Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Target: 13Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24892
- Core Entity Id
- 30862
- Source Entity Count
- 1
- Preferred Name
- Lotusine
- Name En
- Pubchem Id
- 5274587
- Smiles Canonical
- c1(O[H])c([H])c(C([H])([H])C([H])([H])N(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])c3c([H])c([H])c(O[H])c([H])c3[H])c2c([H])c1OC([H])([H])[H]
- Molecular Formula
- C19H24NO3+
- Molecular Weight
- 314.4050
- Inchikey
- ZKTMLINFIQCERN-QGZVFWFLSA-O
- Inchi
- InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-18(22)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1
- Isomeric Smiles
- C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)O)C
- Cas Id
- Ob Score
- 2.4548
- Mol Logp
- 3.0227
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8560
- Polar Surface Area
- 50.0000
- Molecular Volume
- 220.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lotusine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lotusine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lotusine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lotusine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lotusine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黄柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Phellodendron chinense
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Lotusine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Lotusine
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R)-1,2,3,4-Tetrahydro-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethylisoquinolinium
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R)-1,2,3,4-Tetrahydro-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethylisoquinolinium
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium
Role
alias
Source
itcmdb_public
Preferred
No
Name
4V8U3YU3QP
Role
alias
Source
HERB_v2
Preferred
No
Name
4V8U3YU3QP
Role
alias
Source
itcmdb_public
Preferred
No
Name
6871-67-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
6871-67-6
Role
alias
Source
HERB_v2
Preferred
No
Name
6871-67-6
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NRX67
Role
alias
Source
TCMBank
Preferred
No
Name
C17567
Role
alias
Source
TCMBank
Preferred
No
Name
C19H24NO3
Role
alias
Source
itcmdb_public
Preferred
No
Name
C19H24NO3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81190
Role
alias
Source
TCMBank
Preferred
No
Name
D-(-)-Lotusine
Role
alias
Source
TCMBank
Preferred
No
Name
D-(-)-Lotusine
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-(-)-Lotusine
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoquinolinium, 1,2,3,4-tetrahydro-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-, (1R)-
Role
alias
Source
TCMBank
Preferred
No
Name
Lotusine
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC14439259
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
莲子心
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIAN ZI XIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hindu Lotus Plumule
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄柏Phellodendron chinense(-)-Lotusine(1R)-1,2,3,4-Tetrahydro-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethylisoquinolinium(1R)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-ol(1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium4V8U3YU3QP6871-67-6AC1NRX67C17567C19H24NO3CHEBI:81190D-(-)-LotusineIsoquinolinium, 1,2,3,4-tetrahydro-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-, (1R)-ZINC144392592.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal莲子心LIAN ZI XINHindu Lotus Plumule
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033574
Npass
NPC132097
Tcmid
13004
Tcmsp
MOL006399MOL009170
Sym Map
SMIT00636
Tcm Id
2893
Pub Chem
5274587
Tcmbank
TCMBANKIN041781TCMBANKIN053709
Etcm Ingredient
Lotusine
Itcmdb Generated
ITX-INGREDIENT-F6513C32224AITX-INGREDIENT-E1FB051D7E4F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.56704
Jx
1.96353
Jy
2.03425
Bic
0.72
Cic
0.95652
Phi
4.25244
Sic
0.78854
Log D
2.019
Sc 0
23
Sc 1
25
Sc 2
37
Type
Blood ingredients,Other ingredients,Metabolic ingredients
Alog P
3
Chi 0
16.6125
Chi 1
10.903
Chi 2
10.5363
In Ch I
InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-18(22)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1
Mol Wt
314.405
Pmi X
157.65
Energy
43.49
Sc 3 C
11
Sc 3 P
48
Smiles
c1(O[H])c([H])c(C([H])([H])C([H])([H])N(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])c3c([H])c([H])c(O[H])c([H])c3[H])c2c([H])c1OC([H])([H])[H]
Zagreb
124
37 Flag
37
Chi 3 C
2.36624
Chi 3 P
8.58682
Chi V 0
13.9126
Chi V 1
7.90853
Chi V 2
6.86148
C Count
19
Kappa 1
17.8112
Kappa 2
7.08692
Kappa 3
3.81944
Mol Log P
3.022700000000001
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
89.597
Chi 3 Ch
0
Dipole X
1.11494
Dipole Y
-6.53332
Dipole Z
1.06617
Iac Mean
1.39491
In Ch Ikey
ZKTMLINFIQCERN-QGZVFWFLSA-O
Is Chiral
0
Ob Score
2.4547767432.4547772.455
Suppress
0
Tcm Name
黄柏
Admet Bbb
-0.319
Chi V 3 C
1.53211
Chi V 3 P
4.96628
Es Sum D O
0
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
1
Hbd Count
2
Iac Total
65.5611
Jurs Rasa
0.76049
Jurs Rncg
0.26319
Jurs Rncs
14.1002
Jurs Rpcg
0.2244
Jurs Rpcs
0
Jurs Rpsa
0.2395
Jurs Sasa
499.254
Jurs Tasa
379.679
Jurs Tpsa
119.575
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
87.2556
Shadow Xz
52.1424
Shadow Yz
35.9372
Shadow Nu
2.77858
Tcm Name2
LIAN ZI XIN
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄柏/structure/lotusine.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
6.71297
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
19.518
Es Sum Ss O
5.303
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.1488
Kappa 2 Am
6.05654
Kappa 3 Am
3.16397
Num Hdonors
2
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
11.237
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.661
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
6.069
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-39.3884
Jurs Dpsa 3
56.4397
Jurs Fnsa 1
0.53944
Jurs Fnsa 2
-0.73969
Jurs Fnsa 3
-0.09649
Jurs Fpsa 1
0.46055
Jurs Fpsa 2
0.29664
Jurs Fpsa 3
0.01656
Jurs Pnsa 1
269.321
Jurs Pnsa 2
-369.29
Jurs Pnsa 3
-48.1706
Jurs Ppsa 1
229.933
Jurs Ppsa 3
8.26909
Jurs Wnsa 1
134.46
Jurs Wnsa 2
-184.37
Jurs Wnsa 3
-24.0494
Jurs Wpsa 1
114.795
Jurs Wpsa 3
4.12838
Num Pi Bonds
0
Tcm Name En
Phellodendron chinense
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
50.561
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
2.862
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.289
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0.89
Nplus O Count
4
Num H Donors
3
Admet Alog P98
2.056
Admet Ext Ppb
-23.2542
Drug Likeness
0.856
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
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.06507
Shadow Xyfrac
0.56786
Shadow Xzfrac
0.61966
Shadow Yzfrac
0.64985
Strain Energy
35.18
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
1
Molecular Mass
314.176
Molecular Sasa
522.868
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.2907
Shadow Ylength
10.0489
Shadow Zlength
5.50306
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
2
Isomeric Smiles
C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)O)C
Molecular Savol
455.454
Molecule Weight
314.44
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.76258
Admet Solubility
-2.625
Canonical Smiles
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)O)C
Herb Alias Names
6871-67-6(-)-Lotusine(1R)-1,2,3,4-Tetrahydro-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethylisoquinoliniumD-(-)-Lotusine(1R)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-ol(1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-iumLotusine, (-)-4V8U3YU3QPC19H24NO3
Minimized Energy
8.31
Molecular Weight
314.180
Molecular Volume
220
Molecular Weight
315
Molecule Formula
C19H23NO3|C19H24NO3|C19H24NO3+
Num Macro Chains
0
Molecular Formula
C19H24NO3+
Molecular Formula
C19H24NO3
Molecular Formula
C19H24NO3+
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
1
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
83.0319
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-5.462
Admet Ext Hepatotoxic
-3.96399
Admet Unknown Alog P98
0
Molecular Surface Area
346.22
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
50
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.158
Admet Ext Ppb Applicability#Md
8.91107
Fda Maximum Daily Dose (Fdamdd)
0.959
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.8938
Admet Ext Ppb Applicability#Mdpvalue
0.997814
Molecular Fractional Polar Surface Area
0.143
Admet Ext Hepatotoxic Applicability#Md
9.12853
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3.4e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.393278
Quantitative Estimate Of Drug Likeness（Qed）
0.856