ITCMDBv1
IngredientID 19121

Fastigilin c

C20H24O6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19121
Core Entity Id
24433
Source Entity Count
1
Preferred Name
Fastigilin c
Name En
Pubchem Id
101289747
Smiles Canonical
CC1C2C=CC(=O)C2(C(C3C(C1O)OC(=O)C3=C)OC(=O)C=C(C)C)C
Molecular Formula
C20H24O6
Molecular Weight
360.4060
Inchikey
QQEQKSVDPDNRRR-GQDZUWFTSA-N
Inchi
InChI=1S/C20H24O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10,12,15-18,23H,4H2,1-3,5H3/t10-,12-,15+,16+,17-,18-,20-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@H]3[C@@H]([C@@H]1O)OC(=O)C3=C)OC(=O)C=C(C)C)C
Cas Id
Ob Score
Mol Logp
1.7342
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.5960
Polar Surface Area
89.9000
Molecular Volume
293.2600
Alogp
2.4660

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Fastigilin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fastigilin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
fastigilin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6995-12-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
6995-12-6
Role
alias
Source
HERB_v2
Preferred
No
Name
C09452
Role
alias
Source
HERB_v2
Preferred
No
Name
C09452
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4983
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4983
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106607
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106607
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

6995-12-6C09452CHEBI:4983Q27106607[(3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN026398
Tcmid
7739
Tcm Id
20030225104383
Pub Chem
101289747442242
Tcmbank
TCMBANKIN046970

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.82525
Jx
2.05065
Jy
2.14686
Bic
0.75189
Cic
0.87518
Phi
4.62825
Sic
0.8138
Log D
2.466
Sc 0
26
Sc 1
28
Sc 2
44
Alog P
2.466
Chi 0
19.3864
Chi 1
12.0841
Chi 2
12.0594
In Ch I
InChI=1S/C20H24O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10,12,15-18,23H,4H2,1-3,5H3/t10-,12-,15+,16+,17-,18-,20-/m0/s1
Mol Wt
360.4060000000001
Pmi X
248.27
Energy
87.37
Sc 3 C
15
Sc 3 P
63
Smiles
CC1C2C=CC(=O)C2(C(C3C(C1O)OC(=O)C3=C)OC(=O)C=C(C)C)C
Zagreb
144
Chi 3 C
2.79322
Chi 3 P
10.3475
Chi V 0
15.3917
Chi V 1
8.74651
Chi V 2
7.88167
Kappa 1
20.727
Kappa 2
7.43801
Kappa 3
3.33786
Mol Log P
1.7342
Sc 3 Ch
0
Alog P Mr
94.812
Chi 3 Ch
0
Dipole X
1.90147
Dipole Y
-0.25374
Dipole Z
-1.24381
Iac Mean
1.4041
In Ch Ikey
QQEQKSVDPDNRRR-GQDZUWFTSA-N
Is Chiral
0
Admet Bbb
-0.825
Chi V 3 C
1.69569
Chi V 3 P
5.94853
Es Sum D O
37.264
Es Sum T N
0
E Adj Equ
397.214
E Adj Mag
568.43
Hba Count
5
Hbd Count
1
Iac Total
70.2054
Jurs Rasa
0.70363
Jurs Rncg
0.17077
Jurs Rncs
6.66059
Jurs Rpcg
0.24838
Jurs Rpcs
0.89985
Jurs Rpsa
0.29636
Jurs Sasa
511.794
Jurs Tasa
360.116
Jurs Tpsa
151.679
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
87.5477
Shadow Xz
56.8203
Shadow Yz
41.5171
Shadow Nu
2.03175
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/3053.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
2.28627
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
10.792
Es Sum Ss O
11.066
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.8879
Kappa 2 Am
6.37099
Kappa 3 Am
2.76338
Num Hdonors
1
Num Chains
9
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
3.785
Es Sum Dds N
0
Es Sum Ds Ch
4.56
Es Sum Dss C
-0.537
Es Sum S Ch3
7.054
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-392.48
Jurs Dpsa 3
65.5057
Jurs Fnsa 1
0.88343
Jurs Fnsa 2
-2.01774
Jurs Fnsa 3
-0.11841
Jurs Fpsa 1
0.11656
Jurs Fpsa 2
0.13554
Jurs Fpsa 3
0.00958
Jurs Pnsa 1
452.137
Jurs Pnsa 2
-1032.67
Jurs Pnsa 3
-60.6001
Jurs Ppsa 1
59.657
Jurs Ppsa 3
4.90563
Jurs Wnsa 1
231.401
Jurs Wnsa 2
-528.513
Jurs Wnsa 3
-31.0148
Jurs Wpsa 1
30.5321
Jurs Wpsa 3
2.51067
Num Pi Bonds
0
Admet Psa 2 D
90.578
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.31
Es Sum Sss Nh
0
Es Sum Ssss C
-1.096
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
2.466
Admet Ext Ppb
0.580213
Drug Likeness
0.596
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
1
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
5
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
6
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
15
Organic Count
26
Rad Of Gyration
2.98914
Shadow Xyfrac
0.64874
Shadow Xzfrac
0.58832
Shadow Yzfrac
0.62507
Strain Energy
21.05
Es Count Ss Ch2
0
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
360.157
Molecular Sasa
526.615
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.008
Shadow Ylength
9.63365
Shadow Zlength
6.89454
Admet Bbb Level
3
Isomeric Smiles
C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@H]3[C@@H]([C@@H]1O)OC(=O)C3=C)OC(=O)C=C(C)C)C
Molecular Savol
460.375
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.95653
Admet Solubility
-4.02
Canonical Smiles
CC1C2C=CC(=O)C2(C(C3C(C1O)OC(=O)C3=C)OC(=O)C=C(C)C)C
Herb Alias Names
[(3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoateCHEBI:49836995-12-6C09452Q27106607
Minimized Energy
66.32
Molecular Volume
293.26
Molecular Weight
360.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H24O6
Molecular Formula
C20H24O6
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
144.732
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-4.119
Admet Ext Hepatotoxic
-3.40499
Admet Unknown Alog P98
0
Molecular Surface Area
368.02
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
89.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.274
Admet Ext Ppb Applicability#Md
9.66909
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.05369
Admet Ext Ppb Applicability#Mdpvalue
0.96142
Molecular Fractional Polar Surface Area
0.244
Admet Ext Hepatotoxic Applicability#Md
9.7639
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.371281
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.145393