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Herb: 12Ingredient: 1Target: 4Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13735
- Core Entity Id
- 18436
- Source Entity Count
- 1
- Preferred Name
- (+-)-car-3-ene-2,5-dione
- Name En
- Pubchem Id
- 181910
- Smiles Canonical
- CC1=CC(=O)[C@@H]2[C@H](C1=O)C2(C)C
- Molecular Formula
- C10H12O2
- Molecular Weight
- 164.2040
- Inchikey
- BBRJZZUFDYMNIY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O2/c1-5-4-6(11)7-8(9(5)12)10(7,2)3/h4,7-8H,1-3H3
- Isomeric Smiles
- CC1=CC(=O)C2C(C1=O)C2(C)C
- Cas Id
- Ob Score
- Mol Logp
- 1.3567
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5410
- Polar Surface Area
- 34.1400
- Molecular Volume
- 147.1400
- Alogp
- 1.2910
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+-)-Car-3-ene-2,5-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+-)-car-3-ene-2,5-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+-)-car-3-ene-2,5-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(±)-Car-3-Ene-2,5-Dione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(±)-Car-3-ene-2,5-dione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
细辛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI XIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siebold Wildginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+/-)-Car-3-ene-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7,7-TRIMETHYLBICYCLO[4.1.0]HEPT-3-ENE-2,5-DIONE
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7,7-trimethylbicyclo(4.1.0)hept-3-ene-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6617-34-1
Role
alias
Source
HERB_v2
Preferred
No
Name
6617-34-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo(4.1.0)hept-3-ene-2,5-dione, 3,7,7-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo(4.1.0)hept-3-ene-2,5-dione, 3,7,7-trimethyl-, cis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo(4.1.0)hept-3-ene-2,5-dione, 3,7,7-trimethyl-, cis-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[4.1.0]hept-3-ene-2,5-dione, 3,7,7-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Car-3-ene-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(±)-Car-3-Ene-2,5-Dione细辛XI XINSiebold Wildginger(+/-)-Car-3-ene-2,5-dione3,7,7-TRIMETHYLBICYCLO[4.1.0]HEPT-3-ENE-2,5-DIONE3,7,7-trimethylbicyclo(4.1.0)hept-3-ene-2,5-dione6617-34-1Bicyclo(4.1.0)hept-3-ene-2,5-dione, 3,7,7-trimethyl-Bicyclo(4.1.0)hept-3-ene-2,5-dione, 3,7,7-trimethyl-, cis-Bicyclo[4.1.0]hept-3-ene-2,5-dione, 3,7,7-trimethyl-Car-3-ene-2,5-dione
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019700
Npass
NPC470329
Tcmid
30743
Sym Map
SMIT19126
Pub Chem
181910
Tcmbank
TCMBANKIN006158
Etcm Ingredient
(±)-Car-3-ene-2,5-dione
Itcmdb Generated
ITX-INGREDIENT-9F8EF30A56F3ITX-INGREDIENT-A05AA8F72411ITX-INGREDIENT-A5896CBFD03B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.85538
Jx
2.37278
Jy
2.43095
Bic
0.71384
Cic
0.72957
Phi
1.20236
Sic
0.79649
Log D
1.291
Sc 0
12
Sc 1
13
Sc 2
22
Type
Other ingredients
Alog P
1.291
Chi 0
9.09385
Chi 1
5.45923
Chi 2
5.92232
In Ch I
InChI=1S/C10H12O2/c1-5-4-6(11)7-8(9(5)12)10(7,2)3/h4,7-8H,1-3H3
Mol Wt
164.204
Pmi X
63.027
Energy
70.95
Sc 3 C
9
Sc 3 P
29
Smiles
C1(C([H])([H])[H])=C([H])C(=O)[C@]2([H])[C@@]([H])(C2(C([H])([H])[H])C([H])([H])[H])C1=O
Zagreb
70
Chi 3 C
1.76698
Chi 3 P
4.64998
Chi V 0
7.54854
Chi V 1
4.22363
Chi V 2
4.37067
Kappa 1
8.59171
Kappa 2
2.27272
Kappa 3
1.07015
Mol Log P
1.3567
Sc 3 Ch
1
Version
v1,v2
Alog P Mr
46.16
Chi 3 Ch
0.16666
Dipole X
0.03968
Dipole Y
-0.39632
Dipole Z
0.48076
Iac Mean
1.32501
In Ch Ikey
BBRJZZUFDYMNIY-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
细辛
Admet Bbb
-0.303
Chi V 3 C
1.34865
Chi V 3 P
2.9971
Es Sum D O
22.886
Es Sum T N
0
E Adj Equ
139.811
E Adj Mag
240.215
Hba Count
2
Hbd Count
0
Iac Total
31.8003
Jurs Rasa
0.72049
Jurs Rncg
0.38154
Jurs Rncs
18.1513
Jurs Rpcg
0.40736
Jurs Rpcs
0.98389
Jurs Rpsa
0.2795
Jurs Sasa
320.473
Jurs Tasa
230.899
Jurs Tpsa
89.5742
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
43.3931
Shadow Xz
35.0232
Shadow Yz
29.7279
Shadow Nu
1.51775
Tcm Name2
XI XIN
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/1193.mol2
Reference
2
Chi V 3 Ch
0.16666
Dipole Mag
0.62432
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
0
Kappa 1 Am
7.71484
Kappa 2 Am
1.87021
Kappa 3 Am
0.84486
Num Hdonors
0
Num Chains
5
Num Rings3
1
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
1.498
Es Sum Dss C
0.943
Es Sum S Ch3
5.708
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-241.736
Jurs Dpsa 3
37.3644
Jurs Fnsa 1
0.87715
Jurs Fnsa 2
-0.67693
Jurs Fnsa 3
-0.1093
Jurs Fpsa 1
0.12284
Jurs Fpsa 2
0.04903
Jurs Fpsa 3
0.00729
Jurs Pnsa 1
281.104
Jurs Pnsa 2
-216.936
Jurs Pnsa 3
-35.0276
Jurs Ppsa 1
39.3688
Jurs Ppsa 3
2.33682
Jurs Wnsa 1
90.0864
Jurs Wnsa 2
-69.5222
Jurs Wnsa 3
-11.2254
Jurs Wpsa 1
12.6166
Jurs Wpsa 3
0.74888
Num Pi Bonds
0
Tcm Name En
Siebold Wildginger
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
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.039
Es Sum Sss Nh
0
Es Sum Ssss C
-0.081
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
1.291
Admet Ext Ppb
-1.35182
Drug Likeness
0.541
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
3
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
2
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
8
Organic Count
12
Rad Of Gyration
1.65365
Shadow Xyfrac
0.59255
Shadow Xzfrac
0.61976
Shadow Yzfrac
0.61612
Strain Energy
5.52
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
164.084
Molecular Sasa
304.224
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.26112
Shadow Ylength
7.90732
Shadow Zlength
6.10187
Admet Bbb Level
2
Isomeric Smiles
CC1=CC(=O)C2C(C1=O)C2(C)C
Molecular Savol
265.892
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.60564
Admet Solubility
-2.523
Canonical Smiles
CC1=CC(=O)C2C(C1=O)C2(C)C
Herb Alias Names
3,7,7-TRIMETHYLBICYCLO[4.1.0]HEPT-3-ENE-2,5-DIONECar-3-ene-2,5-dione6617-34-1(+/-)-Car-3-ene-2,5-dione3,7,7-trimethylbicyclo(4.1.0)hept-3-ene-2,5-dioneBicyclo(4.1.0)hept-3-ene-2,5-dione, 3,7,7-trimethyl-Bicyclo[4.1.0]hept-3-ene-2,5-dione, 3,7,7-trimethyl-Bicyclo(4.1.0)hept-3-ene-2,5-dione, 3,7,7-trimethyl-, cis-Bicyclo[4.1.0]hept-3-ene-2,5-dione, 3,7,7-trimethyl-, cis-
Minimized Energy
65.43
Molecular Weight
164.080
Molecular Volume
147.14
Molecular Weight
164.201
Molecule Formula
C10H12O2
Num Macro Chains
0
Molecular Formula
C10H12O2
Molecular Formula
C10H12O2
Molecular Formula
C10H12O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
70.3297
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.754
Admet Ext Hepatotoxic
-2.48354
Admet Unknown Alog P98
0
Molecular Surface Area
179.98
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
0
Molecular Fractional Polar Sasa
0.231
Admet Ext Ppb Applicability#Md
9.4012
Fda Maximum Daily Dose (Fdamdd)
0.343
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.11076
Admet Ext Ppb Applicability#Mdpvalue
0.98402
Molecular Fractional Polar Surface Area
0.189
Admet Ext Hepatotoxic Applicability#Md
7.57477
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.734628
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.963563
Quantitative Estimate Of Drug Likeness（Qed）
0.576