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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 51874
- Core Entity Id
- 94885
- Source Entity Count
- 1
- Preferred Name
- Linderalactone
- Name En
- Pubchem Id
- 126970111
- Smiles Canonical
- CC1=CCCC2=CC(C3=C(C1)OC=C3C)OC2=O
- Molecular Formula
- C15H16O3
- Molecular Weight
- 244.2900
- Inchikey
- LWCKQMHMTSRRAA-QGQQYVBWSA-N
- Inchi
- InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h4,7-8,13H,3,5-6H2,1-2H3/b9-4+/t13-/m1/s1
- Isomeric Smiles
- C/C/1=C\CCC2=C[C@H](C3=C(C1)OC=C3C)OC2=O
- Cas Id
- 728-61-0
- Ob Score
- 69.5840
- Mol Logp
- 3.3949
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5180
- Polar Surface Area
- 39.4400
- Molecular Volume
- 203.0500
- Alogp
- 3.3910
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8,12-epoxy-1(10),4,7,11-germacratetraen-15,6-olide; (1(10)e,6alpha)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8,12-epoxy-1(10),4,7,11-germacratetraen-15,6-olide; (1(10)e,6alpha)-form
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Linderalactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Linderalactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Linderalactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Linderalactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
linderalactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,8E)-3,8-DIMETHYL-5,14-DIOXATRICYCLO[10.2.1.0(2),?]PENTADECA-2(6),3,8,12(15)-TETRAEN-13-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,8E)-3,8-dimethyl-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,8E)-3,8-dimethyl-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R,7Z,10E)-3,11-dimethyl-4,8,9,12-tetrahydro-6H-4,7-(metheno)furo[3,2-c][1]oxacycloundecin-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(R,7Z,10E)-3,11-dimethyl-4,8,9,12-tetrahydro-6H-4,7-(metheno)furo[3,2-c][1]oxacycloundecin-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R,E)-3,11-Dimethyl-8,9-dihydro-4H-4,7-(metheno)furo[3,2-c][1]oxacycloundecin-6(12H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
1312AC
Role
alias
Source
TCMBank
Preferred
No
Name
32663-41-5
Role
alias
Source
TCMBank
Preferred
No
Name
6H-4,7-Methenofuro(3,2-c)oxacycloundecin-6-one, 4,8,9,12-tetrahydro-3,11-dimethyl-, (4R,10E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-4,7-Methenofuro(3,2-c)oxacycloundecin-6-one, 4,8,9,12-tetrahydro-3,11-dimethyl-, (4R,10E)-
Role
alias
Source
TCMBank
Preferred
No
Name
6H-4,7-Methenofuro(3,2-c)oxacycloundecin-6-one, 4,8,9,12-tetrahydro-3,11-dimethyl-, (4R,10E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-4,7-Methenofuro[3,2-c]oxacycloundecin-6-one, 4,8,9,12-tetrahydro-3,11-dimethyl-, [R-(E)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-4,7-Methenofuro[3,2-c]oxacycloundecin-6-one, 4,8,9,12-tetrahydro-3,11-dimethyl-, [R-(E)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-4,7-Methenofuro[3,2-c]oxacycloundecin-6-one, 4,8,9,12-tetrahydro-3,11-dimethyl-, [R-(E)]-
Role
alias
Source
TCMBank
Preferred
No
Name
728-61-0
Role
alias
Source
HERB_v2
Preferred
No
Name
728-61-0
Role
alias
Source
TCMBank
Preferred
No
Name
728-61-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
728L610
Role
alias
Source
TCMBank
Preferred
No
Name
857366-20-2
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-64075
Role
alias
Source
TCMBank
Preferred
No
Name
AK103578
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015897170
Role
alias
Source
TCMBank
Preferred
No
Name
C17425
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:69074
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69074
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69074
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1080239
Role
alias
Source
TCMBank
Preferred
No
Name
Germacra-1(10),4,7,11-tetraen-15-oic acid, 8,12-epoxy-6.alpha.-hydroxy-, .gamma.-lactone, (E)-(+)-
Role
alias
Source
TCMBank
Preferred
No
Name
Germacra-1(10),4,7,11-tetraen-15-oic acid, 8,12-epoxy-6.alpha.-hydroxy-, .gamma.-lactone, (E)-(+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Germacra-1(10),4,7,11-tetraen-15-oic acid, 8,12-epoxy-6.alpha.-hydroxy-, .gamma.-lactone, (E)-(+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
I07-0309
Role
alias
Source
TCMBank
Preferred
No
Name
LWCKQMHMTSRRAA-QGQQYVBWSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Linderalactone
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-1529191421
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-005-945-802
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00385309-01_C15H16O3_(1R)-3,8-Dimethyl-5,14-dioxatricyclo[10.2.1.0~2,6~]pentadeca-2(6),3,8,12(15)-tetraen-13-one
Role
alias
Source
TCMBank
Preferred
No
Name
NP-013325
Role
alias
Source
TCMBank
Preferred
No
Name
ST24035668
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC13532008
Role
alias
Source
TCMBank
Preferred
No
Name
isolinderalactone
Role
alias
Source
TCMBank
Preferred
No
Name
8,12-epoxy-1(10),4,7,11-germacratetraen-15,6-olide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neolinderalactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
neolinderalactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,8Z)-3,8-Dimethyl-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R,10E)-4,8,9,12-Tetrahydro-3,11-dimethyl-6H-4,7-methenofuro[3,2-c]oxacycloundecin-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
8,12-epoxy-1(10),4,7,11-germacratetraen-15,6-olide; (1(10)e,6alpha)-form(1R,8E)-3,8-DIMETHYL-5,14-DIOXATRICYCLO[10.2.1.0(2),?]PENTADECA-2(6),3,8,12(15)-TETRAEN-13-ONE(1R,8E)-3,8-dimethyl-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-13-one(R,7Z,10E)-3,11-dimethyl-4,8,9,12-tetrahydro-6H-4,7-(metheno)furo[3,2-c][1]oxacycloundecin-6-one(R,E)-3,11-Dimethyl-8,9-dihydro-4H-4,7-(metheno)furo[3,2-c][1]oxacycloundecin-6(12H)-one1312AC32663-41-56H-4,7-Methenofuro(3,2-c)oxacycloundecin-6-one, 4,8,9,12-tetrahydro-3,11-dimethyl-, (4R,10E)-6H-4,7-Methenofuro[3,2-c]oxacycloundecin-6-one, 4,8,9,12-tetrahydro-3,11-dimethyl-, [R-(E)]-728-61-0728L610857366-20-2AJ-64075AK103578AKOS015897170C17425CHEBI:69074CHEMBL1080239Germacra-1(10),4,7,11-tetraen-15-oic acid, 8,12-epoxy-6.alpha.-hydroxy-, .gamma.-lactone, (E)-(+)-I07-0309LWCKQMHMTSRRAA-QGQQYVBWSA-NMCULE-1529191421MolPort-005-945-802NCGC00385309-01_C15H16O3_(1R)-3,8-Dimethyl-5,14-dioxatricyclo[10.2.1.0~2,6~]pentadeca-2(6),3,8,12(15)-tetraen-13-oneNP-013325ST24035668ZINC13532008isolinderalactone8,12-epoxy-1(10),4,7,11-germacratetraen-15,6-olideNeolinderalactone(1R,8Z)-3,8-Dimethyl-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-13-one(R,10E)-4,8,9,12-Tetrahydro-3,11-dimethyl-6H-4,7-methenofuro[3,2-c]oxacycloundecin-6-one
Cross References
Trusted external identifiers retained for this final record.
Cas
728-61-026379-18-0
Herb
HBIN013539HBIN033304HBIN036679HBIN013538HBIN036678
Npass
NPC22028
Tcmid
128621541924774
Tcmsp
MOL010905MOL010915
Sym Map
SMIT00802SMIT00346SMIT02285
Tcm Id
1584318323739923617400
Pub Chem
126970111645019112311262
Tcmbank
TCMBANKIN041935TCMBANKIN060036TCMBANKIN005158TCMBANKIN043806
Etcm Ingredient
Linderalactoneneolinderalactone
Itcmdb Generated
ITX-INGREDIENT-BF6884631C62ITX-INGREDIENT-5FBF24032527
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.9477
Jx
2.03675
Jy
2.1186
Bic
0.84489
Cic
0.22222
Phi
2.70892
Sic
0.9467
Log D
3.391
Sc 0
18
Sc 1
20
Sc 2
29
Type
Other ingredients
Alog P
3.391
Chi 0
12.6983
Chi 1
8.64786
Chi 2
8.13268
In Ch I
InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h4,7-8,13H,3,5-6H2,1-2H3/b9-4+/t13-/m1/s1
Mol Wt
244.29
Pmi X
139.606
Cas Id
728-61-0
Energy
69.72
Sc 3 C
7
Sc 3 P
39
Smiles
CC1=CCCC2=CC(C3=C(C1)OC=C3C)OC2=O
Zagreb
98
37 Flag
37
Chi 3 C
1.37119
Chi 3 P
6.80025
Chi V 0
10.6555
Chi V 1
6.29071
Chi V 2
5.0393
C Count
15
Kappa 1
13.005
Kappa 2
5.17479
Kappa 3
2.52465
Mol Log P
3.394920000000002
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
69.708
Chi 3 Ch
0
Dipole X
2.86418
Dipole Y
-1.15174
Dipole Z
-0.85674
Iac Mean
1.34163
In Ch Ikey
LWCKQMHMTSRRAA-QGQQYVBWSA-N
Is Chiral
0
Ob Score
69.58469.5840976869.58409873.258834;69.584098
Suppress
0
Admet Bbb
0.281
Chi V 3 C
0.70456
Chi V 3 P
3.58234
Es Sum D O
11.768
Es Sum T N
0
E Adj Equ
238.874
E Adj Mag
339.763
Hba Count
3
Hbd Count
0
Iac Total
45.6155
Jurs Rasa
0.77384
Jurs Rncg
0.26166
Jurs Rncs
4.4858
Jurs Rpcg
0.50062
Jurs Rpcs
2.53919
Jurs Rpsa
0.22615
Jurs Sasa
394.82
Jurs Tasa
305.531
Jurs Tpsa
89.2889
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
61.5372
Shadow Xz
43.5097
Shadow Yz
38.8938
Shadow Nu
1.6764
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/5.理气药(22-22)/乌药/structure/linderalactone.mol2
Reference
1521
Chi V 3 Ch
0
Dipole Mag
3.20375
Es Sum Aa N
0
Es Sum Aa O
5.613
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
5.442
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.4787
Kappa 2 Am
4.24791
Kappa 3 Am
1.98331
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.745
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.986
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.117
Es Sum Dss C
1.886
Es Sum S Ch3
4.092
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-225.268
Jurs Dpsa 3
38.3702
Jurs Fnsa 1
0.78527
Jurs Fnsa 2
-0.96473
Jurs Fnsa 3
-0.08362
Jurs Fpsa 1
0.21472
Jurs Fpsa 2
0.12406
Jurs Fpsa 3
0.01356
Jurs Pnsa 1
310.044
Jurs Pnsa 2
-380.891
Jurs Pnsa 3
-33.0135
Jurs Ppsa 1
84.7757
Jurs Ppsa 3
5.35675
Jurs Wnsa 1
122.411
Jurs Wnsa 2
-150.383
Jurs Wnsa 3
-13.0344
Jurs Wpsa 1
33.4711
Jurs Wpsa 3
2.11495
Num Pi Bonds
0
Admet Psa 2 D
38.785
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.438
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.258
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
3.391
Admet Ext Ppb
2.76644
Drug Likeness
0.518
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
3
Es Count S Ch3
2
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
3
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
18
Rad Of Gyration
2.2242
Shadow Xyfrac
0.68391
Shadow Xzfrac
0.744
Shadow Yzfrac
0.72463
Strain Energy
12.44
Es Count Ss Ch2
3
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
244.11
Molecular Sasa
434.119
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
9.90138
Shadow Ylength
9.08743
Shadow Zlength
5.90633
Admet Bbb Level
1
Isomeric Smiles
C/C/1=C\CCC2=C[C@H](C3=C(C1)OC=C3C)OC2=O
Molecular Savol
380.878
Molecule Weight
244.31
Num Atom Classes
18
Num Bridge Bonds
13
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.14576
Admet Solubility
-4.81
Canonical Smiles
CC1=CCCC2=CC(C3=C(C1)OC=C3C)OC2=O
Minimized Energy
57.28
Molecular Weight
244.110
Molecular Volume
203.05
Molecular Weight
244.29
Molecule Formula
C15H16O3
Num Macro Chains
0
Molecular Formula
C15H16O3
Molecular Formula
C15H16O3
Molecular Formula
C15H16O3
Num Rotatable Bonds
0
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
66.26
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.776
Admet Ext Hepatotoxic
-1.26001
Admet Unknown Alog P98
0
Molecular Surface Area
250.91
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
3
Molecular Polar Surface Area
39.44
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.152
Admet Ext Ppb Applicability#Md
13.2271
Fda Maximum Daily Dose (Fdamdd)
0.109
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.8439
Admet Ext Ppb Applicability#Mdpvalue
0.002505
Molecular Fractional Polar Surface Area
0.157
Admet Ext Hepatotoxic Applicability#Md
12.6082
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.2e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.713