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Herb: 2Ingredient: 1Target: 11Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13012
- Core Entity Id
- 17632
- Source Entity Count
- 1
- Preferred Name
- Britannilactone
- Name En
- Pubchem Id
- 102004712
- Smiles Canonical
- C/C=C1/C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@@H](O)[C@H]12
- Molecular Formula
- C15H22O4
- Molecular Weight
- 266.3370
- Inchikey
- ASZIGQFYGXSPCO-UBVLEBKSSA-N
- Inchi
- InChI=1S/C15H22O4/c1-8(5-4-6-16)12-9(2)7-11-13(14(12)17)10(3)15(18)19-11/h8,11,13-14,16-17H,3-7H2,1-2H3/t8-,11+,13+,14+/m0/s1
- Isomeric Smiles
- CC1=C([C@H]([C@H]2[C@@H](C1)OC(=O)C2=C)O)[C@@H](C)CCCO
- Cas Id
- 33620-72-3
- Ob Score
- 61.2308
- Mol Logp
- 1.5739
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4600
- Polar Surface Area
- 66.7600
- Molecular Volume
- 242.5000
- Alogp
- 2.2070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,6-dihydroxy-1,10-seco-5(10),11(13)-eudesmadien-12,8-olide; (4ξ,6beta,8beta)-form
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,6-dihydroxy-1,10-seco-5(10),11(13)-eudesmadien-12,8-olide; (4ξ,6beta,8beta)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Britannilactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Britannilactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Britannilactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Britannilactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
britannilactone
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
(3aS,4S,7aR)-4-hydroxy-5-((S)-5-hydroxypentan-2-yl)-6-methyl-3-methylene-3a,4,7,7a-tetrahydrobenzofuran-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,4S,7aR)-4-hydroxy-5-((S)-5-hydroxypentan-2-yl)-6-methyl-3-methylene-3a,4,7,7a-tetrahydrobenzofuran-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,4S,7aR)-4-hydroxy-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2,3,3a,4,7,7a-hexahydro-1-benzofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,4S,7aR)-4-hydroxy-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2,3,3a,4,7,7a-hexahydro-1-benzofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Dihydroxyeriolanolide
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-Dihydroxyeriolanolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
33620-72-3
Role
alias
Source
HERB_v2
Preferred
No
Name
33620-72-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-3741
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-3741
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90904806
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90904806
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0895
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0895
Role
alias
Source
itcmdb_public
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-dihydroxy-1,10-seco-5(10),11(13)-eudesmadien-12,8-olide; (4ξ,6beta,8beta)-form旋覆花Inula BritannicaXUAN FU HUA(3aS,4S,7aR)-4-hydroxy-5-((S)-5-hydroxypentan-2-yl)-6-methyl-3-methylene-3a,4,7,7a-tetrahydrobenzofuran-2(3H)-one(3aS,4S,7aR)-4-hydroxy-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2,3,3a,4,7,7a-hexahydro-1-benzofuran-2-one1,6-Dihydroxyeriolanolide33620-72-3CS-3741DTXSID90904806HY-N08959.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.
Cas
33620-72-3
Herb
HBIN001860HBIN018849
Tcmsp
MOL004088
Sym Map
SMIT06065
Tcm Id
245199488
Pub Chem
10200471213770616425018670445752469970151
Tcmbank
TCMBANKIN047509
Etcm Ingredient
britannilactone
Itcmdb Generated
ITX-INGREDIENT-4290D2E7F560
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.98418
Jx
2.20493
Jy
2.28135
Bic
0.86896
Cic
0.33774
Phi
4.78376
Sic
0.92185
Log D
2.207
Sc 0
20
Sc 1
21
Sc 2
30
Type
Other ingredients
Alog P
2.207
Chi 0
14.8614
Chi 1
9.50643
Chi 2
8.39148
In Ch I
InChI=1S/C15H22O4/c1-8(5-4-6-16)12-9(2)7-11-13(14(12)17)10(3)15(18)19-11/h8,11,13-14,16-17H,3-7H2,1-2H3/t8-,11+,13+,14+/m0/s1
Mol Wt
266.3369999999999
Pmi X
93.7696
Cas Id
33620-72-3
Energy
51.75
Sc 3 C
8
Sc 3 P
42
Smiles
C1(C([H])([H])[H])=C([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(\C(=C(/C([H])([H])[H])[H])\C(=O)O2)[C@@]2([H])C1([H])[H]
Zagreb
102
37 Flag
37
Chi 3 C
1.42452
Chi 3 P
7.13148
Chi V 0
12.4261
Chi V 1
7.36449
Chi V 2
5.86507
C Count
16
Kappa 1
16.3719
Kappa 2
6.84
Kappa 3
3.12244
Mol Log P
1.5739
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
77.949
Chi 3 Ch
0
Dipole X
0.26062
Dipole Y
-10.4684
Dipole Z
-0.1093
Iac Mean
1.32217
In Ch Ikey
ASZIGQFYGXSPCO-UBVLEBKSSA-N
Is Chiral
0
Ob Score
61.23080961.2308093561.231
Suppress
0
Tcm Name
旋覆花
Admet Bbb
-0.546
Chi V 3 C
0.85621
Chi V 3 P
4.54992
Es Sum D O
11.819
Es Sum T N
0
E Adj Equ
253.051
E Adj Mag
354.413
Hba Count
2
Hbd Count
2
Iac Total
58.1759
Jurs Rasa
0.67379
Jurs Rncg
0.22196
Jurs Rncs
12.1292
Jurs Rpcg
0.50353
Jurs Rpcs
3.04041
Jurs Rpsa
0.3262
Jurs Sasa
468.503
Jurs Tasa
315.675
Jurs Tpsa
152.828
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
78.1349
Shadow Xz
54.1523
Shadow Yz
33.6517
Shadow Nu
2.72866
Tcm Name2
Inula Britannica
V Adj Equ
193.859
V Adj Mag
226.477
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/Britannilactone.mol2
Chi V 3 Ch
0
Dipole Mag
10.4722
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
19.663
Es Sum Ss O
5.377
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.4194
Kappa 2 Am
6.20484
Kappa 3 Am
2.76159
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
1.756
Es Sum Dss C
2.451
Es Sum S Ch3
5.891
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-322.138
Jurs Dpsa 3
65.8547
Jurs Fnsa 1
0.84379
Jurs Fnsa 2
-1.50673
Jurs Fnsa 3
-0.12924
Jurs Fpsa 1
0.1562
Jurs Fpsa 2
0.08965
Jurs Fpsa 3
0.01133
Jurs Pnsa 1
395.321
Jurs Pnsa 2
-705.906
Jurs Pnsa 3
-60.5459
Jurs Ppsa 1
73.1824
Jurs Ppsa 3
5.30884
Jurs Wnsa 1
185.209
Jurs Wnsa 2
-330.719
Jurs Wnsa 3
-28.3659
Jurs Wpsa 1
34.2862
Jurs Wpsa 3
2.4872
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
67.861
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.436
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.897
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
2.207
Admet Ext Ppb
0.256847
Drug Likeness
0.46
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
4
Es Count S Ch3
3
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
4
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
10
Organic Count
20
Rad Of Gyration
2.85843
Shadow Xyfrac
0.55957
Shadow Xzfrac
0.63589
Shadow Yzfrac
0.6576
Strain Energy
18.25
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
280.167
Molecular Sasa
479.552
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.2437
Shadow Ylength
9.1601
Shadow Zlength
5.58648
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal
Admet Bbb Level
3
Isomeric Smiles
CC1=C([C@H]([C@H]2[C@@H](C1)OC(=O)C2=C)O)[C@@H](C)CCCO
Molecular Savol
412.699
Molecule Weight
266.37
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.7248
Admet Solubility
-2.51
Canonical Smiles
CC1=C(C(C2C(C1)OC(=O)C2=C)O)C(C)CCCO
Minimized Energy
33.5
Molecular Weight
280.170
Molecular Volume
242.5
Molecular Weight
280.359
Num Macro Chains
0
Molecular Formula
C16H24O4
Molecular Formula
C16H24O4
Molecular Formula
C15H22O4
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.538
Admet Ext Hepatotoxic
-6.57497
Admet Unknown Alog P98
0
Molecular Surface Area
302.43
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.251
Admet Ext Ppb Applicability#Md
11.3923
Fda Maximum Daily Dose (Fdamdd)
0.865
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.2853
Admet Ext Ppb Applicability#Mdpvalue
0.293892
Molecular Fractional Polar Surface Area
0.22
Admet Ext Hepatotoxic Applicability#Md
9.25351
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.01285
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.334396
Quantitative Estimate Of Drug Likeness（Qed）
0.469