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Herb: 4Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37128
- Core Entity Id
- 44472
- Source Entity Count
- 1
- Preferred Name
- Zaluzain c
- Name En
- Pubchem Id
- 72646
- Smiles Canonical
- C=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CCC(=C)[C@@H]2C[C@@H]1O
- Molecular Formula
- C15H18O3
- Molecular Weight
- 246.3060
- Inchikey
- XFVLNEYIZGZDHP-PEDHHIEDSA-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
- 48.9655
- 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
- 204.7700
- Alogp
- 2.1800
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Zaluzain C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zaluzain c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zaluzain c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zaluzanin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zaluzanin C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Zaluzanin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zaluzanin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
木香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
蛇苔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SHE TAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Aucklandia (Costustoot)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Conicum ConocephaIus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3aS,6aR,8R,9aR,9bS)-8-hydroxy-3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Role
alias
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
TCMBank
Preferred
No
Name
(3aS,6aR,8R,9aR,9bS)-8-hydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3aS,6aR,8S,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
(3aS,6aR,8S,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,8S,9aR,9bS)-8-hydroxy-3,6,9-trimethylidenedecahydroazuleno[4,5-b]furan-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,6aR,8S,9aR,9bS)-8-hydroxy-3,6,9-trimethylidenedecahydroazuleno[4,5-b]furan-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3as,6ar,8r,9ar,9bs)-8-hydroxy-3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
16838-87-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
16838-87-2
Role
alias
Source
HERB_v2
Preferred
No
Name
3-epizaluzanin c
Role
alias
Source
TCMBank
Preferred
No
Name
3beta,6alpha-Dihydroxy-1beta-guaia-4(15),10(14),11(13)-trien-12-oic acid, gamma-lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta,6alpha-Dihydroxy-1beta-guaia-4(15),10(14),11(13)-trien-12-oic acid, gamma-lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-hydroxy-4(15),10(14),11(13)-guaiatrien-12,6-olide
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-hydroxy-4(15),10(14),11(13)-guaiatrien-12,6-olide
Role
alias
Source
HERB_v2
Preferred
No
Name
67667-64-5
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LAM4X
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS070709
Role
alias
Source
TCMBank
Preferred
No
Name
C17912
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:10103
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10103
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81375
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL461700
Role
alias
Source
TCMBank
Preferred
No
Name
CTK7F2785
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40168557
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40168557
Role
alias
Source
HERB_v2
Preferred
No
Name
Dehydrocostus lactone der.
Role
alias
Source
TCMBank
Preferred
No
Name
Isozaluzanin C
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 177851
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 177851
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17214374
Role
alias
Source
TCMBank
Preferred
No
Name
Zaluzanin C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zaluzanin C
Role
alias
Source
HERB_v2
Preferred
No
Name
isozaluzanine
Role
alias
Source
TCMBank
Preferred
No
Name
zaluzain c
Role
alias
Source
TCMBank
Preferred
No
Name
zaluzanin c
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Zaluzanin C木香蛇苔MU XIANGSHE TAICommon Aucklandia (Costustoot)Conicum ConocephaIus*(3aS,6aR,8R,9aR,9bS)-8-hydroxy-3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one(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(3aS,6aR,8R,9aR,9bS)-8-hydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-2-one(3aS,6aR,8S,9aR,9bS)-8-hydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one(3aS,6aR,8S,9aR,9bS)-8-hydroxy-3,6,9-trimethylidenedecahydroazuleno[4,5-b]furan-2(3H)-one(3as,6ar,8r,9ar,9bs)-8-hydroxy-3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-2-one16838-87-23-epizaluzanin c3beta,6alpha-Dihydroxy-1beta-guaia-4(15),10(14),11(13)-trien-12-oic acid, gamma-lactone3beta-hydroxy-4(15),10(14),11(13)-guaiatrien-12,6-olide67667-64-5AC1LAM4XAIDS070709C17912CHEBI:10103CHEBI:81375CHEMBL461700CTK7F2785DTXSID40168557Dehydrocostus lactone der.Isozaluzanin CNSC 177851SCHEMBL17214374isozaluzanine
Cross References
Trusted external identifiers retained for this final record.
Hit
C0531
Herb
HBIN031369HBIN048819HBIN048820
Npass
NPC144485NPC224386
Tcmid
2294632259
Sym Map
SMIT18272
Tcm Id
172042091046
Pub Chem
72646
Tcmbank
TCMBANKIN019456TCMBANKIN039168TCMBANKIN058017
Itcmdb Generated
ITX-INGREDIENT-43C954247302ITX-INGREDIENT-6CCCFEA1313D
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
Type
Other ingredients
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
128.446
Energy
53.29
Sc 3 C
9
Sc 3 P
45
Smiles
C1([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C(=O)O2)[C@]23[H])[C@]3([H])C(=C([H])[H])[C@@]1([H])O[H]C=C1CCC2C(C3C1CC(C3=C)O)OC(=O)C2=C
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
5.65726
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
-3.91119
Dipole Y
2.90442
Dipole Z
0.82769
Iac Mean
1.32501
In Ch Ikey
XFVLNEYIZGZDHP-PEDHHIEDSA-N
Is Chiral
0
Ob Score
48.965478
Suppress
0
Tcm Name
木香蛇苔
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
0.71814
Jurs Rncg
0.26713
Jurs Rncs
12.3649
Jurs Rpcg
0.57424
Jurs Rpcs
5.13175
Jurs Rpsa
0.28185
Jurs Sasa
404.254
Jurs Tasa
290.315
Jurs Tpsa
113.94
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
64.1857
Shadow Xz
36.3162
Shadow Yz
36.3456
Shadow Nu
1.77398
Tcm Name2
MU XIANGSHE TAI
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/9091.mol2/TCM_database/2007_3d_all/22962.mol2
Reference
5, 6585, 658, 4720
Chi V 3 Ch
0
Dipole Mag
4.94146
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
-305.228
Jurs Dpsa 3
55.9929
Jurs Fnsa 1
0.87752
Jurs Fnsa 2
-1.27692
Jurs Fnsa 3
-0.12776
Jurs Fpsa 1
0.12247
Jurs Fpsa 2
0.06156
Jurs Fpsa 3
0.01075
Jurs Pnsa 1
354.741
Jurs Pnsa 2
-516.2
Jurs Pnsa 3
-51.6465
Jurs Ppsa 1
49.5129
Jurs Ppsa 3
4.34644
Jurs Wnsa 1
143.406
Jurs Wnsa 2
-208.676
Jurs Wnsa 3
-20.8783
Jurs Wpsa 1
20.0158
Jurs Wpsa 3
1.75707
Num Pi Bonds
0
Tcm Name En
Common Aucklandia (Costustoot)Conicum ConocephaIus*
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
2.27547
Shadow Xyfrac
0.7126
Shadow Xzfrac
0.66785
Shadow Yzfrac
0.71583
Strain Energy
13.69
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
9.82162
Shadow Ylength
9.17073
Shadow Zlength
5.53647
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
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
Zaluzanin C16838-87-2(3aS,6aR,8S,9aR,9bS)-8-hydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-oneCHEBI:10103NSC 177851DTXSID401685573beta-hydroxy-4(15),10(14),11(13)-guaiatrien-12,6-olideNSC177851(3aS,6aR,8S,9aR,9bS)-8-hydroxy-3,6,9-trimethylidenedecahydroazuleno[4,5-b]furan-2(3H)-one3beta,6alpha-Dihydroxy-1beta-guaia-4(15),10(14),11(13)-trien-12-oic acid, gamma-lactone
Minimized Energy
39.6
Molecular Volume
204.77
Molecular Weight
246.3 g/mol246.302
Num Macro Chains
0
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
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
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