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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 9Ingredient: 1Reference: 5Target: 12Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16387
- Core Entity Id
- 21386
- Source Entity Count
- 1
- Preferred Name
- Decursin
- Name En
- Pubchem Id
- 44144310
- Smiles Canonical
- CC(=CC(=O)OC1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C
- Molecular Formula
- C19H20O5
- Molecular Weight
- 328.3640
- Inchikey
- CUKSFECWKQBVED-INIZCTEOSA-N
- Inchi
- InChI=1S/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/t16-/m0/s1
- Isomeric Smiles
- CC(=CC(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C
- Cas Id
- 5928-25-6
- Ob Score
- 39.2670
- Mol Logp
- 3.3845
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4800
- Polar Surface Area
- 61.8300
- Molecular Volume
- 269.2500
- Alogp
- 3.9550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Decursin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Decursin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Decursin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Decursin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Decursin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-Decursin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Decursin
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(+)-Decursin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(+)-Decursin
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-7,8-Dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-7-yl 3-methyl-2-butenoate
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenoic acid, 3-methyl-, 7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-7-yl ester, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
3-methylbut-2-enoic acid [(7S)-2-keto-8,8-dimethyl-6,7-dihydropyrano[5,6-g]chromen-7-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
3-methylbut-2-enoic acid [(7S)-8,8-dimethyl-2-oxo-6,7-dihydropyrano[5,6-g]chromen-7-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
5928-25-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
5928-25-6
Role
alias
Source
HERB_v2
Preferred
No
Name
5928-25-6
Role
alias
Source
TCMBank
Preferred
No
Name
C09258
Role
alias
Source
TCMBank
Preferred
No
Name
C19H20O5
Role
alias
Source
itcmdb_public
Preferred
No
Name
C19H20O5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4353
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4353
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1715398
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL481658
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL481658
Role
alias
Source
HERB_v2
Preferred
No
Name
Decursinol angelate
Role
alias
Source
TCMBank
Preferred
No
Name
E95RTO3YQR
Role
alias
Source
HERB_v2
Preferred
No
Name
E95RTO3YQR
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2198C14
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002472905
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00247453-01
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001397016
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-E95RTO3YQR
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-E95RTO3YQR
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(7S)-8,8-dimethyl-2-oxo-6,7-dihydropyrano[5,6-g]chromen-7-yl] 3-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
decursin
Role
alias
Source
TCMBank
Preferred
No
Name
前胡;朝鲜当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAN HU;TU DANG GUI II;CHAO XIAN DANG GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Hogfennel;Gigantic AngeIica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Decursin(S)-(+)-Decursin(S)-7,8-Dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-7-yl 3-methyl-2-butenoate2-Butenoic acid, 3-methyl-, 7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-7-yl ester, (S)-3-methylbut-2-enoic acid [(7S)-2-keto-8,8-dimethyl-6,7-dihydropyrano[5,6-g]chromen-7-yl] ester3-methylbut-2-enoic acid [(7S)-8,8-dimethyl-2-oxo-6,7-dihydropyrano[5,6-g]chromen-7-yl] ester5928-25-6C09258C19H20O5CHEBI:4353CHEMBL1715398CHEMBL481658Decursinol angelateE95RTO3YQRHMS2198C14MLS002472905NCGC00247453-01SMR001397016UNII-E95RTO3YQR[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-methylbut-2-enoate[(7S)-8,8-dimethyl-2-oxo-6,7-dihydropyrano[5,6-g]chromen-7-yl] 3-methylbut-2-enoate前胡;朝鲜当归QIAN HU;TU DANG GUI II;CHAO XIAN DANG GUICommon Hogfennel;Gigantic AngeIica
Cross References
Trusted external identifiers retained for this final record.
Cas
5928-25-6
Herb
HBIN022938
Npass
NPC133956
Tcmid
4861
Tcmsp
MOL013077
Sym Map
SMIT13775SMIT14934
Tcm Id
105141051510516105171425514256142571425814259142601567119891198921989319894198951989622337
Pub Chem
44144310442126
Tcmbank
TCMBANKIN000083TCMBANKIN051807
Etcm Ingredient
Decursin
Itcmdb Generated
ITX-INGREDIENT-912668124C17ITX-INGREDIENT-63D844AA300C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.5535
Jx
1.82223
Jy
1.91477
Bic
0.70444
Cic
1.03145
Phi
4.25448
Sic
0.77503
Log D
3.955
Sc 0
24
Sc 1
26
Sc 2
39
Alog P
3.955
Chi 0
17.4828
Chi 1
11.242
Chi 2
11.5257
In Ch I
InChI=1S/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/t16-/m0/s1
Mol Wt
328.3640000000001
Pmi X
75.3112
Cas Id
5928-25-6
Energy
33.38
Sc 3 C
12
Sc 3 P
48
Smiles
CC(=CC(=O)OC1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C
Zagreb
130
Chi 3 C
2.84707
Chi 3 P
8.32109
Chi V 0
14.2125
Chi V 1
7.85778
Chi V 2
6.80904
Kappa 1
18.7811
Kappa 2
7.31886
Kappa 3
4.41145
Mol Log P
3.384500000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
90.244
Chi 3 Ch
0
Dipole X
1.71717
Dipole Y
3.51577
Dipole Z
0.34451
Iac Mean
1.39673
In Ch Ikey
CUKSFECWKQBVED-INIZCTEOSA-N
Is Chiral
0
Ob Score
39.26739.2672059339.267206
Suppress
1
Tcm Name
前胡;朝鲜当归
Admet Bbb
0.097
Chi V 3 C
1.49998
Chi V 3 P
4.0211
Es Sum D O
23.337
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
0.76657
Jurs Rncg
0.19048
Jurs Rncs
2.00011
Jurs Rpcg
0.29572
Jurs Rpcs
2.64275
Jurs Rpsa
0.23342
Jurs Sasa
523.962
Jurs Tasa
401.658
Jurs Tpsa
122.304
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
87.3854
Shadow Xz
63.9157
Shadow Yz
29.6059
Shadow Nu
2.74427
Tcm Name2
QIAN HU;TU DANG GUI II;CHAO XIAN DANG GUI
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/2032.mol2
Reference
6, 658, 3058
Chi V 3 Ch
0
Dipole Mag
3.92785
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
16.819
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.7665
Kappa 2 Am
6.08999
Kappa 3 Am
3.56037
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
3.631
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.866
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.57
Es Sum Dss C
0.119
Es Sum S Ch3
7.445
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-229.783
Jurs Dpsa 3
47.2977
Jurs Fnsa 1
0.71927
Jurs Fnsa 2
-1.27287
Jurs Fnsa 3
-0.07828
Jurs Fpsa 1
0.28072
Jurs Fpsa 2
0.27571
Jurs Fpsa 3
0.01199
Jurs Pnsa 1
376.873
Jurs Pnsa 2
-666.934
Jurs Pnsa 3
-41.012
Jurs Ppsa 1
147.089
Jurs Ppsa 3
6.28574
Jurs Wnsa 1
197.467
Jurs Wnsa 2
-349.448
Jurs Wnsa 3
-21.4888
Jurs Wpsa 1
77.0693
Jurs Wpsa 3
3.29349
Num Pi Bonds
0
Tcm Name En
Common Hogfennel;Gigantic AngeIica
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
0.541
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.402
Es Sum Sss Nh
0
Es Sum Ssss C
-0.68
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
3.955
Admet Ext Ppb
0.276842
Drug Likeness
0.48
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
16
Organic Count
24
Rad Of Gyration
4.0843
Shadow Xyfrac
0.65614
Shadow Xzfrac
0.54781
Shadow Yzfrac
0.61004
Strain Energy
25.69
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
17.8938
Shadow Ylength
7.44286
Shadow Zlength
6.5204
Admet Bbb Level
1
Isomeric Smiles
CC(=CC(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C
Molecular Savol
457.29
Molecule Weight
328.39
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.18175
Admet Solubility
-5.33
Canonical Smiles
CC(=CC(=O)OC1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C
Herb Alias Names
5928-25-6(+)-Decursin(S)-(+)-DecursinUNII-E95RTO3YQRE95RTO3YQRC19H20O5CHEBI:4353CHEMBL481658[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-methylbut-2-enoate
Minimized Energy
7.69
Molecular Weight
328.130
Molecular Volume
269.25
Molecular Weight
328.36
Molecule Formula
C19H20O5
Num Macro Chains
0
Molecular Formula
C19H20O5
Molecular Formula
C19H20O5
Molecular Formula
C19H20O5
Num Rotatable Bonds
2
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
13775.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
88.4219
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.613
Admet Ext Hepatotoxic
-1.18539
Admet Unknown Alog P98
0
Molecular Surface Area
340.65
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
12.1465
Fda Maximum Daily Dose (Fdamdd)
0.938
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.0975
Admet Ext Ppb Applicability#Mdpvalue
0.06746
Molecular Fractional Polar Surface Area
0.181
Admet Ext Hepatotoxic Applicability#Md
13.7186
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.480