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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6759
- Core Entity Id
- 10692
- Source Entity Count
- 1
- Preferred Name
- Cheliensisin a
- Name En
- Pubchem Id
- 56683717
- Smiles Canonical
- CC(=O)OC1C=CC(=O)OC1C2C(O2)C3=CC=CC=C3
- Molecular Formula
- C15H14O5
- Molecular Weight
- 274.2720
- Inchikey
- AHZVYVPVHRHEHF-MYPMTAMASA-N
- Inchi
- InChI=1S/C15H14O5/c1-9(16)18-11-7-8-12(17)19-14(11)15-13(20-15)10-5-3-2-4-6-10/h2-8,11,13-15H,1H3/t11-,13+,14+,15-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C=CC(=O)O[C@H]1[C@@H]2[C@H](O2)C3=CC=CC=C3
- Cas Id
- Ob Score
- Mol Logp
- 1.5398
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6180
- Polar Surface Area
- 65.1300
- Molecular Volume
- 209.5700
- Alogp
- 1.6130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Acetoxyisogoniothalamin oxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-Acetoxyisogoniothalamin oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-acetoxyisogoniothalamin oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-acetoxyisogoniothalamin oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cheliensisin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cheliensisin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cheliensisin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cheliensisin a;5-acetoxyisogoniothalamin oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
哥纳香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
田野哥纳香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GE NA XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
TIAN YE GE NA XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cheliensis Goniothalamus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Field Goniothalamus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((2R,3S)-6-oxo-2-((2S,3R)-3-phenyloxiran-2-yl)-2,3-dihydropyran-3-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
((2R,3S)-6-oxo-2-((2S,3R)-3-phenyloxiran-2-yl)-2,3-dihydropyran-3-yl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
6(7,8-Epoxy-styryl)-5-acetoxy-5,6-dihydro-2-pyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6(7,8-Epoxy-styryl)-5-acetoxy-5,6-dihydro-2-pyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1818734
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1818734
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cheliensisin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cheliensisin A
Role
alias
Source
HERB_v2
Preferred
No
Name
GC-51
Role
alias
Source
itcmdb_public
Preferred
No
Name
GC-51
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15937093
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15937093
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-Acetoxyisogoniothalamin oxidecheliensisin a;5-acetoxyisogoniothalamin oxide哥纳香田野哥纳香GE NA XIANGTIAN YE GE NA XIANGCheliensis GoniothalamusField Goniothalamus*((2R,3S)-6-oxo-2-((2S,3R)-3-phenyloxiran-2-yl)-2,3-dihydropyran-3-yl) acetate6(7,8-Epoxy-styryl)-5-acetoxy-5,6-dihydro-2-pyroneCHEMBL1818734GC-51SCHEMBL15937093
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011361HBIN020276
Npass
NPC131138NPC85977
Tcmid
2413505
Pub Chem
56683717
Tcmbank
TCMBANKIN007817TCMBANKIN053118TCMBANKIN058995
Etcm Ingredient
5-Acetoxyisogoniothalamin oxide
Itcmdb Generated
ITX-INGREDIENT-1DB49C219E17ITX-INGREDIENT-67EA6F18F3FFITX-INGREDIENT-B63B9B859A56
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.54643
Jx
1.66019
Jy
1.7648
Bic
0.73771
Cic
0.77548
Phi
3.47998
Sic
0.82056
Log D
1.613
Sc 0
20
Sc 1
22
Sc 2
31
Alog P
1.613
Chi 0
14.1125
Chi 1
9.64786
Chi 2
8.9332
In Ch I
InChI=1S/C15H14O5/c1-9(16)18-11-7-8-12(17)19-14(11)15-13(20-15)10-5-3-2-4-6-10/h2-8,11,13-15H,1H3/t11-,13+,14+,15-/m0/s1
Mol Wt
274.272
Pmi X
157.913
Energy
78.55
Sc 3 C
7
Sc 3 P
38
Smiles
CC(=O)OC1C=CC(=O)OC1C2C(O2)C3=CC=CC=C3c1([H])c([H])c([C@@]2([H])O[C@]2([C@@]3([H])[C@]([H])(OC(C([H])([H])[H])=O)C([H])=C([H])C(=O)O3)[H])c([H])c([H])c1[H]
Zagreb
106
Chi 3 C
1.4385
Chi 3 P
6.54515
Chi V 0
10.8921
Chi V 1
6.414
Chi V 2
4.76664
Kappa 1
14.9174
Kappa 2
6.40582
Kappa 3
3.8144
Mol Log P
1.5398
Sc 3 Ch
1
Alog P Mr
69.134
Chi 3 Ch
0.2357
Dipole X
-4.65842
Dipole Y
0.50846
Dipole Z
-1.86635
Iac Mean
1.45464
In Ch Ikey
AHZVYVPVHRHEHF-MYPMTAMASA-N
Is Chiral
0
Tcm Name
哥纳香田野哥纳香
Admet Bbb
-0.627
Chi V 3 C
0.53141
Chi V 3 P
3.14142
Es Sum D O
22.471
Es Sum T N
0
E Adj Equ
267.266
E Adj Mag
369.16
Hba Count
5
Hbd Count
0
Iac Total
49.4578
Jurs Rasa
0.66594
Jurs Rncg
0.1943
Jurs Rncs
6.16247
Jurs Rpcg
0.27248
Jurs Rpcs
2.43506
Jurs Rpsa
0.33405
Jurs Sasa
443.92
Jurs Tasa
295.628
Jurs Tpsa
148.292
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
70.1913
Shadow Xz
49.5559
Shadow Yz
36.4691
Shadow Nu
1.98492
Tcm Name2
GE NA XIANGTIAN YE GE NA XIANG
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/1342.mol2/TCM_database/2007_3d_all/00241.mol2
Reference
3961419, 660
Chi V 3 Ch
0.13608
Dipole Mag
5.04407
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
16.002
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.1764
Kappa 2 Am
5.28213
Kappa 3 Am
3.03592
Num Hdonors
0
Num Chains
5
Num Rings3
1
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
9.665
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.018
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.811
Es Sum Dss C
-0.861
Es Sum S Ch3
1.323
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-138.148
Jurs Dpsa 3
59.0957
Jurs Fnsa 1
0.65559
Jurs Fnsa 2
-1.21974
Jurs Fnsa 3
-0.10801
Jurs Fpsa 1
0.3444
Jurs Fpsa 2
0.36091
Jurs Fpsa 3
0.02511
Jurs Pnsa 1
291.034
Jurs Pnsa 2
-541.465
Jurs Pnsa 3
-47.9453
Jurs Ppsa 1
152.886
Jurs Ppsa 3
11.1504
Jurs Wnsa 1
129.196
Jurs Wnsa 2
-240.367
Jurs Wnsa 3
-21.2839
Jurs Wpsa 1
67.8692
Jurs Wpsa 3
4.9499
Num Pi Bonds
0
Tcm Name En
Cheliensis GoniothalamusField Goniothalamus*
Admet Psa 2 D
61.391
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.598
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
1.614
Admet Ext Ppb
-0.995705
Drug Likeness
0.618
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
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
5
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
15
Organic Count
20
Rad Of Gyration
3.1077
Shadow Xyfrac
0.58624
Shadow Xzfrac
0.64062
Shadow Yzfrac
0.60459
Strain Energy
32.38
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
274.084
Molecular Sasa
443.199
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3913
Shadow Ylength
9.66249
Shadow Zlength
6.24271
Admet Bbb Level
3
Isomeric Smiles
CC(=O)O[C@H]1C=CC(=O)O[C@H]1[C@@H]2[C@H](O2)C3=CC=CC=C3
Molecular Savol
392.439
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.87845
Admet Solubility
-2.909
Canonical Smiles
CC(=O)OC1C=CC(=O)OC1C2C(O2)C3=CC=CC=C3
Herb Alias Names
Cheliensisin A((2R,3S)-6-oxo-2-((2S,3R)-3-phenyloxiran-2-yl)-2,3-dihydropyran-3-yl) acetate[(2R,3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] acetateCHEMBL1818734SCHEMBL15937093GC-516(7,8-Epoxy-styryl)-5-acetoxy-5,6-dihydro-2-pyrone
Minimized Energy
46.17
Molecular Weight
274.080
Molecular Volume
209.57
Molecular Weight
274.269274.27 g/mol
Num Macro Chains
0
Molecular Formula
C15H14O5
Molecular Formula
C15H14O5
Molecular Formula
C15H14O5
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
88.4219
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.088
Admet Ext Hepatotoxic
-10.7092
Admet Unknown Alog P98
0
Molecular Surface Area
261.1
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
5
Molecular Polar Surface Area
65.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.199
Admet Ext Ppb Applicability#Md
12.7704
Fda Maximum Daily Dose (Fdamdd)
0.220
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6622
Admet Ext Ppb Applicability#Mdpvalue
0.011923
Molecular Fractional Polar Surface Area
0.249
Admet Ext Hepatotoxic Applicability#Md
9.97183
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006019
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.09563
Quantitative Estimate Of Drug Likeness（Qed）
0.622