-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
1betaH-Coclaurine, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5096-70-8
Role
alias
Source
HERB_v2
Preferred
No
Name
5096-70-8
Role
alias
Source
TCMBank
Preferred
No
Name
5096-70-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-6-methoxy-2-methyl-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-6-methoxy-2-methyl-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-6-methoxy-2-methyl-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Isoquinolinol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-, (1R)-
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-226940
Role
alias
Source
TCMBank
Preferred
No
Name
C05243
Role
alias
Source
HERB_v2
Preferred
No
Name
C05243
Role
alias
Source
TCMBank
Preferred
No
Name
C05243
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Methylcoclaurine
Role
alias
Source
HERB_v2
Preferred
No
Name
d-n-methyl coclaurine
Role
alias
Source
TCMBank
Preferred
No
Name
D-N-Methyl Coclaurine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
D-N-Methyl coclaurine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
衡州乌药;荷叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HENG ZHOU WU YAO;HE YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Laurelleaf Snailseed;Hindu Lotus Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-1(R)-N-methylcoclaurine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
莲子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Nelumbo nucifera Gaertn
Role
TCM_name2
Source
TCMBank
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

Aliases

Additional names normalized into the restored final schema.

(-)-1(R)-N-Methylcoclaurine(-)-N-methylcoclaurine(1R)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol(R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol1betaH-Coclaurine, 2-methyl-5096-70-87-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-6-methoxy-2-methyl-, (R)-7-Isoquinolinol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-, (1R)-AIDS-226940C05243N-Methylcoclaurined-n-methyl coclaurine衡州乌药;荷叶HENG ZHOU WU YAO;HE YELaurelleaf Snailseed;Hindu Lotus Leaf莲子Nelumbo nucifera Gaertn14.收涩药(17-17)astringent medicinal3.固精缩尿止带药(6-6)secure essence, reduce urination and check vaginal discharge

Cross References

Trusted external identifiers retained for this final record.

Cas
5096-70-8
Herb
HBIN024344HBIN042346
Npass
NPC37439
Tcmid
14240
Tcmsp
MOL002562
Sym Map
SMIT04780SMIT16566
Pub Chem
440595
Tcmbank
TCMBANKIN061326TCMBANKIN052496TCMBANKIN024452
Etcm Ingredient
(R)-N-Methylcoclaurine(-)-1(R)-N-methylcoclaurine
Itcmdb Generated
ITX-INGREDIENT-8D3EEDE3B96AITX-INGREDIENT-D0E344DAA151ITX-INGREDIENT-2CC1173DC7BCITX-INGREDIENT-AB7CE9CA848E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.82306
Jx
1.89707
Jy
1.96064
Bic
0.77912
Cic
0.63636
Phi
4.26797
Sic
0.85729
Log D
3.373
Sc 0
22
Sc 1
24
Sc 2
34
Type
Other ingredients
Alog P
3.411
Chi 0
15.6899
Chi 1
10.5797
Chi 2
9.62103
In Ch I
InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m1/s1
Mol Wt
299.37
Pmi X
107.364
Cas Id
5096-70-8
Energy
38.25
Sc 3 C
8
Sc 3 P
45
Smiles
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC
Zagreb
116
37 Flag
37
Chi 3 C
1.5697
Chi 3 P
8.19863
Chi V 0
12.9127
Chi V 1
7.46132
Chi V 2
5.83984
C Count
18
Kappa 1
16.8438
Kappa 2
7.26643
Kappa 3
3.75308
Mol Log P
2.878100000000003
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
86.798
Chi 3 Ch
0
Dipole X
-2.94399
Dipole Y
3.75054
Dipole Z
-0.30182
Iac Mean
1.42505
In Ch Ikey
BOKVLBSSPUTWLV-MRXNPFEDSA-N
Is Chiral
0
Ob Score
3.3483.3480813.348081337
Suppress
0
Tcm Name
衡州乌药;荷叶
Admet Bbb
0.047
Chi V 3 C
0.77511
Chi V 3 P
4.431
Es Sum D O
0
Es Sum T N
0
E Adj Equ
301.678
E Adj Mag
413.947
Hba Count
1
Hbd Count
2
Iac Total
61.2772
Jurs Rasa
0.74521
Jurs Rncg
0.20799
Jurs Rncs
10.7416
Jurs Rpcg
0.28964
Jurs Rpcs
2.02877
Jurs Rpsa
0.25478
Jurs Sasa
483.234
Jurs Tasa
360.116
Jurs Tpsa
123.119
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
83.4886
Shadow Xz
56.3503
Shadow Yz
31.3783
Shadow Nu
3.08721
Tcm Name2
HENG ZHOU WU YAO;HE YE
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/5563.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.77752
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
19.505
Es Sum Ss O
5.213
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.1863
Kappa 2 Am
6.1829
Kappa 3 Am
3.08263
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
11.09
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.553
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
3.68
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.306
Jurs Dpsa 1
-248.954
Jurs Dpsa 3
55.4074
Jurs Fnsa 1
0.75759
Jurs Fnsa 2
-1.31452
Jurs Fnsa 3
-0.10449
Jurs Fpsa 1
0.2424
Jurs Fpsa 2
0.0877
Jurs Fpsa 3
0.01017
Jurs Pnsa 1
366.094
Jurs Pnsa 2
-635.221
Jurs Pnsa 3
-50.4911
Jurs Ppsa 1
117.14
Jurs Ppsa 3
4.91637
Jurs Wnsa 1
176.909
Jurs Wnsa 2
-306.96
Jurs Wnsa 3
-24.399
Jurs Wpsa 1
56.6062
Jurs Wpsa 3
2.37576
Num Pi Bonds
0
Tcm Name En
Laurelleaf Snailseed;Hindu Lotus Leaf
Level1 Name
14.收涩药(17-17)
Level2 Name
3.固精缩尿止带药(6-6)
Admet Psa 2 D
53.913
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.771
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.212
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
3.411
Admet Ext Ppb
-6.71867
Drug Likeness
0.915
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
4
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.1219
Shadow Xyfrac
0.57669
Shadow Xzfrac
0.6626
Shadow Yzfrac
0.66913
Strain Energy
35.74
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
299.152
Molecular Sasa
508.352
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.2034
Shadow Ylength
8.93463
Shadow Zlength
5.24854
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(C=C2[C@H]1CC3=CC=C(C=C3)O)O)OC
Molecular Savol
444.242
Molecule Weight
299.4
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.09837
Admet Solubility
-3.843
Canonical Smiles
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC
Herb Alias Names
5096-70-8N-Methylcoclaurine(-)-N-methylcoclaurine1betaH-Coclaurine, 2-methyl-(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol(-)-1(R)-N-MethylcoclaurineC052437-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-6-methoxy-2-methyl-, (R)-(R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol
Minimized Energy
2.51
Molecular Weight
299.150
Molecular Volume
251.07
Molecular Weight
299.36
Num Macro Chains
0
Molecular Formula
C18H21NO3
Molecular Formula
C18H21NO3
Molecular Formula
C18H21NO3
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
88.8103
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.501
Admet Ext Hepatotoxic
-1.7473
Admet Unknown Alog P98
0
Molecular Surface Area
315.22
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
52.93
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.174
Admet Ext Ppb Applicability#Md
9.32103
Fda Maximum Daily Dose (Fdamdd)
0.912
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.8126
Admet Ext Ppb Applicability#Mdpvalue
0.988057
Molecular Fractional Polar Surface Area
0.167
Admet Ext Hepatotoxic Applicability#Md
9.06401
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004397
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.424952
Quantitative Estimate Of Drug Likeness（Qed）
0.915