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Herb: 4Ingredient: 1Target: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23041
- Core Entity Id
- 28799
- Source Entity Count
- 1
- Preferred Name
- Isotenulin
- Name En
- Pubchem Id
- 118701352
- Smiles Canonical
- CC(=O)O[C@@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C)OC(=O)[C@@H]2C
- Molecular Formula
- C17H22O5
- Molecular Weight
- 306.3580
- Inchikey
- NEIIKBWBBCJSQU-PUYFHLGZSA-N
- Inchi
- InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9-,11+,12+,14-,15-,17+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@H]2[C@@H]([C@H](C(=O)O2)C)[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.8970
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6920
- Polar Surface Area
- 69.6700
- Molecular Volume
- 252.1000
- Alogp
- 1.8040
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isotenulin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isotenulin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isotenulin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isotenulin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isotenulin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isotenulin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
比氏堆心菊;亚利桑那堆心菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BI SHI DUI XIN JU;YA LI SANG NA DUI XIN JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bigelov Sneezeweed*;Arizona Sneezeweed*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
10092-04-3
Role
alias
Source
HERB_v2
Preferred
No
Name
10092-04-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azuleno[6,5-b]furan-2,5-dione, 4-(acetyloxy)-3,3a,4,4a,7a,8,9,9a-octahydro-3,4a,8-trimethyl-, (3R,3aR,4R,4aR,7aR,8R,9aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Azuleno[6,5-b]furan-2,5-dione, 4-(acetyloxy)-3,3a,4,4a,7a,8,9,9a-octahydro-3,4a,8-trimethyl-, (3R,3aR,4R,4aR,7aR,8R,9aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09487
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09487
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6064
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6064
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1439487
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID401318349
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401318349
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2226F07
Role
alias
Source
SymMap_v2
Preferred
No
Name
Isotenulin
Role
alias
Source
SymMap_v2
Preferred
No
Name
MLS000728565
Role
alias
Source
SymMap_v2
Preferred
No
Name
Q27107015
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107015
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000445677
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC13572727
Role
alias
Source
SymMap_v2
Preferred
No
Name
[(1R,3aS,5R,5aR,8aR,9R,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,3aS,5R,5aR,8aR,9R,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1r,3As,5r,8ar,9r,9ar)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl]acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1r,3As,5r,8ar,9r,9ar)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl]acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
比氏堆心菊;亚利桑那堆心菊BI SHI DUI XIN JU;YA LI SANG NA DUI XIN JUBigelov Sneezeweed*;Arizona Sneezeweed*10092-04-3Azuleno[6,5-b]furan-2,5-dione, 4-(acetyloxy)-3,3a,4,4a,7a,8,9,9a-octahydro-3,4a,8-trimethyl-, (3R,3aR,4R,4aR,7aR,8R,9aS)-C09487CHEBI:6064CHEMBL1439487DTXSID401318349HMS2226F07MLS000728565Q27107015SMR000445677ZINC13572727[(1R,3aS,5R,5aR,8aR,9R,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] acetate[(1r,3As,5r,8ar,9r,9ar)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl]acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031290
Tcmid
11731
Sym Map
SMIT16090
Pub Chem
1187013521674551925728344226554083873482
Tcmbank
TCMBANKIN050869
Etcm Ingredient
Isotenulin
Itcmdb Generated
ITX-INGREDIENT-A1C9A9A607B9ITX-INGREDIENT-CF65417EA667
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.97057
Jx
2.03201
Jy
2.12409
Bic
0.82593
Cic
0.48885
Phi
3.60657
Sic
0.89037
Log D
1.804
Sc 0
22
Sc 1
24
Sc 2
38
Type
Other ingredients
Alog P
1.804
Chi 0
16.2317
Chi 1
10.2628
Chi 2
10.3095
In Ch I
InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9-,11+,12+,14-,15-,17+/m1/s1
Mol Wt
306.3580000000001
Pmi X
214.906
Energy
72.92
Sc 3 C
13
Sc 3 P
55
Smiles
C1(=O)C([H])=C([H])[C@@]([H])([C@@](C([H])([H])[H])([H])C([H])([H])[C@]([H])(OC(=O)[C@@]2(C([H])([H])[H])[H])[C@]2([H])[C@@]3([H])OC(C([H])([H])[H])=O)[C@@]13C([H])([H])[H]
Zagreb
124
Chi 3 C
2.38593
Chi 3 P
8.84533
Chi V 0
13.3672
Chi V 1
7.86792
Chi V 2
7.11622
Kappa 1
16.8438
Kappa 2
5.81717
Kappa 3
2.51239
Mol Log P
1.897
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
79.045
Chi 3 Ch
0
Dipole X
1.41209
Dipole Y
-1.30574
Dipole Z
1.36534
Iac Mean
1.38661
In Ch Ikey
NEIIKBWBBCJSQU-PUYFHLGZSA-N
Is Chiral
0
Suppress
0
Tcm Name
比氏堆心菊;亚利桑那堆心菊
Admet Bbb
-0.7
Chi V 3 C
1.50301
Chi V 3 P
5.77497
Es Sum D O
36.239
Es Sum T N
0
E Adj Equ
324.142
E Adj Mag
474.842
Hba Count
5
Hbd Count
0
Iac Total
61.011
Jurs Rasa
0.65645
Jurs Rncg
0.17581
Jurs Rncs
3.27774
Jurs Rpcg
0.26226
Jurs Rpcs
1.90032
Jurs Rpsa
0.34354
Jurs Sasa
453.287
Jurs Tasa
297.56
Jurs Tpsa
155.727
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
74.2613
Shadow Xz
46.6876
Shadow Yz
46.9128
Shadow Nu
1.79395
Tcm Name2
BI SHI DUI XIN JU;YA LI SANG NA DUI XIN JU
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/4550.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.35863
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
0
Es Sum Ss O
11.127
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.5613
Kappa 2 Am
5.09883
Kappa 3 Am
2.13826
Num Hdonors
0
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
3
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
0
Es Sum Dds N
0
Es Sum Ds Ch
3.525
Es Sum Dss C
-0.716
Es Sum S Ch3
7.068
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-287.6
Jurs Dpsa 3
57.1541
Jurs Fnsa 1
0.81723
Jurs Fnsa 2
-1.45024
Jurs Fnsa 3
-0.11366
Jurs Fpsa 1
0.18276
Jurs Fpsa 2
0.18425
Jurs Fpsa 3
0.01243
Jurs Pnsa 1
370.443
Jurs Pnsa 2
-657.37
Jurs Pnsa 3
-51.5181
Jurs Ppsa 1
82.8435
Jurs Ppsa 3
5.63602
Jurs Wnsa 1
167.917
Jurs Wnsa 2
-297.977
Jurs Wnsa 3
-23.3525
Jurs Wpsa 1
37.5519
Jurs Wpsa 3
2.55473
Num Pi Bonds
0
Tcm Name En
Bigelov Sneezeweed*;Arizona Sneezeweed*
Admet Psa 2 D
69.762
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
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.69
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.374
Es Sum Sss Nh
0
Es Sum Ssss C
-0.813
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
1.804
Admet Ext Ppb
-1.99815
Drug Likeness
0.692
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
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
3
Es Count S Ch3
4
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
5
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
15
Organic Count
22
Rad Of Gyration
2.62287
Shadow Xyfrac
0.58777
Shadow Xzfrac
0.62904
Shadow Yzfrac
0.66611
Strain Energy
19.23
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
306.147
Molecular Sasa
466.317
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.5389
Shadow Ylength
10.9493
Shadow Zlength
6.4321
Admet Bbb Level
3
Isomeric Smiles
C[C@@H]1C[C@H]2[C@@H]([C@H](C(=O)O2)C)[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C
Molecular Savol
405.645
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.61856
Admet Solubility
-3.657
Canonical Smiles
CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)OC(=O)C
Herb Alias Names
10092-04-3[(1R,3aS,5R,5aR,8aR,9R,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] acetateC09487CHEBI:6064DTXSID401318349Azuleno[6,5-b]furan-2,5-dione, 4-(acetyloxy)-3,3a,4,4a,7a,8,9,9a-octahydro-3,4a,8-trimethyl-, (3R,3aR,4R,4aR,7aR,8R,9aS)-Q27107015[(1r,3As,5r,8ar,9r,9ar)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl]acetate
Minimized Energy
53.69
Molecular Weight
306.150
Molecular Volume
252.1
Molecular Weight
306.354
Molecule Formula
C17H22O5
Num Macro Chains
0
Molecular Formula
C17H22O5
Molecular Formula
C17H22O5
Molecular Formula
C17H22O5
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
109.23
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.32
Admet Ext Hepatotoxic
-5.07952
Admet Unknown Alog P98
0
Molecular Surface Area
309.44
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
69.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.234
Admet Ext Ppb Applicability#Md
10.0753
Fda Maximum Daily Dose (Fdamdd)
0.073
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.8274
Admet Ext Ppb Applicability#Mdpvalue
0.885894
Molecular Fractional Polar Surface Area
0.225
Admet Ext Hepatotoxic Applicability#Md
8.5729
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.030341
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.671036
Quantitative Estimate Of Drug Likeness（Qed）
0.548