ITCMDBv1
IngredientID 258

Deltoin

C19H20O5

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

Scalar fields from the final ingredient record.

Ingredient Id
258
Core Entity Id
2567
Source Entity Count
1
Preferred Name
Deltoin
Name En
Pubchem Id
6183350
Smiles Canonical
CC(=O)/C(C)=C\OC(C)(C)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1
Molecular Formula
C19H20O5
Molecular Weight
328.3640
Inchikey
HHNCJFKRMZDTHW-WQRDJFRPSA-N
Inchi
InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)16-9-13-8-12-6-7-17(20)23-14(12)10-15(13)22-16/h5-8,10,16H,9H2,1-4H3/b11-5+/t16-/m0/s1
Isomeric Smiles
C/C=C(\C)/C(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3
Cas Id
19662-71-6
Ob Score
17.3169
Mol Logp
3.3845
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
3
Drug Likeness
0.4910
Polar Surface Area
61.8300
Molecular Volume
264.4500
Alogp
2.8010

Names

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

Name
2-[(2S)-7-Oxo-2,3-Dihydrofuro[4,5-G]Chromen-2-Yl]Propan-2-Yl (E)-2-Methylbut-2-Enoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-[(2S)-7-Oxo-2,3-Dihydrofuro[4,5-G]Chromen-2-Yl]Propan-2-Yl (E)-2-Methylbut-2-Enoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-[(2S)-7-oxo-2,3-dihydrofuro[4,5-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[(2S)-7-oxo-2,3-dihydrofuro[4,5-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-[(2s)-7-oxo-2,3-dihydrofuro[4,5-g]chromen-2-yl]propan-2-yl (e)-2-methylbut-2-enoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-[(2s)-7-oxo-2,3-dihydrofuro[4,5-g]chromen-2-yl]propan-2-yl (e)-2-methylbut-2-enoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deltoin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deltoin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deltoin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
deltoin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
deltoin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
防风
Role
TCM_name
Source
TCMBank
Preferred
No
Name
防风;云前胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FANG FENG;YUN QIAN HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Divaricate Saposhnikovia;Yun Hogfennel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Saposhnikovia divaricata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Deltoin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Sprengelianin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Sprengelianin
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-methylbut-2-enoic acid [1-[(2S)-7-keto-2,3-dihydrofuro[4,5-g]chromen-2-yl]-1-methyl-ethyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-methylbut-2-enoic acid [1-methyl-1-[(2S)-7-oxo-2,3-dihydrofuro[4,5-g]chromen-2-yl]ethyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
19662-71-6
Role
alias
Source
TCMBank
Preferred
No
Name
19662-71-6
Role
alias
Source
HERB_v2
Preferred
No
Name
19662-71-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[2-[(Z)-2-methyl-3-oxobut-1-enoxy]propan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSUCJ
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:81122
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81122
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1443379
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1443379
Role
alias
Source
HERB_v2
Preferred
No
Name
Deloin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deloin
Role
alias
Source
HERB_v2
Preferred
No
Name
Deltoin
Role
alias
Source
HERB_v2
Preferred
No
Name
H7ID2E493F
Role
alias
Source
itcmdb_public
Preferred
No
Name
H7ID2E493F
Role
alias
Source
HERB_v2
Preferred
No
Name
Marmesin tiglate
Role
alias
Source
HERB_v2
Preferred
No
Name
Marmesin tiglate
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-H7ID2E493F
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-H7ID2E493F
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC02160398
Role
alias
Source
TCMBank
Preferred
No
Name
[1-methyl-1-[(2S)-7-oxo-2,3-dihydrofuro[4,5-g]chromen-2-yl]ethyl] (E)-2-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
deltoin
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-[(2S)-7-Oxo-2,3-Dihydrofuro[4,5-G]Chromen-2-Yl]Propan-2-Yl (E)-2-Methylbut-2-Enoate防风防风;云前胡FANG FENG;YUN QIAN HUDivaricate Saposhnikovia;Yun HogfennelSaposhnikovia divaricata(-)-Deltoin(-)-Sprengelianin(E)-2-methylbut-2-enoic acid [1-[(2S)-7-keto-2,3-dihydrofuro[4,5-g]chromen-2-yl]-1-methyl-ethyl] ester(E)-2-methylbut-2-enoic acid [1-methyl-1-[(2S)-7-oxo-2,3-dihydrofuro[4,5-g]chromen-2-yl]ethyl] ester19662-71-62-[2-[(Z)-2-methyl-3-oxobut-1-enoxy]propan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-oneAC1NSUCJCHEBI:81122CHEMBL1443379DeloinH7ID2E493FMarmesin tiglateUNII-H7ID2E493FZINC02160398[1-methyl-1-[(2S)-7-oxo-2,3-dihydrofuro[4,5-g]chromen-2-yl]ethyl] (E)-2-methylbut-2-enoate1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas
19662-71-6
Herb
HBIN003774HBIN023215
Npass
NPC7526
Tcmid
5038
Tcmsp
MOL002392MOL011735MOL013176
Sym Map
SMIT04644SMIT13866SMIT14975
Tcm Id
10526105271567415675
Pub Chem
6183350906525
Tcmbank
TCMBANKIN003619TCMBANKIN046229TCMBANKIN054357
Etcm Ingredient
2-[(2S)-7-oxo-2,3-dihydrofuro[4,5-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoatedeltoin
Itcmdb Generated
ITX-INGREDIENT-056F897EB6B9ITX-INGREDIENT-0886A5FE1601ITX-INGREDIENT-C04FE53D7EBC

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.605383.77205
Jx
1.720561.73114
Jy
1.807011.81993
Bic
0.714730.74777
Cic
0.81290.97957
Phi
4.25448
Sic
0.786350.8227
Log D
2.8013.955
Sc 0
24
Sc 1
26
Sc 2
39
Type
Other ingredients
Alog P
2.8013.955
Chi 0
17.4828
Chi 1
11.258911.2968
Chi 2
11.153811.3468
In Ch I
InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)16-9-13-8-12-6-7-17(20)23-14(12)10-15(13)22-16/h5-8,10,16H,9H2,1-4H3/b11-5+/t16-/m0/s1
Mol Wt
328.364
Pmi X
61.118773.1676
Cas Id
19662-71-6
Energy
118.8973.62
Sc 3 C
12
Sc 3 P
4950
Smiles
C([H])([H])([H])C(=O)\C(=C([H])/OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])c(c([H])c(C([H])=C([H])C(=O)O2)c2c3[H])c3O1)\C([H])([H])[H]CC=C(C)C(=O)OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3c12c(O[C@]([H])(C(C([H])([H])[H])(OC(\C(=C([H])\C([H])([H])[H])\C([H])([H])[H])=O)C([H])([H])[H])C1([H])[H])c([H])c3c(C([H])=C([H])C(=O)O3)c2[H]
Zagreb
130
37 Flag
37
Chi 3 C
2.621562.71919
Chi 3 P
8.941499.02284
Chi V 0
14.212414.2125
Chi V 1
7.850687.89645
Chi V 2
6.527466.64115
C Count
19
Kappa 1
18.7811
Kappa 2
7.31886
Kappa 3
4.065594.23323
Mol Log P
3.384500000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
89.81290.244
Chi 3 Ch
0
Dipole X
0.646152.38844
Dipole Y
3.52163.8107
Dipole Z
-0.54669-0.6871
Iac Mean
1.39673
In Ch Ikey
HHNCJFKRMZDTHW-WQRDJFRPSA-N
Is Chiral
0
Ob Score
17.31689417.3168940617.31746.6928088446.69280946.693
Suppress
01
Tcm Name
防风防风;云前胡
Admet Bbb
-0.260.097
Chi V 3 C
1.349191.40959
Chi V 3 P
4.347154.36311
Es Sum D O
22.65623.402
Es Sum T N
0
E Adj Equ
348.78
E Adj Mag
490.261
Hba Count
5
Hbd Count
0
Iac Total
61.4562
Jurs Rasa
0.745050.751
Jurs Rncg
0.191590.20022
Jurs Rncs
1.587553.24351
Jurs Rpcg
0.292610.32266
Jurs Rpcs
2.826972.9614
Jurs Rpsa
0.248990.25494
Jurs Sasa
527.754532.578
Jurs Tasa
393.205399.967
Jurs Tpsa
132.61134.55
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
88.695389.6483
Shadow Xz
61.468264.137
Shadow Yz
25.464628.534
Shadow Nu
3.208013.52901
Tcm Name2
FANG FENG;YUN QIAN HU
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/防风/structure/deltoin.mol2/TCM_database/2003_3d_all/2120.mol2
Reference
2, 177
Chi V 3 Ch
0
Dipole Mag
3.645724.53045
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
16.78117.013
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.7665
Kappa 2 Am
6.08999
Kappa 3 Am
3.269383.41023
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
3.673.721
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
33.118
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.6424.847
Es Sum Dss C
-0.1830.152
Es Sum S Ch3
7.077.191
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-235.984-258.694
Jurs Dpsa 3
49.403451.4735
Jurs Fnsa 1
0.721540.74508
Jurs Fnsa 2
-1.24237-1.3188
Jurs Fnsa 3
-0.08053-0.08446
Jurs Fpsa 1
0.254910.27845
Jurs Fpsa 2
0.250650.25302
Jurs Fpsa 3
0.012230.01308
Jurs Pnsa 1
384.281393.224
Jurs Pnsa 2
-661.658-696
Jurs Pnsa 3
-42.888-44.5692
Jurs Ppsa 1
134.53148.297
Jurs Ppsa 3
6.515326.9043
Jurs Wnsa 1
204.659207.526
Jurs Wnsa 2
-352.385-367.317
Jurs Wnsa 3
-22.8412-23.5216
Jurs Wpsa 1
70.998978.9797
Jurs Wpsa 3
3.469913.64377
Num Pi Bonds
0
Tcm Name En
Divaricate Saposhnikovia;Yun Hogfennel Saposhnikovia divaricata
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
61.391
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.6240.684
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.202-0.302
Es Sum Sss Nh
0
Es Sum Ssss C
-0.609-0.785
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
2.8013.955
Admet Ext Ppb
-0.4656941.63948
Drug Likeness
0.491
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
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
20
Num Ring Bonds
15
Organic Count
24
Rad Of Gyration
4.326944.3317
Shadow Xyfrac
0.709590.73303
Shadow Xzfrac
0.605150.63976
Shadow Yzfrac
0.718950.74847
Strain Energy
102.8548.25
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
328.131
Molecular Sasa
519.916
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.051418.8092
Shadow Ylength
6.645356.77499
Shadow Zlength
5.329875.62696
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
12
Isomeric Smiles
C/C=C(\C)/C(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3
Molecular Savol
457.29
Molecule Weight
328.39
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.797-2.4689
Admet Solubility
-4.201-5.224
Canonical Smiles
CC=C(C)C(=O)OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3
Herb Alias Names
Deltoin(-)-DeltoinMarmesin tiglate19662-71-6(-)-SprengelianinCHEBI:81122H7ID2E493FCHEMBL1443379DeloinUNII-H7ID2E493F
Minimized Energy
16.0425.37
Molecular Weight
328.130
Molecular Volume
264.45270.62
Molecular Weight
328.359328.36
Molecule Formula
C19H20O5
Num Macro Chains
0
Molecular Formula
C19H20O5
Molecular Formula
C19H20O5
Molecular Formula
C19H20O5
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4644.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
88.4219
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.655-4.686
Admet Ext Hepatotoxic
-1.47083-1.66998
Admet Unknown Alog P98
0
Molecular Surface Area
340.49341.25
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
5
Molecular Polar Surface Area
61.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.17
Admet Ext Ppb Applicability#Md
12.121512.8789
Fda Maximum Daily Dose (Fdamdd)
0.5470.901
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.487116.3097
Admet Ext Ppb Applicability#Mdpvalue
0.0084140.0716
Molecular Fractional Polar Surface Area
0.181
Admet Ext Hepatotoxic Applicability#Md
13.466613.6096
Admet Ext Cyp2 D6 Applicability#Mdpvalue
00.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.4890.491