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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27296
- Core Entity Id
- 33524
- Source Entity Count
- 1
- Preferred Name
- Neoaristolacton
- Name En
- Pubchem Id
- 5315198
- Smiles Canonical
- C/C1=C\CCC2=C[C@H](C/C(C)=C/CC1)OC2=O
- Molecular Formula
- C15H20O2
- Molecular Weight
- 232.3230
- Inchikey
- JOQILOMKLDOWGX-GNXRPPCSSA-N
- Inchi
- InChI=1S/C15H20O2/c1-11-5-3-7-12(2)9-14-10-13(8-4-6-11)15(16)17-14/h6-7,10,14H,3-5,8-9H2,1-2H3/b11-6+,12-7+
- Isomeric Smiles
- C/C/1=C\CCC2=CC(C/C(=C/CC1)/C)OC2=O
- Cas Id
- Ob Score
- Mol Logp
- 3.6949
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4700
- Polar Surface Area
- 26.3000
- Molecular Volume
- 206.1400
- Alogp
- 4.1050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neoaristolacton
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Neoaristolacton
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neoaristolacton
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neoaristolacton
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neoaristolacton
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neoaristolacton
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
变色马兜铃; 绵毛马兜铃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BIAN SE MA DOU LING; MIAN MAO MA DOU LING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Versicolorous Dutchmanspipe; Wooly Dutchmanspipe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4E,8E)-5,9-DIMETHYL-12-OXABICYCLO[9.2.1]TETRADECA-1(14),4,8-TRIEN-13-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
(4E,8E)-5,9-DIMETHYL-12-OXABICYCLO[9.2.1]TETRADECA-1(14),4,8-TRIEN-13-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-Oxabicyclo(9.2.1)tetradeca-1(14),4,8-trien-13-one, 5,9-dimethyl-, (E,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-Oxabicyclo(9.2.1)tetradeca-1(14),4,8-trien-13-one, 5,9-dimethyl-, (E,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
136315-17-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
136315-17-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Neo-aristolactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neo-aristolactone
Role
alias
Source
HERB_v2
Preferred
No
Name
Versicolactone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Versicolactone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
绵毛马兜铃;变色马兜铃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MIAN MAO MA DOU LING;MIAN MAO DOU LING;BIAN SE MA DOU LING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wooly Dutchmanspipe;Versicolorous Dutchmanspipe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEBI:202642
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4449926
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(2-oxopropyl)phenyl]methyl]-3-(4-methoxyphenyl)-5-oxouran-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
变色马兜铃; 绵毛马兜铃BIAN SE MA DOU LING; MIAN MAO MA DOU LINGVersicolorous Dutchmanspipe; Wooly Dutchmanspipe(4E,8E)-5,9-DIMETHYL-12-OXABICYCLO[9.2.1]TETRADECA-1(14),4,8-TRIEN-13-ONE12-Oxabicyclo(9.2.1)tetradeca-1(14),4,8-trien-13-one, 5,9-dimethyl-, (E,E)-136315-17-8Neo-aristolactoneVersicolactone A绵毛马兜铃;变色马兜铃MIAN MAO MA DOU LING;MIAN MAO DOU LING;BIAN SE MA DOU LINGWooly Dutchmanspipe;Versicolorous DutchmanspipeCHEBI:202642CHEMBL4449926methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(2-oxopropyl)phenyl]methyl]-3-(4-methoxyphenyl)-5-oxouran-2-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036553HBIN047858
Npass
NPC88456NPC245905
Tcmid
2543622406
Sym Map
SMIT18863
Pub Chem
5315198139584625
Tcmbank
TCMBANKIN056731TCMBANKIN051935
Etcm Ingredient
NeoaristolactonVersicolactone A
Itcmdb Generated
ITX-INGREDIENT-10F2F29B1193ITX-INGREDIENT-42513E66431CITX-INGREDIENT-2B632297EA00ITX-INGREDIENT-A140D619E0B2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.38158
Jx
2.1059
Jy
2.16094
Bic
0.75829
Cic
0.70588
Phi
3.95081
Sic
0.8273
Log D
4.105
Sc 0
17
Sc 1
18
Sc 2
24
Type
Other ingredients
Alog P
4.105
Chi 0
12.2507
Chi 1
8.14786
Chi 2
7.38264
In Ch I
InChI=1S/C15H20O2/c1-11-5-3-7-12(2)9-14-10-13(8-4-6-11)15(16)17-14/h6-7,10,14H,3-5,8-9H2,1-2H3/b11-6+,12-7+
Mol Wt
232.323
Pmi X
133.738
Energy
37.28
Sc 3 C
5
Sc 3 P
28
Smiles
C1([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])C2=C([H])[C@@]([H])(OC2=O)C([H])([H])\C(\C([H])([H])[H])=C([H])\C1([H])[H]
Zagreb
84
Chi 3 C
1.18384
Chi 3 P
5.54732
Chi V 0
10.6614
Chi V 1
6.37871
Chi V 2
5.01809
Kappa 1
13.4321
Kappa 2
6.25
Kappa 3
4
Mol Log P
3.694900000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
71.147
Chi 3 Ch
0
Dipole X
-4.37622
Dipole Y
0.31536
Dipole Z
0.25521
Iac Mean
1.23534
In Ch Ikey
JOQILOMKLDOWGX-GNXRPPCSSA-N
Is Chiral
0
Suppress
0
Tcm Name
变色马兜铃; 绵毛马兜铃
Admet Bbb
0.7
Chi V 3 C
0.6482
Chi V 3 P
3.36878
Es Sum D O
11.615
Es Sum T N
0
E Adj Equ
196.08
E Adj Mag
268.078
Hba Count
2
Hbd Count
0
Iac Total
45.7079
Jurs Rasa
0.79941
Jurs Rncg
0.26916
Jurs Rncs
5.99861
Jurs Rpcg
0.71781
Jurs Rpcs
6.41475
Jurs Rpsa
0.20058
Jurs Sasa
400.318
Jurs Tasa
320.022
Jurs Tpsa
80.2958
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
64.4623
Shadow Xz
39.3352
Shadow Yz
37.3057
Shadow Nu
1.93208
Tcm Name2
BIAN SE MA DOU LING; MIAN MAO MA DOU LING
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/6175.mol2
Reference
209, 215
Chi V 3 Ch
0
Dipole Mag
4.39498
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
5.342
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.3107
Kappa 2 Am
5.45573
Kappa 3 Am
3.40129
Num Hdonors
0
Num Chains
3
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
0
Es Sum Dds N
0
Es Sum Ds Ch
6.509
Es Sum Dss C
3.465
Es Sum S Ch3
4.281
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-347.182
Jurs Dpsa 3
36.4251
Jurs Fnsa 1
0.93363
Jurs Fnsa 2
-1.05609
Jurs Fnsa 3
-0.08102
Jurs Fpsa 1
0.06636
Jurs Fpsa 2
0.02671
Jurs Fpsa 3
0.00997
Jurs Pnsa 1
373.75
Jurs Pnsa 2
-422.771
Jurs Pnsa 3
-32.4315
Jurs Ppsa 1
26.5679
Jurs Ppsa 3
3.9936
Jurs Wnsa 1
149.619
Jurs Wnsa 2
-169.243
Jurs Wnsa 3
-12.9829
Jurs Wpsa 1
10.6356
Jurs Wpsa 3
1.59871
Num Pi Bonds
0
Tcm Name En
Versicolorous Dutchmanspipe; Wooly Dutchmanspipe
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
4.816
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.03
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
4.105
Admet Ext Ppb
2.60882
Drug Likeness
0.47
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
4
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
2
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
15
Organic Count
17
Rad Of Gyration
2.30304
Shadow Xyfrac
0.61773
Shadow Xzfrac
0.68733
Shadow Yzfrac
0.69071
Strain Energy
12.81
Es Count Ss Ch2
5
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
232.146
Molecular Sasa
447.55
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
10.5153
Shadow Ylength
9.9239
Shadow Zlength
5.44245
Admet Bbb Level
0
Isomeric Smiles
C/C/1=C\CCC2=CC(C/C(=C/CC1)/C)OC2=O
Molecular Savol
387.826
Num Atom Classes
17
Num Bridge Bonds
15
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.946496
Admet Solubility
-5.133
Canonical Smiles
CC1=CCCC2=CC(CC(=CCC1)C)OC2=O
Herb Alias Names
Neo-aristolactone136315-17-8(4E,8E)-5,9-DIMETHYL-12-OXABICYCLO[9.2.1]TETRADECA-1(14),4,8-TRIEN-13-ONENeoaristolactone12-Oxabicyclo(9.2.1)tetradeca-1(14),4,8-trien-13-one, 5,9-dimethyl-, (E,E)-
Minimized Energy
24.47
Molecular Weight
232.150
Molecular Volume
206.14
Molecular Weight
232.318
Num Macro Chains
0
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
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
0
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.618
Admet Ext Hepatotoxic
-7.89367
Admet Unknown Alog P98
0
Molecular Surface Area
256.87
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
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.11
Admet Ext Ppb Applicability#Md
12.1003
Fda Maximum Daily Dose (Fdamdd)
0.613
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.9915
Admet Ext Ppb Applicability#Mdpvalue
0.07527
Molecular Fractional Polar Surface Area
0.102
Admet Ext Hepatotoxic Applicability#Md
10.4197
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.022489
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.033196
Quantitative Estimate Of Drug Likeness（Qed）
0.682