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Herb: 3Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35980
- Core Entity Id
- 43182
- Source Entity Count
- 1
- Preferred Name
- Tulipane
- Name En
- Pubchem Id
- 68352
- Smiles Canonical
- C=C1CCOC1=O
- Molecular Formula
- C5H6O2
- Molecular Weight
- 98.1010
- Inchikey
- GSLDEZOOOSBFGP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2
- Isomeric Smiles
- C=C1CCOC1=O
- Cas Id
- 547-65-9
- Ob Score
- 75.1606
- Mol Logp
- 0.4895
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3250
- Polar Surface Area
- 26.3000
- Molecular Volume
- 78.2000
- Alogp
- 0.7530
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tulipane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tulipane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tulipane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tulipane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
.alpha.-Methylene-.gamma.-butyrolactone
Role
alias
Source
TCMBank
Preferred
No
Name
2(3H)-Furanone, dihydro-3-methylene-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(3H)-Furanone, dihydro-3-methylene-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(3H)-Furanone, dihydro-3-methylene-
Role
alias
Source
TCMBank
Preferred
No
Name
2-methylenebutyrolactone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methylenebutyrolactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
226416_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methylenedihydro-2(3H)-furanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylenedihydro-2(3H)-furanone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylenedihydro-2(3H)-furanone
Role
alias
Source
TCMBank
Preferred
No
Name
3-methylene-2-tetrahydrofuranone
Role
alias
Source
TCMBank
Preferred
No
Name
3-methylenedihydrofuran-2(3H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-methylenedihydrofuran-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methylenedihydrofuran-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methylenetetrahydrofuran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-methylideneoxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methylideneoxolan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-methylideneoxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
547-65-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
547-65-9
Role
alias
Source
TCMBank
Preferred
No
Name
547-65-9
Role
alias
Source
HERB_v2
Preferred
No
Name
66735_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-63021
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS340092
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydro-3-methylene-2(3H)-furanone
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-931-6
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H
Role
alias
Source
TCMBank
Preferred
No
Name
LMSV-6
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 205367
Role
alias
Source
TCMBank
Preferred
No
Name
Securolide
Role
alias
Source
TCMBank
Preferred
No
Name
Tulipalin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tulipalin A
Role
alias
Source
TCMBank
Preferred
No
Name
Tulipalin A
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC01740871
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Methylene butyrolactone
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Methylene butyrolactone
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Methylene butyrolactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Methylene-gamma-butyrolactone
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Methylene-gamma-butyrolactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
tulipalin
Role
alias
Source
TCMBank
Preferred
No
Name
Tulipalin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
.alpha.-Methylene-.gamma.-butyrolactone2(3H)-Furanone, dihydro-3-methylene-2-methylenebutyrolactone226416_ALDRICH3-Methylenedihydro-2(3H)-furanone3-methylene-2-tetrahydrofuranone3-methylenedihydrofuran-2(3H)-one3-methylenetetrahydrofuran-2-one3-methylideneoxolan-2-one547-65-966735_FLUKAAI3-63021AIDS340092Dihydro-3-methylene-2(3H)-furanoneEINECS 208-931-6InChI=1/C5H6O2/c1-4-2-3-7-5(4)6/h1-3HLMSV-6NSC 205367SecurolideTulipalin AZINC01740871alpha-Methylene butyrolactonealpha-Methylene-gamma-butyrolactonetulipalin
Cross References
Trusted external identifiers retained for this final record.
Cas
547-65-9
Herb
HBIN047339HBIN047340
Npass
NPC40805
Tcmid
22086
Tcmsp
MOL013127
Sym Map
SMIT13820SMIT18108
Tcm Id
24166317
Pub Chem
68352
Tcmbank
TCMBANKIN058019TCMBANKIN054796
Etcm Ingredient
Tulipalin
Itcmdb Generated
ITX-INGREDIENT-682D355C4028ITX-INGREDIENT-AB2C5063BB3B
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.95021
Jx
2.51619
Jy
2.69537
Bic
0.61522
Cic
0.85714
Phi
0.94666
Sic
0.69467
Log D
0.753
Sc 0
7
Sc 1
7
Sc 2
9
Type
Other ingredients
Alog P
0.753
Chi 0
5.27602
Chi 1
3.30453
Chi 2
2.88547
In Ch I
InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2
Mol Wt
98.10099999999998
Pmi X
17.9579
Cas Id
547-65-9
Energy
17.85
Sc 3 C
2
Sc 3 P
10
Smiles
C=C1CCOC1=O
Zagreb
32
Chi 3 C
0.4714
Chi 3 P
2.29033
Chi V 0
3.93781
Chi V 1
2.15403
Chi V 2
1.48947
Kappa 1
5.14285
Kappa 2
1.85185
Kappa 3
0.95999
Mol Log P
0.4895
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
24.685
Chi 3 Ch
0
Dipole X
0.74691
Dipole Y
-0.89584
Dipole Z
0.00039
Iac Mean
1.46048
In Ch Ikey
GSLDEZOOOSBFGP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
75.1605587575.16055975.161
Suppress
0
Tcm Name
郁金香
Admet Bbb
-0.336
Chi V 3 C
0.16666
Chi V 3 P
0.92567
Es Sum D O
10.252
Es Sum T N
0
E Adj Equ
46.482
E Adj Mag
75.0586
Hba Count
2
Hbd Count
0
Iac Total
18.9863
Jurs Rasa
0.64684
Jurs Rncg
0.4708
Jurs Rncs
11.5014
Jurs Rpcg
0.77754
Jurs Rpcs
7.69965
Jurs Rpsa
0.35315
Jurs Sasa
233.743
Jurs Tasa
151.195
Jurs Tpsa
82.5477
Num Atoms
7
Num Bonds
7
Num Rings
1
Shadow Xy
29.1726
Shadow Xz
17.4786
Shadow Yz
15.705
Shadow Nu
1.93555
Tcm Name2
YU JIN XIANG
V Adj Equ
42.2929
V Adj Mag
53.303
Mol2 Path
/TCM_database/2003_3d_all/8694.mol2
Reference
5
Chi V 3 Ch
0
Dipole Mag
1.16636
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
4.526
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
4.52698
Kappa 2 Am
1.46381
Kappa 3 Am
0.69463
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
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
3.46
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.361
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-33.7594
Jurs Dpsa 3
31.4744
Jurs Fnsa 1
0.57221
Jurs Fnsa 2
-0.37925
Jurs Fnsa 3
-0.10991
Jurs Fpsa 1
0.42778
Jurs Fpsa 2
0.15847
Jurs Fpsa 3
0.02474
Jurs Pnsa 1
133.751
Jurs Pnsa 2
-88.6465
Jurs Pnsa 3
-25.6897
Jurs Ppsa 1
99.9918
Jurs Ppsa 3
5.7847
Jurs Wnsa 1
31.2634
Jurs Wnsa 2
-20.7205
Jurs Wnsa 3
-6.00479
Jurs Wpsa 1
23.3724
Jurs Wpsa 3
1.35213
Num Pi Bonds
0
Tcm Name En
Common Tulip
Admet Psa 2 D
26.23
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.232
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
0.753
Admet Ext Ppb
-2.0242
Drug Likeness
0.325
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
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
0
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
2
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
5
Organic Count
7
Rad Of Gyration
1.20613
Shadow Xyfrac
0.72922
Shadow Xzfrac
0.78114
Shadow Yzfrac
0.75985
Strain Energy
5.03
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
98.0368
Molecular Sasa
250.576
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.58099
Shadow Ylength
6.07884
Shadow Zlength
3.40004
Admet Bbb Level
2
Isomeric Smiles
C=C1CCOC1=O
Molecular Savol
220.447
Molecule Weight
98.11
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.65792
Admet Solubility
-1.265
Canonical Smiles
C=C1CCOC1=O
Herb Alias Names
547-65-9alpha-Methylene-gamma-butyrolactoneTulipalin A2-methylenebutyrolactone3-Methylenedihydro-2(3H)-furanone3-methylideneoxolan-2-one3-methylenedihydrofuran-2(3H)-onealpha-Methylene butyrolactone2(3H)-Furanone, dihydro-3-methylene-
Minimized Energy
12.82
Molecular Weight
98.040
Molecular Volume
78.2
Molecular Weight
98.1
Num Macro Chains
0
Molecular Formula
C5H6O2
Molecular Formula
C5H6O2
Molecular Formula
C5H6O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
7
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.32
Admet Ext Hepatotoxic
-4.22138
Admet Unknown Alog P98
0
Molecular Surface Area
105.52
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.197
Admet Ext Ppb Applicability#Md
10.7082
Fda Maximum Daily Dose (Fdamdd)
0.026
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.0621
Admet Ext Ppb Applicability#Mdpvalue
0.637385
Molecular Fractional Polar Surface Area
0.249
Admet Ext Hepatotoxic Applicability#Md
7.82322
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.106751
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.926263
Quantitative Estimate Of Drug Likeness（Qed）
0.325