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Herb: 3Ingredient: 1Target: 15Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17476
- Core Entity Id
- 22593
- Source Entity Count
- 1
- Preferred Name
- Dl-laudanine
- Name En
- Pubchem Id
- 92732
- Smiles Canonical
- COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C)cc1O
- Molecular Formula
- C20H25NO4
- Molecular Weight
- 343.4230
- Inchikey
- MPYHGNAJOKCMAQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3
- Isomeric Smiles
- CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC)OC
- Cas Id
- 301-21-3
- Ob Score
- 69.0939
- Mol Logp
- 3.1897
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.9040
- Polar Surface Area
- 51.1600
- Molecular Volume
- 299.4300
- Alogp
- 3.6200
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
DL-Laudanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dl-Laudanine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dl-laudanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dl-laudanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dl-Laudanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
粗果唐松草; 罂粟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CU GUO TANG SONG CAO; YING SU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Purple Meadowrue ; Opium Poppy
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
85-64-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
85-64-3
Role
alias
Source
HERB_v2
Preferred
No
Name
994445H0VB
Role
alias
Source
HERB_v2
Preferred
No
Name
994445H0VB
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:76103
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:76103
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-laudanosoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-laudanosoline
Role
alias
Source
HERB_v2
Preferred
No
Name
Laudanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Laudanin
Role
alias
Source
HERB_v2
Preferred
No
Name
Laudanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Laudanine
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-laudanidine
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-laudanidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
rac-laudanosoline
Role
alias
Source
HERB_v2
Preferred
No
Name
rac-laudanosoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Laudanidine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
鸦片
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YA PIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Opium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Laudanidine
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-Laudanidine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Laudanine
Role
alias
Source
SymMap_v2
Preferred
No
Name
1
Role
alias
Source
SymMap_v2
Preferred
No
Name
1alphaH-Laudanidine
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Methoxy-5-[[(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methylisoquinolin)-1alpha-yl]methyl]phenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Methoxy-5-[[(1S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-phenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
301-21-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3122-95-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
347215J9V9
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-[((1S)-6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1LGHFV
Role
alias
Source
SymMap_v2
Preferred
No
Name
AH-Laudanidine
Role
alias
Source
SymMap_v2
Preferred
No
Name
B04I522B9Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
C20712
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:76101
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL251625
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID10356308
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-(+)-Laudanidine
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-Laudanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Laudanine, (+)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Laudanine, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
MPYHGNAJOKCMAQ-INIZCTEOSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
Phenol, 2-methoxy-5-(((1S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Phenol, 2-methoxy-5-[(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl]-, (S)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL15696580
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tritopin
Role
alias
Source
HERB_v2
Preferred
No
Name
Tritopine
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-347215J9V9
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-994445H0VB component MPYHGNAJOKCMAQ-INIZCTEOSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-B04I522B9Q
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC338225
Role
alias
Source
SymMap_v2
Preferred
No
Name
laudanine
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
粗果唐松草; 罂粟CU GUO TANG SONG CAO; YING SUPurple Meadowrue ; Opium Poppy5-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol85-64-3994445H0VBCHEBI:76103DL-laudanosolineLaudaninLaudaninedl-laudanidinerac-laudanosolineLaudanidine鸦片YA PIANOpium(+)-Laudanidine(-)-Laudanidine(S)-Laudanine11alphaH-Laudanidine2-Methoxy-5-[[(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methylisoquinolin)-1alpha-yl]methyl]phenol2-Methoxy-5-[[(1S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-phenol301-21-33122-95-0347215J9V95-[((1S)-6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenolAC1LGHFVAH-LaudanidineB04I522B9QC20712CHEBI:76101CHEMBL251625DTXSID10356308L-(+)-LaudanidineL-LaudanineLaudanine, (+)-Laudanine, (-)-MPYHGNAJOKCMAQ-INIZCTEOSA-NPhenol, 2-methoxy-5-(((1S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-Phenol, 2-methoxy-5-[(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl]-, (S)-SCHEMBL15696580TritopinTritopineUNII-347215J9V9UNII-994445H0VB component MPYHGNAJOKCMAQ-INIZCTEOSA-NUNII-B04I522B9QZINC338225
Cross References
Trusted external identifiers retained for this final record.
Cas
301-21-385-64-3
Herb
HBIN024313HBIN032744HBIN032745
Npass
NPC135538NPC230831
Tcmid
125563141912557
Tcmsp
MOL005223
Sym Map
SMIT07013SMIT16254
Tcm Id
30563057
Pub Chem
92732442304
Tcmbank
TCMBANKIN056341TCMBANKIN053863TCMBANKIN018069TCMBANKIN061325
Etcm Ingredient
DL-Laudanine
Itcmdb Generated
ITX-INGREDIENT-A4E1D072AD64ITX-INGREDIENT-B27A6EB5F210ITX-INGREDIENT-7175AE011CBA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.67327
Jx
1.89048
Jy
1.97583
Bic
0.72818
Cic
0.97058
Phi
5.51384
Sic
0.79099
Log D
3.598
Sc 0
25
Sc 1
27
Sc 2
38
Type
Other ingredients
Alog P
3.62
Chi 0
17.9743
Chi 1
12.0664
Chi 2
10.5109
In Ch I
InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3
Mol Wt
343.4230000000001
Pmi X
151.449
Cas Id
301-21-385-64-3
Energy
42.93
Sc 3 C
9
Sc 3 P
52
Smiles
c1(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])N(C([H])([H])[H])[C@]2([H])C([H])([H])c3c([H])c([H])c(OC([H])([H])[H])c(O[H])c3[H])c2c1[H]
Zagreb
130
Chi 3 C
1.61436
Chi 3 P
9.36041
Chi V 0
15.2046
Chi V 1
8.37912
Chi V 2
6.36273
Kappa 1
19.7531
Kappa 2
8.79224
Kappa 3
4.29585
Mol Log P
3.189700000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
98.031
Chi 3 Ch
0
Dipole X
2.6467
Dipole Y
-0.44829
Dipole Z
0.0298
Iac Mean
1.43315
In Ch Ikey
MPYHGNAJOKCMAQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
69.093946669.094
Suppress
0
Tcm Name
粗果唐松草; 罂粟
Admet Bbb
0.159
Chi V 3 C
0.81843
Chi V 3 P
4.94261
Es Sum D O
0
Es Sum T N
0
E Adj Equ
351.62
E Adj Mag
474.842
Hba Count
3
Hbd Count
1
Iac Total
71.6578
Jurs Rasa
0.80628
Jurs Rncg
0.17915
Jurs Rncs
8.21579
Jurs Rpcg
0.17958
Jurs Rpcs
1.3012
Jurs Rpsa
0.19371
Jurs Sasa
548.183
Jurs Tasa
441.993
Jurs Tpsa
106.19
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
98.0772
Shadow Xz
57.7663
Shadow Yz
34.6916
Shadow Nu
3.35211
Tcm Name2
CU GUO TANG SONG CAO; YING SU
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/4829.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.68456
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
10.057
Es Sum Ss O
16.056
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.0437
Kappa 2 Am
7.63954
Kappa 3 Am
3.60957
Num Hdonors
1
Num Chains
6
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
9.753
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.794
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
7.011
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.342
Jurs Dpsa 1
-46.2913
Jurs Dpsa 3
53.1275
Jurs Fnsa 1
0.54222
Jurs Fnsa 2
-1.08398
Jurs Fnsa 3
-0.0764
Jurs Fpsa 1
0.45777
Jurs Fpsa 2
0.26783
Jurs Fpsa 3
0.02052
Jurs Pnsa 1
297.237
Jurs Pnsa 2
-594.218
Jurs Pnsa 3
-41.8763
Jurs Ppsa 1
250.946
Jurs Ppsa 3
11.2512
Jurs Wnsa 1
162.94
Jurs Wnsa 2
-325.74
Jurs Wnsa 3
-22.9559
Jurs Wpsa 1
137.564
Jurs Wpsa 3
6.16771
Num Pi Bonds
0
Tcm Name En
Purple Meadowrue ; Opium Poppy
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
2.766
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.218
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
3.62
Admet Ext Ppb
-5.45442
Drug Likeness
0.904
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
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
25
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.38396
Shadow Xyfrac
0.57674
Shadow Xzfrac
0.66547
Shadow Yzfrac
0.68384
Strain Energy
39.16
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
343.178
Molecular Sasa
571.088
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.0581
Shadow Ylength
9.96904
Shadow Zlength
5.08876
Admet Bbb Level
1
Isomeric Smiles
CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC)OC
Molecular Savol
496.747
Molecule Weight
343.46
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.27099
Admet Solubility
-4.424
Canonical Smiles
CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC)OC
Herb Alias Names
Laudanine85-64-3CHEBI:76103dl-laudanidine994445H0VB5-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenolLaudaninDL-laudanosolinerac-laudanosoline
Minimized Energy
3.77
Molecular Weight
343.180
Molecular Volume
299.43
Molecular Weight
343.417
Molecule Formula
C20H25NO4
Num Macro Chains
0
Molecular Formula
C20H25NO4
Molecular Formula
C20H25NO4
Molecular Formula
C20H25NO4
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
65.3701
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.177
Admet Ext Hepatotoxic
1.8124
Admet Unknown Alog P98
0
Molecular Surface Area
374.65
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
0.114
Admet Ext Ppb Applicability#Md
9.18315
Fda Maximum Daily Dose (Fdamdd)
0.900
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.2227
Admet Ext Ppb Applicability#Mdpvalue
0.99298
Molecular Fractional Polar Surface Area
0.136
Admet Ext Hepatotoxic Applicability#Md
9.1236
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.014512
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.395671
Quantitative Estimate Of Drug Likeness（Qed）
0.904