ITCMDBv1
IngredientID 14929

Edultin

C21H22O7

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Herb: 6Ingredient: 1Target: 12Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14929
Core Entity Id
19759
Source Entity Count
1
Preferred Name
Edultin
Name En
Pubchem Id
5317013
Smiles Canonical
CC=C(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C
Molecular Formula
C21H22O7
Molecular Weight
386.4000
Inchikey
FFCDTHIJWHJUQJ-JZWAJAMXSA-N
Inchi
InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(25-19(18)21(4,5)28-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19+/m1/s1
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C
Cas Id
Ob Score
12.8189
Mol Logp
3.4462
Num H Donors
0
Num H Acceptors
7
Num Rotatable Bonds
4
Drug Likeness
0.4510
Polar Surface Area
88.1300
Molecular Volume
310.7500
Alogp
3.5020

Names

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

Name
Cnidimine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cnidimine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cnidimine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cnidimine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Edultin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Edultin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Edultin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Edultin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Edultin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cnidimine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
蛇床子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHE CHUANG ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Cnidium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(8S,9R)-8-[2-(ACETYLOXY)PROPAN-2-YL]-2-OXO-8H,9H-FURO[2,3-H]CHROMEN-9-YL (2Z)-2-METHYLBUT-2-ENOATE
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-(8S,9R)-8-(2-Acetoxypropan-2-yl)-2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-9-yl 2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-(8S,9R)-8-(2-Acetoxypropan-2-yl)-2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-9-yl 2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-2-methylbut-2-enoic acid [(8S,9R)-8-(1-acetoxy-1-methyl-ethyl)-2-keto-8,9-dihydrofuro[5,4-h]chromen-9-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-2-methylbut-2-enoic acid [(8S,9R)-8-(1-acetoxy-1-methylethyl)-2-oxo-8,9-dihydrofuro[5,4-h]chromen-9-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
15591-75-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
15591-75-0
Role
alias
Source
TCMBank
Preferred
No
Name
15591-75-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSV18
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:175917
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175917
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1302068
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1302068
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1302068
Role
alias
Source
HERB_v2
Preferred
No
Name
Cnidimine
Role
alias
Source
TCMBank
Preferred
No
Name
Cnidimine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cnidimine
Role
alias
Source
HERB_v2
Preferred
No
Name
Edultin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Edultin
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2224K16
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2224K16
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2224K16
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000574916
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000574916
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000574916
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q-100934
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000156218
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000156218
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000156218
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC2561231
Role
alias
Source
TCMBank
Preferred
No
Name
[(8S,9R)-8-(1-acetoxy-1-methyl-ethyl)-2-oxo-8,9-dihydrofuro[5,4-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(8S,9R)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(8S,9R)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(8S,9R)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(8S,9R)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[5,4-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
edultin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Cnidimine蛇床子SHE CHUANG ZICommon Cnidium(8S,9R)-8-[2-(ACETYLOXY)PROPAN-2-YL]-2-OXO-8H,9H-FURO[2,3-H]CHROMEN-9-YL (2Z)-2-METHYLBUT-2-ENOATE(Z)-(8S,9R)-8-(2-Acetoxypropan-2-yl)-2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-9-yl 2-methylbut-2-enoate(Z)-2-methylbut-2-enoic acid [(8S,9R)-8-(1-acetoxy-1-methyl-ethyl)-2-keto-8,9-dihydrofuro[5,4-h]chromen-9-yl] ester(Z)-2-methylbut-2-enoic acid [(8S,9R)-8-(1-acetoxy-1-methylethyl)-2-oxo-8,9-dihydrofuro[5,4-h]chromen-9-yl] ester15591-75-0AC1NSV18CHEBI:175917CHEMBL1302068HMS2224K16MLS000574916Q-100934SMR000156218ZINC2561231[(8S,9R)-8-(1-acetoxy-1-methyl-ethyl)-2-oxo-8,9-dihydrofuro[5,4-h]chromen-9-yl] (Z)-2-methylbut-2-enoate[(8S,9R)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate[(8S,9R)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[5,4-h]chromen-9-yl] (Z)-2-methylbut-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Cas
15591-75-0
Herb
HBIN021170HBIN024858
Npass
NPC307412
Tcmid
235366708
Tcmsp
MOL003612
Sym Map
SMIT01792SMIT05657SMIT15226
Tcm Id
46805567
Pub Chem
531701391698393
Tcmbank
TCMBANKIN036600TCMBANKIN049539TCMBANKIN055836
Etcm Ingredient
Edultin
Itcmdb Generated
ITX-INGREDIENT-CB0E5245C7DCITX-INGREDIENT-D538B03E6E93

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.99467
Jx
1.99811
Jy
2.12166
Bic
0.76119
Cic
0.81267
Phi
5.44912
Sic
0.83095
Log D
3.502
Sc 0
28
Sc 1
30
Sc 2
45
Type
Other ingredients
Alog P
3.502
Chi 0
20.6375
Chi 1
13.1351
Chi 2
12.9481
In Ch I
InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(25-19(18)21(4,5)28-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19+/m1/s1
Mol Wt
386.4000000000001
Pmi X
280.085305.831
Energy
50.7771.94
Sc 3 C
14
Sc 3 P
59
Smiles
CC=C(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)Cc1([H])c([H])c(C([H])=C([H])C(=O)O2)c2c([C@@]([H])(OC(=O)\C(\C([H])([H])[H])=C(/C([H])([H])[H])[H])[C@@]([H])(C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])O3)c13
Zagreb
150
37 Flag
37
Chi 3 C
3.05326
Chi 3 P
10.0226
Chi V 0
16.3992
Chi V 1
8.90659
Chi V 2
7.18329
C Count
21
Kappa 1
22.68
Kappa 2
9.01333
Kappa 3
4.85492
Mol Log P
3.446200000000002
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
100.603
Chi 3 Ch
0
Dipole X
-1.37590.67347
Dipole Y
-0.66669-0.80459
Dipole Z
0.308141.25184
Iac Mean
1.4439
In Ch Ikey
FFCDTHIJWHJUQJ-JZWAJAMXSA-N
Is Chiral
0
Ob Score
12.8188775812.81887812.819
Suppress
01
Tcm Name
蛇床子
Admet Bbb
-0.458
Chi V 3 C
1.44749
Chi V 3 P
4.68255
Es Sum D O
35.863
Es Sum T N
0
E Adj Equ
422.096
E Adj Mag
584.267
Hba Count
7
Hbd Count
0
Iac Total
72.1951
Jurs Rasa
0.758930.77535
Jurs Rncg
0.14259
Jurs Rncs
1.038941.77232
Jurs Rpcg
0.19631
Jurs Rpcs
1.422461.70695
Jurs Rpsa
0.224640.24106
Jurs Sasa
555.099572.199
Jurs Tasa
430.4434.264
Jurs Tpsa
124.699137.935
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
93.188594.382
Shadow Xz
58.967762.5361
Shadow Yz
50.763752.8129
Shadow Nu
1.951682.01252
Tcm Name2
SHE CHUANG ZI
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/20.解毒杀虫燥湿止痒药(8-8)/蛇床子/3D/edultin.mol2/TCM_database/2003_3d_all/2667.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.559651.63341
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
22.566
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.2885
Kappa 2 Am
7.52028
Kappa 3 Am
3.91077
Num Hdonors
0
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
3.457
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.791
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.575
Es Sum Dss C
-1.143
Es Sum S Ch3
8.001
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-229.039-263.045
Jurs Dpsa 3
51.886154.9502
Jurs Fnsa 1
0.70630.72985
Jurs Fnsa 2
-1.66544-1.72097
Jurs Fnsa 3
-0.07418-0.07831
Jurs Fpsa 1
0.270140.29369
Jurs Fpsa 2
0.399690.43454
Jurs Fpsa 3
0.017720.01929
Jurs Pnsa 1
392.069417.622
Jurs Pnsa 2
-924.48-984.733
Jurs Pnsa 3
-41.174-44.8077
Jurs Ppsa 1
154.577163.03
Jurs Ppsa 3
10.142610.7122
Jurs Wnsa 1
217.637238.963
Jurs Wnsa 2
-513.178-563.463
Jurs Wnsa 3
-22.8557-25.6389
Jurs Wpsa 1
88.448690.4979
Jurs Wpsa 3
5.803565.94631
Num Pi Bonds
0
Tcm Name En
Common Cnidium
Admet Psa 2 D
87.622
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.753
Es Sum Sss Nh
0
Es Sum Ssss C
-1.111
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
0
Admet Alog P98
3.502
Admet Ext Ppb
0.239938
Drug Likeness
0.451
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
4
Es Count S Ch3
5
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
7
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
15
Organic Count
28
Rad Of Gyration
3.323.3577
Shadow Xyfrac
0.56440.6245
Shadow Xzfrac
0.611720.62204
Shadow Yzfrac
0.635590.66394
Strain Energy
29.0748.46
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
386.137
Molecular Sasa
577.068
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.812414.1251
Shadow Ylength
10.564212.1069
Shadow Zlength
6.863197.2374
Admet Bbb Level
2
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C
Molecular Savol
508.244
Molecule Weight
386.43
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.67027
Admet Solubility
-4.856
Canonical Smiles
CC=C(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C
Herb Alias Names
Edultin15591-75-0[(8S,9R)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoateMLS000574916CHEMBL1302068CHEBI:175917HMS2224K16(Z)-(8S,9R)-8-(2-Acetoxypropan-2-yl)-2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-9-yl 2-methylbut-2-enoateSMR000156218
Minimized Energy
21.723.48
Molecular Weight
386.140
Molecular Volume
310.75312.47
Molecular Weight
386.395386.4386.4 g/mol
Molecule Formula
C21H22O7
Num Macro Chains
0
Molecular Formula
C21H22O7
Molecular Formula
C21H22O7
Molecular Formula
C21H22O7
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5657.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
121.292
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.827
Admet Ext Hepatotoxic
-4.14262
Admet Unknown Alog P98
0
Molecular Surface Area
397.3
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
7
Molecular Polar Surface Area
88.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.21
Admet Ext Ppb Applicability#Md
13.6713
Fda Maximum Daily Dose (Fdamdd)
0.060
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.596
Admet Ext Ppb Applicability#Mdpvalue
0.000437
Molecular Fractional Polar Surface Area
0.221
Admet Ext Hepatotoxic Applicability#Md
13.6852
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000066e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.451