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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44489
- Core Entity Id
- 87500
- Source Entity Count
- 1
- Preferred Name
- 1,6-O, O-Diacetylbritannilactone
- Name En
- Pubchem Id
- 162826276
- Smiles Canonical
- C/C=C1/C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCC(C)=O)[C@@H](OC(C)=O)[C@H]12
- Molecular Formula
- C19H26O6
- Molecular Weight
- 348.4330
- Inchikey
- UKRMILBDFWSESA-MGUGEENMSA-N
- Inchi
- InChI=1S/C20H28O5/c1-6-15-18-16(25-20(15)23)10-12(3)17(19(18)24-14(5)22)11(2)8-7-9-13(4)21/h6,11,16,18-19H,7-10H2,1-5H3/b15-6+/t11-,16-,18-,19-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.0910
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 69.6700
- Molecular Volume
- 309.3800
- Alogp
- 3.0910
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,6-O, O-Diacetylbritannilactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,6-O,O-diacetylbritannilactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
旋覆花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Inula Britannica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XUAN FU HUA
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,6-O,O-diacetylbritannilactone旋覆花Inula BritannicaXUAN FU HUA9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal1.温化寒痰药(8-8)cold-phlegm resolving and warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN015207
Etcm Ingredient
1,6-O,O-diacetylbritannilactone
Itcmdb Generated
ITX-INGREDIENT-376D5293DF56ITX-INGREDIENT-929FC80F9AE7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.91327
Jx
2.24352
Jy
2.33589
Bic
0.78989
Cic
0.73058
Phi
6.46595
Sic
0.84267
Log D
3.091
Sc 0
25
Sc 1
26
Sc 2
37
Alog P
3.091
Chi 0
18.7233
Chi 1
11.7561
Chi 2
11.0083
Pmi X
185.114
Energy
63.08
Sc 3 C
10
Sc 3 P
48
Smiles
C1(C([H])([H])[H])=C([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])=O)[C@@]([H])(OC(C([H])([H])[H])=O)[C@]([H])(\C(=C(/C([H])([H])[H])[H])\C(=O)O2)[C@@]2([H])C1([H])[H]
Zagreb
126
37 Flag
37
Chi 3 C
2.18465
Chi 3 P
8.0775
Chi V 0
15.7564
Chi V 1
8.99169
Chi V 2
7.17868
C Count
20
Kappa 1
21.3018
Kappa 2
9.27392
Kappa 3
5.04166
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
94.99
Chi 3 Ch
0
Dipole X
1.47557
Dipole Y
-3.41929
Dipole Z
-0.15023
Iac Mean
1.33821
Is Chiral
0
Tcm Name
旋覆花
Admet Bbb
-0.303
Chi V 3 C
1.07739
Chi V 3 P
5.18746
Es Sum D O
35.067
Es Sum T N
0
E Adj Equ
336.856
E Adj Mag
459.5
Hba Count
5
Hbd Count
0
Iac Total
70.9256
Jurs Rasa
0.73525
Jurs Rncg
0.16215
Jurs Rncs
3.5097
Jurs Rpcg
0.30087
Jurs Rpcs
2.18004
Jurs Rpsa
0.26474
Jurs Sasa
566.982
Jurs Tasa
416.874
Jurs Tpsa
150.108
Num Atoms
25
Num Bonds
26
Num Rings
2
Shadow Xy
95.3271
Shadow Xz
63.5553
Shadow Yz
42.8094
Shadow Nu
2.7081
Tcm Name2
Inula Britannica
V Adj Equ
258.347
V Adj Mag
296.423
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/旋覆花/Inula Britannica/structure/1,6-O, O-Diacetylbritannilactone.mol2
Chi V 3 Ch
0
Dipole Mag
3.72712
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
11.194
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.731
Kappa 2 Am
8.19263
Kappa 3 Am
4.33415
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
3
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
0
Es Sum Dds N
0
Es Sum Ds Ch
1.766
Es Sum Dss C
2.307
Es Sum S Ch3
8.921
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-299.854
Jurs Dpsa 3
57.1635
Jurs Fnsa 1
0.76442
Jurs Fnsa 2
-1.45154
Jurs Fnsa 3
-0.08743
Jurs Fpsa 1
0.23557
Jurs Fpsa 2
0.22629
Jurs Fpsa 3
0.01339
Jurs Pnsa 1
433.418
Jurs Pnsa 2
-822.993
Jurs Pnsa 3
-49.5707
Jurs Ppsa 1
133.564
Jurs Ppsa 3
7.59281
Jurs Wnsa 1
245.74
Jurs Wnsa 2
-466.622
Jurs Wnsa 3
-28.1057
Jurs Wpsa 1
75.7284
Jurs Wpsa 3
4.30499
Num Pi Bonds
0
Tcm Name En
XUAN FU HUA
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
1.温化寒痰药(8-8)
Admet Psa 2 D
69.762
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
2.876
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.801
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
3.091
Admet Ext Ppb
0.691489
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
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
6
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 Fragments
1
Num Hydrogens
28
Num Ring Bonds
10
Organic Count
25
Rad Of Gyration
3.33764
Shadow Xyfrac
0.542
Shadow Xzfrac
0.61175
Shadow Yzfrac
0.65916
Strain Energy
31.76
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
348.194
Molecular Sasa
566.71
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.7734
Shadow Ylength
10.4856
Shadow Zlength
6.19377
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal
Admet Bbb Level
2
Molecular Savol
489.163
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.30347
Admet Solubility
-4.062
Minimized Energy
31.32
Molecular Weight
350.170
Molecular Volume
309.38
Molecular Weight
348.433
Num Macro Chains
0
Molecular Formula
C19H26O6
Molecular Formula
C20H28O5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
25
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
7
Molecular Polar Sasa
109.23
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.239
Admet Ext Hepatotoxic
-7.12743
Admet Unknown Alog P98
0
Molecular Surface Area
381.21
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
69.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.192
Admet Ext Ppb Applicability#Md
12.1383
Fda Maximum Daily Dose (Fdamdd)
0.167
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.7503
Admet Ext Ppb Applicability#Mdpvalue
0.068797
Molecular Fractional Polar Surface Area
0.182
Admet Ext Hepatotoxic Applicability#Md
12.5507
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.034811
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.5e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.241