ITCMDBv1
IngredientID 1707

2-(butyn-2-ylidene)-delta3-dihydrofuran[5-spiro-2']-tetrahydrofuran

C11H14O2

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1707
Core Entity Id
5086
Source Entity Count
1
Preferred Name
2-(butyn-2-ylidene)-delta3-dihydrofuran[5-spiro-2']-tetrahydrofuran
Name En
Pubchem Id
Smiles Canonical
Molecular Formula
C11H14O2
Molecular Weight
178.2280
Inchikey
Inchi
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
1.9300
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
Polar Surface Area
18.4600
Molecular Volume
159.4900
Alogp
1.9300

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
2-(Butyn-2-Ylidene)-Delta3-Dihydrofuran[5-Spiro-2']-Tetrahydrofuran
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-(Butyn-2-Ylidene)-Delta3-Dihydrofuran[5-Spiro-2']-Tetrahydrofuran
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(Butyn-2-ylidene)-Delta3-dihydrofuran[5-spiro-2']-tetrahydrofuran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(butyn-2-ylidene)-delta3-dihydrofuran[5-spiro-2']-tetrahydrofuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(butyn-2-ylidene)-delta3-dihydrofuran[5-spiro-2']-tetrahydrofuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(butyn-2-ylidene)-delta3-dihydrofuran[5-spiro-2']-tetrahydrofuran
Role
preferred
Source
itcmdb_public
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005432
Tcmid
30697
Sym Map
SMIT19116
Tcmbank
TCMBANKIN039543
Etcm Ingredient
2-(Butyn-2-ylidene)-Delta3-dihydrofuran[5-spiro-2']-tetrahydrofuran
Itcmdb Generated
ITX-INGREDIENT-36C1882B6B8C

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.9312
Jx
1.95159
Jy
2.05273
Bic
0.71712
Cic
0.76923
Phi
2.39027
Sic
0.79212
Log D
1.93
Sc 0
13
Sc 1
14
Sc 2
19
Type
Other ingredients
Alog P
1.93
Chi 0
9.14841
Chi 1
6.34606
Chi 2
5.45816
Pmi X
21.1516
Energy
51.36
Sc 3 C
5
Sc 3 P
24
Zagreb
66
Chi 3 C
0.91123
Chi 3 P
4.43474
Chi V 0
7.92937
Chi V 1
4.78905
Chi V 2
3.46974
Kappa 1
9.55102
Kappa 2
4.02216
Kappa 3
2.08333
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
52.933
Chi 3 Ch
0
Dipole X
-0.76799
Dipole Y
-1.71049
Dipole Z
-1.13769
Iac Mean
1.29723
Is Chiral
0
Suppress
0
Admet Bbb
0.16
Chi V 3 C
0.4053
Chi V 3 P
2.51402
Es Sum D O
0
Es Sum T N
0
E Adj Equ
139.065
E Adj Mag
199.421
Hba Count
2
Hbd Count
0
Iac Total
35.0252
Jurs Rasa
0.89173
Jurs Rncg
0.40239
Jurs Rncs
8.968
Jurs Rpcg
0.5524
Jurs Rpcs
0
Jurs Rpsa
0.10826
Jurs Sasa
366.188
Jurs Tasa
326.543
Jurs Tpsa
39.6441
Num Atoms
13
Num Bonds
14
Num Rings
2
Shadow Xy
52.3044
Shadow Xz
45.0918
Shadow Yz
20.4518
Shadow Nu
2.6193
V Adj Equ
109.466
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/1039.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.19314
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
11.348
Es Sum T Ch
0
Es Sum Ts C
5.73
Kappa 1 Am
8.80225
Kappa 2 Am
3.53018
Kappa 3 Am
1.76901
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
1.857
Es Sum Dss C
0.982
Es Sum S Ch3
1.827
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-91.3307
Jurs Dpsa 3
21.4318
Jurs Fnsa 1
0.6247
Jurs Fnsa 2
-0.54245
Jurs Fnsa 3
-0.04989
Jurs Fpsa 1
0.37529
Jurs Fpsa 2
0.11815
Jurs Fpsa 3
0.00864
Jurs Pnsa 1
228.759
Jurs Pnsa 2
-198.638
Jurs Pnsa 3
-18.2658
Jurs Ppsa 1
137.428
Jurs Ppsa 3
3.16597
Jurs Wnsa 1
83.7687
Jurs Wnsa 2
-72.7388
Jurs Wnsa 3
-6.68872
Jurs Wpsa 1
50.3246
Jurs Wpsa 3
1.15934
Num Pi Bonds
0
Admet Psa 2 D
17.86
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
2
Es Sum Ss Ch2
4.946
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.277
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
1.93
Admet Ext Ppb
-1.04714
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
1
Es Count S Ch3
1
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
14
Num Ring Bonds
10
Organic Count
13
Rad Of Gyration
2.65364
Shadow Xyfrac
0.70948
Shadow Xzfrac
0.6659
Shadow Yzfrac
0.72664
Strain Energy
20.14
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
178.099
Molecular Sasa
370.199
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3179
Shadow Ylength
5.53548
Shadow Zlength
5.08452
Admet Bbb Level
1
Molecular Savol
320.094
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.2889
Admet Solubility
-2.853
Minimized Energy
31.22
Molecular Weight
178.100
Molecular Volume
159.49
Molecular Weight
178.228
Num Macro Chains
0
Molecular Formula
C11H14O2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
28.7127
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.685
Admet Ext Hepatotoxic
-6.62384
Admet Unknown Alog P98
0
Molecular Surface Area
191.72
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
18.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.077
Admet Ext Ppb Applicability#Md
9.99637
Fda Maximum Daily Dose (Fdamdd)
0.358
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.8286
Admet Ext Ppb Applicability#Mdpvalue
0.905471
Molecular Fractional Polar Surface Area
0.096
Admet Ext Hepatotoxic Applicability#Md
9.72817
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004251
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.15552
Quantitative Estimate Of Drug Likeness（Qed）
0.529