Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16821
- Core Entity Id
- 21865
- Source Entity Count
- 1
- Preferred Name
- Descurainolide b
- Name En
- Pubchem Id
- 11327094
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C=C2CC(OC2=O)C3=CC(=C(C(=C3)OC)O)OC
- Molecular Formula
- C21H22O8
- Molecular Weight
- 402.3990
- Inchikey
- KZSJWQVXQDYKAN-WLRTZDKTSA-N
- Inchi
- InChI=1S/C21H22O8/c1-25-15-6-11(7-16(26-2)19(15)22)5-13-10-14(29-21(13)24)12-8-17(27-3)20(23)18(9-12)28-4/h5-9,14,22-23H,10H2,1-4H3/b13-5+
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)/C=C/2\CC(OC2=O)C3=CC(=C(C(=C3)OC)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.2038
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5610
- Polar Surface Area
- 103.6800
- Molecular Volume
- 318.9800
- Alogp
- 3.2500
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Descurainolide B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Descurainolide b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Descurainolide b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
descurainolide B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
播娘蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BO NIANG HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Flixweed Tansymustard Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-3-(4-hydroxy-3,5-dimethoxy-benzylidene)-5-(4-hydroxy-3,5-dimet hoxy-phenyl)-dihydrofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-3-(4-hydroxy-3,5-dimethoxy-benzylidene)-5-(4-hydroxy-3,5-dimet hoxy-phenyl)-dihydrofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
播娘蒿BO NIANG HAOFlixweed Tansymustard Seed(3E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxolan-2-onetrans-3-(4-hydroxy-3,5-dimethoxy-benzylidene)-5-(4-hydroxy-3,5-dimet hoxy-phenyl)-dihydrofuran-2-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023456
Npass
NPC327745
Tcmid
5246
Pub Chem
11327094
Tcmbank
TCMBANKIN038469
Etcm Ingredient
descurainolide B
Itcmdb Generated
ITX-INGREDIENT-8A8910F42DAF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.47867
Jx
1.84587
Jy
1.96255
Bic
0.65816
Cic
1.3793
Phi
6.55564
Sic
0.71607
Log D
3.246
Sc 0
29
Sc 1
31
Sc 2
44
Alog P
3.25
Chi 0
21.129
Chi 1
13.9089
Chi 2
12.165
In Ch I
InChI=1S/C21H22O8/c1-25-15-6-11(7-16(26-2)19(15)22)5-13-10-14(29-21(13)24)12-8-17(27-3)20(23)18(9-12)28-4/h5-9,14,22-23H,10H2,1-4H3/b13-5+
Mol Wt
402.3990000000002
Pmi X
264.318
Energy
52.19
Sc 3 C
11
Sc 3 P
60
Zagreb
150
37 Flag
37
Chi 3 C
1.99139
Chi 3 P
10.9425
Chi V 0
16.5151
Chi V 1
8.72788
Chi V 2
6.31571
C Count
21
Kappa 1
23.6587
Kappa 2
10.5434
Kappa 3
5.25777
Mol Log P
3.203800000000001
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
103.977
Chi 3 Ch
0
Dipole X
0.37918
Dipole Y
-5.7325
Dipole Z
-0.53179
Iac Mean
1.46955
In Ch Ikey
KZSJWQVXQDYKAN-WLRTZDKTSA-N
Is Chiral
0
Tcm Name
播娘蒿
Chi V 3 C
0.76701
Chi V 3 P
4.63374
Es Sum D O
12.399
Es Sum T N
0
E Adj Equ
424.467
E Adj Mag
568.43
Hba Count
6
Hbd Count
2
Iac Total
74.9475
Jurs Rasa
0.60664
Jurs Rncg
0.12583
Jurs Rncs
5.39297
Jurs Rpcg
0.22444
Jurs Rpcs
2.05991
Jurs Rpsa
0.39335
Jurs Sasa
594.811
Jurs Tasa
360.84
Jurs Tpsa
233.971
Num Atoms
29
Num Bonds
31
Num Rings
3
Shadow Xy
114.069
Shadow Xz
51.6548
Shadow Yz
32.7548
Shadow Nu
4.19723
Tcm Name2
BO NIANG HAO
V Adj Equ
319.295
V Adj Mag
369.16
Mol2 Path
/TCM_database/2007_3d_all/05247.mol2
Reference
2548
Chi V 3 Ch
0
Dipole Mag
5.76957
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
20.094
Es Sum Ss O
26.111
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.283
Kappa 2 Am
8.93266
Kappa 3 Am
4.28605
Num Hdonors
2
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.395
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.912
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.654
Es Sum Dss C
-0.026
Es Sum S Ch3
5.707
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-15.1479
Jurs Dpsa 3
94.1079
Jurs Fnsa 1
0.51273
Jurs Fnsa 2
-1.45134
Jurs Fnsa 3
-0.12794
Jurs Fpsa 1
0.48726
Jurs Fpsa 2
0.62806
Jurs Fpsa 3
0.03027
Jurs Pnsa 1
304.979
Jurs Pnsa 2
-863.272
Jurs Pnsa 3
-76.0994
Jurs Ppsa 1
289.831
Jurs Ppsa 3
18.0085
Jurs Wnsa 1
181.405
Jurs Wnsa 2
-513.483
Jurs Wnsa 3
-45.2647
Jurs Wpsa 1
172.395
Jurs Wpsa 3
10.7117
Num Pi Bonds
0
Tcm Name En
Flixweed Tansymustard Seed
Admet Psa 2 D
103.582
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
2
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.306
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.558
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
2
Admet Alog P98
3.25
Admet Ext Ppb
5.673
Drug Likeness
0.561
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
8
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
17
Organic Count
29
Rad Of Gyration
3.92855
Shadow Xyfrac
0.62077
Shadow Xzfrac
0.77142
Shadow Yzfrac
0.74818
Strain Energy
36.37
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
402.131
Molecular Sasa
613.67
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.7644
Shadow Ylength
10.9608
Shadow Zlength
3.99416
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C/2\CC(OC2=O)C3=CC(=C(C(=C3)OC)O)OC
Molecular Savol
540.063
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.23775
Admet Solubility
-4.187
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C=C2CC(OC2=O)C3=CC(=C(C(=C3)OC)O)OC
Herb Alias Names
(3E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxolan-2-onetrans-3-(4-hydroxy-3,5-dimethoxy-benzylidene)-5-(4-hydroxy-3,5-dimet hoxy-phenyl)-dihydrofuran-2-one
Minimized Energy
15.82
Molecular Weight
402.130
Molecular Volume
318.98
Molecular Weight
402.395
Num Macro Chains
0
Molecular Formula
C21H22O8
Molecular Formula
C21H22O8
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
29
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
144.647
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-3.823
Admet Ext Hepatotoxic
-2.20294
Admet Unknown Alog P98
0
Molecular Surface Area
411.55
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
103.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.235
Admet Ext Ppb Applicability#Md
12.6705
Fda Maximum Daily Dose (Fdamdd)
0.593
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.9633
Admet Ext Ppb Applicability#Mdpvalue
0.016235
Molecular Fractional Polar Surface Area
0.251
Admet Ext Hepatotoxic Applicability#Md
10.7205
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.01451
Quantitative Estimate Of Drug Likeness（Qed）
0.561