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Herb: 10Ingredient: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22419
- Core Entity Id
- 28105
- Source Entity Count
- 1
- Preferred Name
- Izoteolin
- Name En
- Pubchem Id
- 133323
- Smiles Canonical
- CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)O)OC
- Molecular Formula
- C19H21NO4
- Molecular Weight
- 327.3800
- Inchikey
- LINHZVMHXABQLB-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)O)OC
- Cas Id
- Ob Score
- 39.5330
- Mol Logp
- 2.8671
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8880
- Polar Surface Area
- 62.1600
- Molecular Volume
- 260.6700
- Alogp
- 3.0830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Izoteolin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isoboldine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoboldine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoboldine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoboldine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Izoteolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Izoteolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Izoteolin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Izoteolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
博路都树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BO LU DU SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Boldo
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Isoboldine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(+)-Isoboldine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Isoboldine
Role
alias
Source
HERB_v2
Preferred
No
Name
3019-51-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3019-51-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-Dibenzo(de,g)quinolinediol, 5,6,6a,7-tetrahydro-2,9(or 2,10)-dimethoxy-6-methyl-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
6aalpha-Aporphine-1,9-diol, 2,10-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
95508-61-5
Role
alias
Source
TCMBank
Preferred
No
Name
C09541
Role
alias
Source
TCMBank
Preferred
No
Name
Isoboldine
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoboldine
Role
alias
Source
TCMBank
Preferred
No
Name
Isoteolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoteolin
Role
alias
Source
TCMBank
Preferred
No
Name
Isoteolin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoteoline
Role
alias
Source
TCMBank
Preferred
No
Name
Isoteoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoteoline
Role
alias
Source
HERB_v2
Preferred
No
Name
Izoteolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Izoteolin
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00017381-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142559-01
Role
alias
Source
TCMBank
Preferred
No
Name
ST057702
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00331
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-M002E511AJ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-M002E511AJ
Role
alias
Source
itcmdb_public
Preferred
No
Name
d-Isoboldine
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Isoboldine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Isoboldine博路都树BO LU DU SHUBoldo(+)-Isoboldine(S)-(+)-Isoboldine(S)-Isoboldine3019-51-04H-Dibenzo(de,g)quinolinediol, 5,6,6a,7-tetrahydro-2,9(or 2,10)-dimethoxy-6-methyl-, (S)-6aalpha-Aporphine-1,9-diol, 2,10-dimethoxy-95508-61-5C09541IsoteolinIsoteolineNCGC00017381-01NCGC00142559-01ST057702TNP00331UNII-M002E511AJd-Isoboldine
Cross References
Trusted external identifiers retained for this final record.
Cas
95508-61-5
Herb
HBIN030492HBIN031406
Npass
NPC212794
Tcmid
11253
Tcmsp
MOL004763
Sym Map
SMIT06620
Pub Chem
133323
Tcmbank
TCMBANKIN053932TCMBANKIN061333
Etcm Ingredient
Isoboldine
Itcmdb Generated
ITX-INGREDIENT-4874242D1FAAITX-INGREDIENT-9EFE26D55D7B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.8035
Jx
2.00317
Jy
2.08114
Bic
0.754
Cic
0.78145
Phi
3.70826
Sic
0.82956
Log D
2.844
Sc 0
24
Sc 1
27
Sc 2
41
Type
Other ingredients
Alog P
3.083
Chi 0
17.0077
Chi 1
11.5452
Chi 2
10.6731
In Ch I
InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1
Mol Wt
327.3800000000001
Pmi X
233.883
Energy
32.23
Sc 3 C
11
Sc 3 P
61
Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)O)OCc12c([C@]([H])(C([H])([H])c(c([H])c(O[H])c(OC([H])([H])[H])c3[H])c34)N(C([H])([H])[H])C([H])([H])C1([H])[H])c4c(O[H])c(OC([H])([H])[H])c2[H]
Zagreb
136
Chi 3 C
1.8249
Chi 3 P
9.94079
Chi V 0
14.0889
Chi V 1
8.07967
Chi V 2
6.50696
Kappa 1
17.4156
Kappa 2
6.62224
Kappa 3
2.73152
Mol Log P
2.867100000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
92.34
Chi 3 Ch
0
Dipole X
-1.79559
Dipole Y
-0.77632
Dipole Z
0.34135
Iac Mean
1.47075
In Ch Ikey
LINHZVMHXABQLB-ZDUSSCGKSA-N
Is Chiral
0
Ob Score
39.53339.5330207139.533021
Suppress
0
Tcm Name
博路都树
Admet Bbb
-0.196
Chi V 3 C
0.92312
Chi V 3 P
5.29715
Es Sum D O
0
Es Sum T N
0
E Adj Equ
369.865
E Adj Mag
521.319
Hba Count
2
Hbd Count
2
Iac Total
66.1841
Jurs Rasa
0.76335
Jurs Rncg
0.18717
Jurs Rncs
8.70387
Jurs Rpcg
0.19305
Jurs Rpcs
1.44549
Jurs Rpsa
0.23664
Jurs Sasa
489.47
Jurs Tasa
373.641
Jurs Tpsa
115.828
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
90.5346
Shadow Xz
40.658
Shadow Yz
37.5161
Shadow Nu
2.65553
Tcm Name2
BO LU DU SHU
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/4346.mol2
Reference
6, 658, 660, 4129
Chi V 3 Ch
0
Dipole Mag
1.98577
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
20.967
Es Sum Ss O
10.658
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.7494
Kappa 2 Am
5.65089
Kappa 3 Am
2.24592
Num Hdonors
2
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
5.513
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.298
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
5.204
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.307
Jurs Dpsa 1
-105.443
Jurs Dpsa 3
52.4543
Jurs Fnsa 1
0.60771
Jurs Fnsa 2
-1.16285
Jurs Fnsa 3
-0.08962
Jurs Fpsa 1
0.39228
Jurs Fpsa 2
0.22319
Jurs Fpsa 3
0.01754
Jurs Pnsa 1
297.456
Jurs Pnsa 2
-569.178
Jurs Pnsa 3
-43.866
Jurs Ppsa 1
192.013
Jurs Ppsa 3
8.58833
Jurs Wnsa 1
145.596
Jurs Wnsa 2
-278.595
Jurs Wnsa 3
-21.4711
Jurs Wpsa 1
93.9847
Jurs Wpsa 3
4.20372
Num Pi Bonds
0
Tcm Name En
Boldo
Admet Psa 2 D
62.843
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.688
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.195
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
3.083
Admet Ext Ppb
-3.79559
Drug Likeness
0.888
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
3
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
21
Num Ring Bonds
20
Organic Count
24
Rad Of Gyration
2.83091
Shadow Xyfrac
0.65166
Shadow Xzfrac
0.71505
Shadow Yzfrac
0.7171
Strain Energy
32.01
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
327.147
Molecular Sasa
519.861
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.288
Shadow Ylength
11.3059
Shadow Zlength
4.62729
Admet Bbb Level
2
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)O)OC
Molecular Savol
455.107
Molecule Weight
327.41
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.58261
Admet Solubility
-4.159
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)O)OC
Herb Alias Names
(+)-Isoboldined-Isoboldine3019-51-0Isoteolin(S)-Isoboldine(S)-(+)-IsoboldineUNII-M002E511AJIsoteolineIzoteolin
Minimized Energy
0.22
Molecular Weight
327.150
Molecular Volume
260.67
Molecular Weight
327.374327.4 g/mol
Num Macro Chains
0
Molecular Formula
C19H21NO4
Molecular Formula
C19H21NO4
Molecular Formula
C19H21NO4
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
94.841
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.149
Admet Ext Hepatotoxic
0.948299
Admet Unknown Alog P98
0
Molecular Surface Area
331.7
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
62.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.182
Admet Ext Ppb Applicability#Md
9.98925
Fda Maximum Daily Dose (Fdamdd)
0.918
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.0873
Admet Ext Ppb Applicability#Mdpvalue
0.907111
Molecular Fractional Polar Surface Area
0.187
Admet Ext Hepatotoxic Applicability#Md
9.65903
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.102833
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.17648
Quantitative Estimate Of Drug Likeness（Qed）
0.888