ITCMDBv1
IngredientID 36376

Vernoflexin

C20H24O4

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Herb: 3Ingredient: 1Target: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36376
Core Entity Id
43627
Source Entity Count
1
Preferred Name
Vernoflexin
Name En
Pubchem Id
442319
Smiles Canonical
CC(=CC(=O)OC1CC2C(C1=C)C3C(CCC2=C)C(=C)C(=O)O3)C
Molecular Formula
C20H24O4
Molecular Weight
328.4080
Inchikey
CEKDWOBPPFOCDL-QAGGRKNESA-N
Inchi
InChI=1S/C20H24O4/c1-10(2)8-17(21)23-16-9-15-11(3)6-7-14-12(4)20(22)24-19(14)18(15)13(16)5/h8,14-16,18-19H,3-7,9H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
Isomeric Smiles
CC(=CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3)C
Cas Id
Ob Score
Mol Logp
3.5045
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
2
Drug Likeness
0.4420
Polar Surface Area
52.6000
Molecular Volume
276.1100
Alogp
4.1050

Names

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

Name
Vernoflexin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vernoflexin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vernoflexin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
vernoflexin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((3aS,6aS,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-8-yl) 3-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
((3aS,6aS,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-8-yl) 3-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
57576-43-9
Role
alias
Source
HERB_v2
Preferred
No
Name
57576-43-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09578
Role
alias
Source
HERB_v2
Preferred
No
Name
C09578
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9961
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9961
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL366277
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL366277
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID70282891
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID70282891
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70331797
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70331797
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 3-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 3-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
中国斑鸠菊;蜿蜒斑鸠菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHONG GUO BAN JIU JU;WAN YAN BAN JIU JU;WAN YAN JIU JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Bitterleaf*;Flexuous Bitterleaf*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((3aS,6aS,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-8-yl) 3-methylbut-2-enoate57576-43-9C09578CHEBI:9961CHEMBL366277DTXCID70282891DTXSID70331797[(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 3-methylbut-2-enoate中国斑鸠菊;蜿蜒斑鸠菊ZHONG GUO BAN JIU JU;WAN YAN BAN JIU JU;WAN YAN JIU JUChinese Bitterleaf*;Flexuous Bitterleaf*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN047841
Tcmid
22391
Pub Chem
442319
Tcmbank
TCMBANKIN024976TCMBANKIN054867
Etcm Ingredient
Vernoflexin
Itcmdb Generated
ITX-INGREDIENT-5EAF3695956FITX-INGREDIENT-766BED31B873

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.76789
Jx
1.79735
Jy
1.86415
Bic
0.75357
Cic
0.81706
Phi
4.45071
Sic
0.82179
Log D
4.105
Sc 0
24
Sc 1
26
Sc 2
39
Alog P
4.105
Chi 0
17.5935
Chi 1
11.2906
Chi 2
11.021
In Ch I
InChI=1S/C20H24O4/c1-10(2)8-17(21)23-16-9-15-11(3)6-7-14-12(4)20(22)24-19(14)18(15)13(16)5/h8,14-16,18-19H,3-7,9H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
Mol Wt
328.4080000000001
Pmi X
140.241
Energy
56.17
Sc 3 C
11
Sc 3 P
53
Smiles
CC(=CC(=O)OC1CC2C(C1=C)C3C(CCC2=C)C(=C)C(=O)O3)C
Zagreb
130
Chi 3 C
2.23925
Chi 3 P
8.94632
Chi V 0
14.3397
Chi V 1
8.40891
Chi V 2
7.28868
Kappa 1
18.7811
Kappa 2
7.31886
Kappa 3
3.61836
Mol Log P
3.504500000000003
Sc 3 Ch
0
Alog P Mr
91.315
Chi 3 Ch
0
Dipole X
-0.65503
Dipole Y
2.14706
Dipole Z
0.50506
Iac Mean
1.32501
In Ch Ikey
CEKDWOBPPFOCDL-QAGGRKNESA-N
Is Chiral
0
Tcm Name
中国斑鸠菊;蜿蜒斑鸠菊
Admet Bbb
0.285
Chi V 3 C
1.23653
Chi V 3 P
5.4124
Es Sum D O
23.923
Es Sum T N
0
E Adj Equ
348.78
E Adj Mag
490.261
Hba Count
4
Hbd Count
0
Iac Total
63.6005
Jurs Rasa
0.79605
Jurs Rncg
0.17207
Jurs Rncs
1.84371
Jurs Rpcg
0.35578
Jurs Rpcs
2.92163
Jurs Rpsa
0.20394
Jurs Sasa
527.617
Jurs Tasa
420.014
Jurs Tpsa
107.603
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
92.0248
Shadow Xz
57.5585
Shadow Yz
37.082
Shadow Nu
2.92938
Tcm Name2
ZHONG GUO BAN JIU JU;WAN YAN BAN JIU JU;WAN YAN JIU JU
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/8836.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.30088
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
11.214
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.0564
Kappa 2 Am
6.2626
Kappa 3 Am
2.99527
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
2
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
12.298
Es Sum Dds N
0
Es Sum Ds Ch
1.482
Es Sum Dss C
2.729
Es Sum S Ch3
3.703
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-382.702
Jurs Dpsa 3
53.949
Jurs Fnsa 1
0.86266
Jurs Fnsa 2
-1.54272
Jurs Fnsa 3
-0.09097
Jurs Fpsa 1
0.13733
Jurs Fpsa 2
0.11141
Jurs Fpsa 3
0.01128
Jurs Pnsa 1
455.16
Jurs Pnsa 2
-813.961
Jurs Pnsa 3
-47.9931
Jurs Ppsa 1
72.4579
Jurs Ppsa 3
5.95593
Jurs Wnsa 1
240.15
Jurs Wnsa 2
-429.46
Jurs Wnsa 3
-25.322
Jurs Wpsa 1
38.23
Jurs Wpsa 3
3.14245
Num Pi Bonds
0
Tcm Name En
Chinese Bitterleaf*;Flexuous Bitterleaf*
Admet Psa 2 D
52.461
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
2.327
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.513
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
4.105
Admet Ext Ppb
2.40057
Drug Likeness
0.442
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
1
Es Count Dss C
6
Es Count S Ch3
2
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
4
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
15
Organic Count
24
Rad Of Gyration
2.84187
Shadow Xyfrac
0.59629
Shadow Xzfrac
0.63806
Shadow Yzfrac
0.70386
Strain Energy
15.31
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
328.167
Molecular Sasa
518.956
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.2558
Shadow Ylength
9.49373
Shadow Zlength
5.54924
Admet Bbb Level
1
Isomeric Smiles
CC(=CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3)C
Molecular Savol
451.384
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
1.0072
Admet Solubility
-5.499
Canonical Smiles
CC(=CC(=O)OC1CC2C(C1=C)C3C(CCC2=C)C(=C)C(=O)O3)C
Herb Alias Names
57576-43-9CHEBI:9961[(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 3-methylbut-2-enoateDTXSID70331797C09578CHEMBL366277((3aS,6aS,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-8-yl) 3-methylbut-2-enoate[(3aS,6aS,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 3-methylbut-2-enoateDTXCID70282891
Minimized Energy
40.86
Molecular Weight
328.170
Molecular Volume
276.11
Molecular Weight
328.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H24O4
Molecular Formula
C20H24O4
Molecular Formula
C20H24O4
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
82.3911
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.065
Admet Ext Hepatotoxic
-5.36276
Admet Unknown Alog P98
0
Molecular Surface Area
338.4
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
52.6
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.158
Admet Ext Ppb Applicability#Md
11.0849
Fda Maximum Daily Dose (Fdamdd)
0.974
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.67785
Admet Ext Ppb Applicability#Mdpvalue
0.442687
Molecular Fractional Polar Surface Area
0.155
Admet Ext Hepatotoxic Applicability#Md
10.341
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.182213
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.040585
Quantitative Estimate Of Drug Likeness（Qed）
0.442