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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20327
- Core Entity Id
- 25774
- Source Entity Count
- 1
- Preferred Name
- Glaziovine
- Name En
- Pubchem Id
- 442245
- Smiles Canonical
- CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C=C4)O)OC
- Molecular Formula
- C18H19NO3
- Molecular Weight
- 297.3540
- Inchikey
- PNJUPRNTSWJWAX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3
- Isomeric Smiles
- CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C=C4)O)OC
- Cas Id
- 6808-72-6
- Ob Score
- Mol Logp
- 2.2664
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8640
- Polar Surface Area
- 49.7700
- Molecular Volume
- 243.8700
- Alogp
- 2.2650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glaziovine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glaziovine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glaziovine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
glaziovine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+/-)-Glaziovine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-Glaziovine
Role
alias
Source
itcmdb_public
Preferred
No
Name
17127-48-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
17127-48-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Crotsparine, 6-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crotsparine, 6-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Glaziovina [INN-Spanish]
Role
alias
Source
HERB_v2
Preferred
No
Name
Glaziovina [INN-Spanish]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glaziovine [INN]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glaziovine [INN]
Role
alias
Source
HERB_v2
Preferred
No
Name
Glaziovine, L-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glaziovine, L-
Role
alias
Source
HERB_v2
Preferred
No
Name
Glaziovinum
Role
alias
Source
HERB_v2
Preferred
No
Name
Glaziovinum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glaziovinum [INN-Latin]
Role
alias
Source
HERB_v2
Preferred
No
Name
Glaziovinum [INN-Latin]
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Methylcrotsparine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methylcrotsparine
Role
alias
Source
itcmdb_public
Preferred
No
Name
紫番荔枝; 散花巴豆; 威尔斯绿绒蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI FAN LI ZHI; WEI ER SHI LU RONG HAO; SAN HUA BA DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Soncoya; Sparseflower Croton*; Welsh Poppy
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+/-)-Glaziovine17127-48-9Crotsparine, 6-methyl-Glaziovina [INN-Spanish]Glaziovine [INN]Glaziovine, L-GlaziovinumGlaziovinum [INN-Latin]N-Methylcrotsparine紫番荔枝; 散花巴豆; 威尔斯绿绒蒿ZI FAN LI ZHI; WEI ER SHI LU RONG HAO; SAN HUA BA DOUSoncoya; Sparseflower Croton*; Welsh Poppy
Cross References
Trusted external identifiers retained for this final record.
Cas
6808-72-6
Herb
HBIN027926
Npass
NPC164044
Tcmid
8523
Tcm Id
20088227773979
Pub Chem
44224565631
Tcmbank
TCMBANKIN020855TCMBANKIN051863
Etcm Ingredient
Glaziovine
Itcmdb Generated
ITX-INGREDIENT-31EAC3B3A0D7ITX-INGREDIENT-74D6AB403E49
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.00488
Jx
1.95954
Jy
2.02071
Bic
0.80838
Cic
0.45454
Phi
2.91555
Sic
0.89807
Log D
1.11
Sc 0
22
Sc 1
25
Sc 2
39
Alog P
2.265
Chi 0
15.4828
Chi 1
10.5545
Chi 2
10.0939
In Ch I
InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3
Mol Wt
297.354
Pmi X
202.512
Cas Id
6808-72-6
Energy
34.75
Sc 3 C
12
Sc 3 P
58
Smiles
CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C=C4)O)OC
Zagreb
128
Chi 3 C
2.00336
Chi 3 P
9.23638
Chi V 0
12.7963
Chi V 1
7.61449
Chi V 2
6.43516
Kappa 1
15.5232
Kappa 2
5.52268
Kappa 3
2.25921
Mol Log P
2.2664
Sc 3 Ch
0
Alog P Mr
87.65
Chi 3 Ch
0
Dipole X
-0.4098
Dipole Y
1.12841
Dipole Z
0.48223
Iac Mean
1.44232
In Ch Ikey
PNJUPRNTSWJWAX-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
紫番荔枝; 散花巴豆; 威尔斯绿绒蒿
Admet Bbb
-0.251
Chi V 3 C
1.09876
Chi V 3 P
5.29643
Es Sum D O
11.546
Es Sum T N
0
E Adj Equ
339.377
E Adj Mag
490.261
Hba Count
2
Hbd Count
1
Iac Total
59.1355
Jurs Rasa
0.77058
Jurs Rncg
0.22526
Jurs Rncs
6.80639
Jurs Rpcg
0.34747
Jurs Rpcs
2.26598
Jurs Rpsa
0.22941
Jurs Sasa
460.121
Jurs Tasa
354.56
Jurs Tpsa
105.56
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
75.218
Shadow Xz
45.8963
Shadow Yz
43.548
Shadow Nu
1.95373
Tcm Name2
ZI FAN LI ZHI; WEI ER SHI LU RONG HAO; SAN HUA BA DOU
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/3404.mol2
Reference
658, 661
Chi V 3 Ch
0
Dipole Mag
1.29376
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
10.744
Es Sum Ss O
5.375
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.8816
Kappa 2 Am
4.62065
Kappa 3 Am
1.8158
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.966
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.122
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.108
Es Sum Dss C
0.001
Es Sum S Ch3
3.705
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.337
Jurs Dpsa 1
-223.425
Jurs Dpsa 3
44.922
Jurs Fnsa 1
0.74278
Jurs Fnsa 2
-1.18018
Jurs Fnsa 3
-0.08578
Jurs Fpsa 1
0.25721
Jurs Fpsa 2
0.13146
Jurs Fpsa 3
0.01185
Jurs Pnsa 1
341.773
Jurs Pnsa 2
-543.024
Jurs Pnsa 3
-39.4669
Jurs Ppsa 1
118.348
Jurs Ppsa 3
5.45505
Jurs Wnsa 1
157.257
Jurs Wnsa 2
-249.857
Jurs Wnsa 3
-18.1595
Jurs Wpsa 1
54.4543
Jurs Wpsa 3
2.50998
Num Pi Bonds
0
Tcm Name En
Soncoya; Sparseflower Croton*; Welsh Poppy
Admet Psa 2 D
50.398
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.8
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.275
Es Sum Sss Nh
0
Es Sum Ssss C
-0.403
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
2.265
Admet Ext Ppb
-6.90321
Drug Likeness
0.864
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
1
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
19
Num Ring Bonds
20
Organic Count
22
Rad Of Gyration
2.70137
Shadow Xyfrac
0.55316
Shadow Xzfrac
0.64032
Shadow Yzfrac
0.62569
Strain Energy
16.61
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
297.136
Molecular Sasa
476.037
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.8337
Shadow Ylength
11.4907
Shadow Zlength
6.05699
Admet Bbb Level
2
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C=C4)O)OC
Molecular Savol
419.196
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.62329
Admet Solubility
-3.76
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C=C4)O)OC
Herb Alias Names
17127-48-9GlaziovinumGlaziovine [INN]Glaziovine, L-N-Methylcrotsparine(+/-)-GlaziovineCrotsparine, 6-methyl-Glaziovinum [INN-Latin]Glaziovina [INN-Spanish]
Minimized Energy
18.14
Molecular Weight
297.140
Molecular Volume
243.87
Molecular Weight
297.35
Num Macro Chains
0
Molecular Formula
C18H19NO3
Molecular Formula
C18H19NO3
Molecular Formula
C18H19NO3
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
80.1479
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.415
Admet Ext Hepatotoxic
-1.98625
Admet Unknown Alog P98
0
Molecular Surface Area
297.75
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
49.77
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.168
Admet Ext Ppb Applicability#Md
12.5322
Fda Maximum Daily Dose (Fdamdd)
0.953
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.4411
Admet Ext Ppb Applicability#Mdpvalue
0.024415
Molecular Fractional Polar Surface Area
0.167
Admet Ext Hepatotoxic Applicability#Md
10.7444
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000009
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.013532
Quantitative Estimate Of Drug Likeness（Qed）
0.864