ITCMDBv1
IngredientID 1900

2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4,4]-non-3-ene

C13H12O2

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Herb: 3Ingredient: 1Target: 4Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1900
Core Entity Id
5299
Source Entity Count
1
Preferred Name
2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4,4]-non-3-ene
Name En
Pubchem Id
103031
Smiles Canonical
CC#CC#CC=C1C=CC2(O1)CCCO2
Molecular Formula
C13H12O2
Molecular Weight
200.2370
Inchikey
WTRXKCNFPMTAJV-BWODNOAJSA-N
Inchi
InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3
Isomeric Smiles
CC#CC#C/C=C/1\C=C[C@]2(O1)CCCO2
Cas Id
Ob Score
94.8200
Mol Logp
1.9901
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.5570
Polar Surface Area
34.1400
Molecular Volume
187.9600
Alogp
2.8920

Names

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

Name
2-(Hexa-2,4-Diyn-1-Ylidene)-1,6-Dioxa-Spiro[4,4]Non-3-Ene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-(Hexa-2,4-Diyn-1-Ylidene)-1,6-Dioxa-Spiro[4,4]Non-3-Ene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(Hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4,4]non-3-ene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(Hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4,4]non-3-ene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxa-spiro[4,4]non-3-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxa-spiro[4,4]non-3-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
母菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mayweed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(8E)-8-hexa-2,4-diynylidenespiro[4.4]non-6-ene-4,9-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(8E)-8-hexa-2,4-diynylidenespiro[4.4]non-6-ene-4,9-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
16863-61-9
Role
alias
Source
HERB_v2
Preferred
No
Name
16863-61-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,4-hexadiynylidene)-1,6-dioxaspiro[4.4]non-3-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2,4-hexadiynylidene)-1,6-dioxaspiro[4.4]non-3-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxa-spiro[4,4]non-3-ene
Role
alias
Source
TCMBank
Preferred
No
Name
2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]non-3-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]non-3-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Deoxy-2,3-dihydromycosinol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Deoxy-2,3-dihydromycosinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSWAM
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSWAM
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:228966
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228966
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL445872
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL445872
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90937513
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90937513
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 240-885-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 240-885-2
Role
alias
Source
HERB_v2
Preferred
No
Name
En-yn-dicycloether
Role
alias
Source
itcmdb_public
Preferred
No
Name
En-yn-dicycloether
Role
alias
Source
HERB_v2
Preferred
No
Name
tonghaosu
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-(Hexa-2,4-Diyn-1-Ylidene)-1,6-Dioxa-Spiro[4,4]Non-3-Ene2-(Hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4,4]non-3-ene母菊MU JUMayweed(8E)-8-hexa-2,4-diynylidenespiro[4.4]non-6-ene-4,9-dione16863-61-92-(2,4-hexadiynylidene)-1,6-dioxaspiro[4.4]non-3-ene2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]non-3-ene2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene4-Deoxy-2,3-dihydromycosinolAC1NSWAMCHEBI:228966CHEMBL445872DTXSID90937513EINECS 240-885-2En-yn-dicycloethertonghaosu

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005671HBIN005672
Npass
NPC106253NPC223804
Tcmid
310959495
Tcmsp
MOL005216
Sym Map
SMIT00884
Pub Chem
10303144575220
Tcmbank
TCMBANKIN039186TCMBANKIN044764TCMBANKIN058666
Etcm Ingredient
2-(Hexa-2,4-diyn-1-ylidene)-1,6-dioxa-spiro[4,4]non-3-ene2-(Hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4,4]non-3-ene
Itcmdb Generated
ITX-INGREDIENT-10E972A12467ITX-INGREDIENT-C86661477292ITX-INGREDIENT-F098B9855CAF

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.61687
Jx
2.21753
Jy
2.25828
Bic
0.76947
Cic
0.47058
Phi
2.98122
Sic
0.88487
Log D
2.892
Sc 0
17
Sc 1
18
Sc 2
25
Type
Other ingredients
Alog P
2.892
Chi 0
12.3031
Chi 1
8.20434
Chi 2
6.9632
In Ch I
InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3/b12-7+/t13-/m1/s1
Mol Wt
200.2369999999999
Pmi X
44.7373
Energy
88.19
Sc 3 C
7
Sc 3 P
35
Smiles
CC#CC#CC=C1C=CC2(O1)CCCO2[C@@]12(C([H])=C([H])\C(=C([H])/C#CC#CC([H])([H])[H])\C1=O)C(=O)C([H])([H])C([H])([H])C2([H])[H]
Zagreb
86
Chi 3 C
1.06183
Chi 3 P
6.2838
Chi V 0
9.66986
Chi V 1
5.60338
Chi V 2
4.15455
Kappa 1
13.4321
Kappa 2
5.76
Kappa 3
2.55999
Mol Log P
1.9901
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
69.109
Chi 3 Ch
0
Dipole X
-2.30024
Dipole Y
-3.38306
Dipole Z
-0.10236
Iac Mean
1.28477
In Ch Ikey
WTRXKCNFPMTAJV-BWODNOAJSA-NWTRXKCNFPMTAJV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
94.8294.820010794.820011
Suppress
0
Tcm Name
母菊
Admet Bbb
0.192
Chi V 3 C
0.57121
Chi V 3 P
3.17464
Es Sum D O
23.921
Es Sum T N
0
E Adj Equ
201.058
E Adj Mag
282.193
Hba Count
2
Hbd Count
0
Iac Total
37.2585
Jurs Rasa
0.86332
Jurs Rncg
0.31044
Jurs Rncs
9.57986
Jurs Rpcg
0.37943
Jurs Rpcs
2.38274
Jurs Rpsa
0.13667
Jurs Sasa
443.705
Jurs Tasa
383.061
Jurs Tpsa
60.6447
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
68.5724
Shadow Xz
55.1171
Shadow Yz
23.6999
Shadow Nu
3.28803
Tcm Name2
MU JU
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/3823.mol2/TCM_database/2007_3d_all/09496.mol2
Reference
66, 1521
Chi V 3 Ch
0
Dipole Mag
4.09226
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
0
Es Sum T Ch
0
Es Sum Ts C
10.573
Kappa 1 Am
11.4261
Kappa 2 Am
4.43551
Kappa 3 Am
1.83157
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
2
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
4.992
Es Sum Dss C
0.465
Es Sum S Ch3
1.703
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-279.951
Jurs Dpsa 3
31.1643
Jurs Fnsa 1
0.81546
Jurs Fnsa 2
-0.78324
Jurs Fnsa 3
-0.06391
Jurs Fpsa 1
0.18453
Jurs Fpsa 2
0.0877
Jurs Fpsa 3
0.00632
Jurs Pnsa 1
361.828
Jurs Pnsa 2
-347.526
Jurs Pnsa 3
-28.3559
Jurs Ppsa 1
81.8774
Jurs Ppsa 3
2.80846
Jurs Wnsa 1
160.545
Jurs Wnsa 2
-154.199
Jurs Wnsa 3
-12.5817
Jurs Wpsa 1
36.3294
Jurs Wpsa 3
1.24613
Num Pi Bonds
0
Tcm Name En
MayweedMayweed
Admet Psa 2 D
34.601
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
0
Es Count T Ch
0
Es Count Ts C
4
Es Sum Ss Ch2
1.95
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.858
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
2.892
Admet Ext Ppb
-0.317117
Drug Likeness
0.557
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
3
Es Count Dss C
3
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 Hacceptors
2
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
10
Organic Count
17
Rad Of Gyration
3.61746
Shadow Xyfrac
0.6102
Shadow Xzfrac
0.66126
Shadow Yzfrac
0.69343
Strain Energy
48.42
Es Count Ss Ch2
3
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
224.084
Molecular Sasa
420.285
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.5548
Shadow Ylength
6.7881
Shadow Zlength
5.03487
Admet Bbb Level
1
Isomeric Smiles
CC#CC#C/C=C/1\C=C[C@]2(O1)CCCO2CC#CC#CC=C1C=CC2(O1)CCCO2
Molecular Savol
370.946
Molecule Weight
224.27
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.875768
Admet Solubility
-3.902
Canonical Smiles
CC#CC#CC=C1C=CC2(O1)CCCO2
Herb Alias Names
16863-61-92-(2,4-hexadiynylidene)-1,6-dioxaspiro[4.4]non-3-ene2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene2-(2,4-Hexadiynylidene)-1,6-dioxaspiro(4.4)non-3-eneEn-yn-dicycloetherEINECS 240-885-22-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]non-3-ene4-Deoxy-2,3-dihydromycosinolDTXSID90937513CHEBI:228966
Minimized Energy
39.77
Molecular Weight
200.080224.080
Molecular Volume
187.96
Molecular Weight
200.23224.255
Molecule Formula
C15H12O2
Num Macro Chains
0
Molecular Formula
C13H12O2C15H12O2
Molecular Formula
C13H12O2C15H12O2
Molecular Formula
C13H12O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
70.3297
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.597
Admet Ext Hepatotoxic
-4.49518
Admet Unknown Alog P98
0
Molecular Surface Area
237.63
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
34.14
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.167
Admet Ext Ppb Applicability#Md
7.8093
Fda Maximum Daily Dose (Fdamdd)
0.8990.906
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.7121
Admet Ext Ppb Applicability#Mdpvalue
0.999997
Molecular Fractional Polar Surface Area
0.143
Admet Ext Hepatotoxic Applicability#Md
10.8753
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.037227
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.009146
Quantitative Estimate Of Drug Likeness（Qed）
0.3570.557