ITCMDBv1
IngredientID 26809

Multiradiatin

C20H22O6

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26809
Core Entity Id
32990
Source Entity Count
1
Preferred Name
Multiradiatin
Name En
Pubchem Id
442284
Smiles Canonical
CC1C2C=CC(=O)C2(C(C3C(C1=O)OC(=O)C3=C)OC(=O)C=C(C)C)C
Molecular Formula
C20H22O6
Molecular Weight
358.3900
Inchikey
AUJNARNSAAQNAK-WWHLYTOASA-N
Inchi
InChI=1S/C20H22O6/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/h6-8,10,12,15,17-18H,4H2,1-3,5H3/t10-,12-,15+,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](C1=O)OC(=O)C3=C)OC(=O)C=C(C)C)C
Cas Id
Ob Score
Mol Logp
1.9424
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.5540
Polar Surface Area
86.7400
Molecular Volume
287.7700
Alogp
2.6030

Names

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

Name
Multiradiatin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Multiradiatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Multiradiatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Multiradiatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
multiradiatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
58262-52-5
Role
alias
Source
HERB_v2
Preferred
No
Name
58262-52-5
Role
alias
Source
TCMBank
Preferred
No
Name
58262-52-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CJK
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CJK
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9CJK
Role
alias
Source
TCMBank
Preferred
No
Name
C09515
Role
alias
Source
HERB_v2
Preferred
No
Name
C09515
Role
alias
Source
TCMBank
Preferred
No
Name
C09515
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7023
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7023
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:7023
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80331788
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80331788
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80331788
Role
alias
Source
HERB_v2
Preferred
No
Name
MULTIRADIATIN
Role
alias
Source
TCMBank
Preferred
No
Name
Q27107413
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107413
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
白莱氏菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI LAI SHI JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bailai’s Chrysanthemum
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

58262-52-5AC1L9CJKC09515CHEBI:7023DTXSID80331788Q27107413[(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate白莱氏菊BAI LAI SHI JUBailai’s Chrysanthemum

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN035940
Npass
NPC175493
Tcmid
15065
Sym Map
SMIT16786
Tcm Id
21233248862502
Pub Chem
442284
Tcmbank
TCMBANKIN031628TCMBANKIN052093
Etcm Ingredient
Multiradiatin
Itcmdb Generated
ITX-INGREDIENT-4E658284B9CDITX-INGREDIENT-E37C8B0C23E9

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.76334
Jx
2.06558
Jy
2.16295
Bic
0.73369
Cic
0.93709
Phi
4.44574
Sic
0.80063
Log D
2.603
Sc 0
26
Sc 1
28
Sc 2
44
Type
Other ingredients
Alog P
2.603
Chi 0
19.3864
Chi 1
12.0841
Chi 2
12.0594
In Ch I
InChI=1S/C20H22O6/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/h6-8,10,12,15,17-18H,4H2,1-3,5H3/t10-,12-,15+,17-,18-,20-/m0/s1
Mol Wt
358.3900000000001
Pmi X
244.839
Energy
80.2
Sc 3 C
15
Sc 3 P
63
Smiles
CC1C2C=CC(=O)C2(C(C3C(C1=O)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
15.2754
Chi V 1
8.60312
Chi V 2
7.67899
Kappa 1
20.727
Kappa 2
7.43801
Kappa 3
3.33786
Mol Log P
1.9424
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
94.018
Chi 3 Ch
0
Dipole X
0.7473
Dipole Y
2.3866
Dipole Z
1.02949
Iac Mean
1.41713
In Ch Ikey
AUJNARNSAAQNAK-WWHLYTOASA-N
Is Chiral
0
Suppress
0
Tcm Name
白莱氏菊
Admet Bbb
-0.727
Chi V 3 C
1.64135
Chi V 3 P
5.73777
Es Sum D O
50.074
Es Sum T N
0
E Adj Equ
397.214
E Adj Mag
568.43
Hba Count
6
Hbd Count
0
Iac Total
68.0224
Jurs Rasa
0.70368
Jurs Rncg
0.14168
Jurs Rncs
0.27326
Jurs Rpcg
0.22086
Jurs Rpcs
1.06691
Jurs Rpsa
0.29631
Jurs Sasa
514.159
Jurs Tasa
361.806
Jurs Tpsa
152.352
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
86.4669
Shadow Xz
57.1426
Shadow Yz
41.601
Shadow Nu
1.93983
Tcm Name2
BAI LAI SHI JU
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/6052.mol2
Reference
5, 658
Chi V 3 Ch
0
Dipole Mag
2.70448
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
10.925
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.6063
Kappa 2 Am
6.21236
Kappa 3 Am
2.67976
Num Hdonors
0
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
4
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
3.744
Es Sum Dds N
0
Es Sum Ds Ch
4.436
Es Sum Dss C
-1.026
Es Sum S Ch3
6.885
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-378.421
Jurs Dpsa 3
62.5947
Jurs Fnsa 1
0.868
Jurs Fnsa 2
-1.88309
Jurs Fnsa 3
-0.11002
Jurs Fpsa 1
0.13199
Jurs Fpsa 2
0.17282
Jurs Fpsa 3
0.01172
Jurs Pnsa 1
446.29
Jurs Pnsa 2
-968.205
Jurs Pnsa 3
-56.5643
Jurs Ppsa 1
67.8689
Jurs Ppsa 3
6.03038
Jurs Wnsa 1
229.464
Jurs Wnsa 2
-497.811
Jurs Wnsa 3
-29.083
Jurs Wpsa 1
34.8954
Jurs Wpsa 3
3.10057
Num Pi Bonds
0
Tcm Name En
Bailai’s Chrysanthemum
Admet Psa 2 D
87.063
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
Es Sum Ss Nh2
0
Es Sum Sss Ch
-3.969
Es Sum Sss Nh
0
Es Sum Ssss C
-1.157
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
2.603
Admet Ext Ppb
0.427234
Drug Likeness
0.554
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
6
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
22
Num Ring Bonds
15
Organic Count
26
Rad Of Gyration
3.02225
Shadow Xyfrac
0.64672
Shadow Xzfrac
0.57063
Shadow Yzfrac
0.60358
Strain Energy
22.58
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
358.142
Molecular Sasa
521.982
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9375
Shadow Ylength
9.5928
Shadow Zlength
7.18485
Admet Bbb Level
3
Isomeric Smiles
C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@H]3[C@@H](C1=O)OC(=O)C3=C)OC(=O)C=C(C)C)C
Molecular Savol
458.594
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.48766
Admet Solubility
-4.442
Canonical Smiles
CC1C2C=CC(=O)C2(C(C3C(C1=O)OC(=O)C3=C)OC(=O)C=C(C)C)C
Herb Alias Names
58262-52-5[(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoateC09515AC1L9CJKCHEBI:7023DTXSID80331788Q27107413
Minimized Energy
57.62
Molecular Weight
358.140
Molecular Volume
287.77
Molecular Weight
358.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6
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
136.07
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-4.447
Admet Ext Hepatotoxic
-5.59939
Admet Unknown Alog P98
0
Molecular Surface Area
364.51
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
6
Molecular Polar Surface Area
86.74
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.26
Admet Ext Ppb Applicability#Md
10.9843
Fda Maximum Daily Dose (Fdamdd)
0.760
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.8876
Admet Ext Ppb Applicability#Mdpvalue
0.494945
Molecular Fractional Polar Surface Area
0.237
Admet Ext Hepatotoxic Applicability#Md
12.7841
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.027214
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000005
Quantitative Estimate Of Drug Likeness（Qed）
0.556