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Herb: 3Ingredient: 1Target: 8Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4357
- Core Entity Id
- 8030
- Source Entity Count
- 1
- Preferred Name
- 3-epizaluzanin c
- Name En
- Pubchem Id
- 470970
- Smiles Canonical
- C=C1CCC2C(C3C1CC(C3=C)O)OC(=O)C2=C
- Molecular Formula
- C15H18O3
- Molecular Weight
- 246.3060
- Inchikey
- XFVLNEYIZGZDHP-HPCHECBXSA-N
- Inchi
- InChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14,16H,1-6H2/t10-,11-,12+,13-,14-/m0/s1
- Isomeric Smiles
- C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@H](C3=C)O)OC(=O)C2=C
- Cas Id
- Ob Score
- 48.9650
- Mol Logp
- 1.9874
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4040
- Polar Surface Area
- 46.5300
- Molecular Volume
- 201.3400
- Alogp
- 2.1800
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Epizaluzanin C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Epizaluzanin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-epizaluzanin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-epizaluzanin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
木香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Aucklandia (Costustoot)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3aS,6aR,8R,9aR,9bS)-8-hydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,6aR,8R,9aR,9bS)-8-hydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
67667-64-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
67667-64-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81375
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81375
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL461700
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL461700
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701317233
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701317233
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7741
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7741
Role
alias
Source
HERB_v2
Preferred
No
Name
Isozaluzanin C
Role
alias
Source
HERB_v2
Preferred
No
Name
Isozaluzanin C
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17214374
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17214374
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isozaluzanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Common AuckIandia (Costustoot)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
木香MU XIANGCommon Aucklandia (Costustoot)(3aS,6aR,8R,9aR,9bS)-8-hydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one67667-64-5CHEBI:81375CHEMBL461700DTXSID701317233HY-N7741Isozaluzanin CSCHEMBL17214374IsozaluzanineCommon AuckIandia (Costustoot)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008506
Npass
NPC194859
Tcmid
301097043
Tcmsp
MOL010838
Sym Map
SMIT11820SMIT15273
Tcm Id
8135
Pub Chem
470970
Tcmbank
TCMBANKIN001194TCMBANKIN004348
Etcm Ingredient
Isozaluzanine
Itcmdb Generated
ITX-INGREDIENT-4A11A3F77E73ITX-INGREDIENT-78241669362BITX-INGREDIENT-8B253B2E703E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.61436
Jx
1.96513
Jy
2.02443
Bic
0.7883
Cic
0.55555
Phi
2.57453
Sic
0.86677
Log D
2.18
Sc 0
18
Sc 1
20
Sc 2
31
Alog P
2.18
Chi 0
13.0246
Chi 1
8.5029
Chi 2
8.26775
In Ch I
InChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14,16H,1-6H2/t10-,11-,12+,13-,14-/m0/s1
Mol Wt
246.3059999999999
Pmi X
112.768
Energy
52.48
Sc 3 C
9
Sc 3 P
45
Smiles
C1([H])([H])C(=C([H])[H])[C@@]2([H])[C@]([H])(C(=C([H])[H])[C@@](O[H])([H])C2([H])[H])[C@]3([H])[C@]([H])(C(=C([H])[H])C(=O)O3)C1([H])[H]
Zagreb
102
Chi 3 C
1.61136
Chi 3 P
7.59046
Chi V 0
10.3931
Chi V 1
6.4458
Chi V 2
5.65727
Kappa 1
13.005
Kappa 2
4.52861
Kappa 3
1.89629
Mol Log P
1.9874
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
67.486
Chi 3 Ch
0
Dipole X
2.74542
Dipole Y
5.13217
Dipole Z
0.73584
Iac Mean
1.32501
In Ch Ikey
XFVLNEYIZGZDHP-HPCHECBXSA-N
Is Chiral
0
Ob Score
48.96548.96547818
Suppress
1
Tcm Name
木香
Admet Bbb
-0.225
Chi V 3 C
0.90769
Chi V 3 P
4.77109
Es Sum D O
11.674
Es Sum T N
0
E Adj Equ
248.885
E Adj Mag
369.16
Hba Count
2
Hbd Count
1
Iac Total
47.7004
Jurs Rasa
0.7296
Jurs Rncg
0.26713
Jurs Rncs
11.3345
Jurs Rpcg
0.57424
Jurs Rpcs
4.57697
Jurs Rpsa
0.27039
Jurs Sasa
403.537
Jurs Tasa
294.42
Jurs Tpsa
109.116
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
65.7867
Shadow Xz
36.8591
Shadow Yz
33.7989
Shadow Nu
2.02136
Tcm Name2
MU XIANG
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2007_3d_all/07044.mol2
Reference
2, 4720
Chi V 3 Ch
0
Dipole Mag
5.86669
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
9.986
Es Sum Ss O
5.486
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8756
Kappa 2 Am
3.90227
Kappa 3 Am
1.57818
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
11.976
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
2.226
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-298.231
Jurs Dpsa 3
54.7579
Jurs Fnsa 1
0.86952
Jurs Fnsa 2
-1.26528
Jurs Fnsa 3
-0.12489
Jurs Fpsa 1
0.13047
Jurs Fpsa 2
0.06558
Jurs Fpsa 3
0.01081
Jurs Pnsa 1
350.884
Jurs Pnsa 2
-510.587
Jurs Pnsa 3
-50.3942
Jurs Ppsa 1
52.6527
Jurs Ppsa 3
4.36371
Jurs Wnsa 1
141.595
Jurs Wnsa 2
-206.041
Jurs Wnsa 3
-20.3359
Jurs Wpsa 1
21.2473
Jurs Wpsa 3
1.76092
Num Pi Bonds
0
Tcm Name En
Common Aucklandia (Costustoot)
Admet Psa 2 D
47.046
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
2.4
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.42
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
2.18
Admet Ext Ppb
1.24583
Drug Likeness
0.404
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
3
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
4
Es Count S Ch3
0
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
18
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.26948
Shadow Xyfrac
0.66908
Shadow Xzfrac
0.6502
Shadow Yzfrac
0.69484
Strain Energy
10.53
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
246.126
Molecular Sasa
406.689
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7046
Shadow Ylength
9.1852
Shadow Zlength
5.29571
Admet Bbb Level
2
Isomeric Smiles
C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@H](C3=C)O)OC(=O)C2=C
Molecular Savol
353.928
Molecule Weight
246.33
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.43637
Admet Solubility
-3.331
Canonical Smiles
C=C1CCC2C(C3C1CC(C3=C)O)OC(=O)C2=C
Herb Alias Names
Isozaluzanin C(3aS,6aR,8R,9aR,9bS)-8-hydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one67667-64-5CHEBI:81375(3aS,6aR,8R,9aR,9bS)-8-hydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-2-oneCHEMBL461700SCHEMBL17214374DTXSID701317233HY-N7741
Minimized Energy
41.95
Molecular Weight
246.130
Molecular Volume
201.34
Molecular Weight
246.302
Molecule Formula
C15H18O3
Num Macro Chains
0
Molecular Formula
C15H18O3
Molecular Formula
C15H18O3
Molecular Formula
C15H18O3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
11820.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.307
Admet Ext Hepatotoxic
-4.26656
Admet Unknown Alog P98
0
Molecular Surface Area
240.31
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
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.209
Admet Ext Ppb Applicability#Md
12.1983
Fda Maximum Daily Dose (Fdamdd)
0.963
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.34186
Admet Ext Ppb Applicability#Mdpvalue
0.059465
Molecular Fractional Polar Surface Area
0.193
Admet Ext Hepatotoxic Applicability#Md
11.7274
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.27408
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000478
Quantitative Estimate Of Drug Likeness（Qed）
0.404