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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18871
- Core Entity Id
- 24154
- Source Entity Count
- 1
- Preferred Name
- Eupaformonin
- Name En
- Pubchem Id
- 11953933
- Smiles Canonical
- CC1=CCC(C(=CC2C(C(C1)O)C(=C)C(=O)O2)C)OC(=O)C
- Molecular Formula
- C17H22O5
- Molecular Weight
- 306.3580
- Inchikey
- UYVDDCCDZKMLBM-IGERJXIRSA-N
- Inchi
- InChI=1S/C17H22O5/c1-9-5-6-14(21-12(4)18)10(2)8-15-16(13(19)7-9)11(3)17(20)22-15/h5,8,13-16,19H,3,6-7H2,1-2,4H3/b9-5+,10-8-/t13-,14-,15-,16-/m1/s1
- Isomeric Smiles
- C/C/1=C\C[C@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)O)C(=C)C(=O)O2)/C)OC(=O)C
- Cas Id
- 55520-20-2
- Ob Score
- 7.5436
- Mol Logp
- 2.0632
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4560
- Polar Surface Area
- 72.8300
- Molecular Volume
- 256.2200
- Alogp
- 2.0670
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupaformonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupaformonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eupaformonin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Eupaformonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
eupaformonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((3aR,4R,6E,9R,10Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-9-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3AR,4R,9R,11as)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca(b)furan-9-yl acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3AR,4R,9R,11as)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca[b]furan-9-yl acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
55520-20-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
55520-20-2
Role
alias
Source
HERB_v2
Preferred
No
Name
C09431
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09431
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4926
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4926
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID60425437
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID60425437
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20474623
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20474623
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aR,4R,6E,9R,10Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Hiyodorilactone C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hiyodorilactone c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
库页岛泽兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU YE DAO ZE LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sachalin Eupatorium*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
台湾泽兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN ZE LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Agrimony
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((3aR,4R,6E,9R,10Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-9-yl) acetate(3AR,4R,9R,11as)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca(b)furan-9-yl acetic acid(3AR,4R,9R,11as)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca[b]furan-9-yl acetic acid55520-20-2C09431CHEBI:4926DTXCID60425437DTXSID20474623[(3aR,4R,6E,9R,10Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetateHiyodorilactone C库页岛泽兰KU YE DAO ZE LANSachalin Eupatorium*台湾泽兰TAI WAN ZE LANTaiwan Agrimony
Cross References
Trusted external identifiers retained for this final record.
Cas
55520-20-2
Herb
HBIN026119HBIN029442
Npass
NPC212846
Tcmid
75579571
Tcmsp
MOL000600
Sym Map
SMIT03158
Tcm Id
246324442228793706
Pub Chem
1195393314466220
Tcmbank
TCMBANKIN033291TCMBANKIN042255TCMBANKIN052887
Etcm Ingredient
EupaformoninHiyodorilactone C
Itcmdb Generated
ITX-INGREDIENT-6C1FD9286BE5ITX-INGREDIENT-16146E1253E4ITX-INGREDIENT-B1F74E3E530A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.81103
Jx
2.29277
Jy
2.40045
Bic
0.79275
Cic
0.64839
Phi
5.10803
Sic
0.8546
Log D
2.067
Sc 0
22
Sc 1
23
Sc 2
33
Type
Other ingredients
Alog P
2.067
Chi 0
16.4388
Chi 1
10.2906
Chi 2
9.90765
In Ch I
InChI=1S/C17H22O5/c1-9-5-6-14(21-12(4)18)10(2)8-15-16(13(19)7-9)11(3)17(20)22-15/h5,8,13-16,19H,3,6-7H2,1-2,4H3/b9-5+,10-8-/t13-,14-,15-,16-/m1/s1
Mol Wt
306.358
Pmi X
151.291
Cas Id
55520-20-2
Energy
120.67
Sc 3 C
9
Sc 3 P
41
Smiles
CC1=CCC(C(=CC2C(C(C1)O)C(=C)C(=O)O2)C)OC(=O)C
Zagreb
112
Chi 3 C
2.04092
Chi 3 P
7.43845
Chi V 0
13.1656
Chi V 1
7.38265
Chi V 2
5.98735
Kappa 1
18.3403
Kappa 2
7.71349
Kappa 3
4.52111
Mol Log P
2.0632
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
82.183
Chi 3 Ch
0
Dipole X
-3.35379
Dipole Y
-1.31571
Dipole Z
-2.09058
Iac Mean
1.38661
In Ch Ikey
UYVDDCCDZKMLBM-IGERJXIRSA-N
Is Chiral
0
Ob Score
7.5436237.5436234177.544
Suppress
0
Tcm Name
库页岛泽兰
Admet Bbb
-0.674
Chi V 3 C
0.96138
Chi V 3 P
4.1309
Es Sum D O
23.033
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
4
Hbd Count
1
Iac Total
61.011
Jurs Rasa
0.6869
Jurs Rncg
0.1989
Jurs Rncs
5.02968
Jurs Rpcg
0.32253
Jurs Rpcs
2.80439
Jurs Rpsa
0.31309
Jurs Sasa
473.277
Jurs Tasa
325.094
Jurs Tpsa
148.183
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
82.3504
Shadow Xz
49.7555
Shadow Yz
36.4867
Shadow Nu
2.64444
Tcm Name2
KU YE DAO ZE LAN
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/2007_3d_all/09572.mol2
Reference
661, 1521
Chi V 3 Ch
0
Dipole Mag
4.16527
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
10.408
Es Sum Ss O
10.639
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.8044
Kappa 2 Am
6.68733
Kappa 3 Am
3.81236
Num Hdonors
1
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
1
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
3.745
Es Sum Dds N
0
Es Sum Ds Ch
3.709
Es Sum Dss C
1.225
Es Sum S Ch3
5.104
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-243.827
Jurs Dpsa 3
59.3254
Jurs Fnsa 1
0.75759
Jurs Fnsa 2
-1.49311
Jurs Fnsa 3
-0.1093
Jurs Fpsa 1
0.2424
Jurs Fpsa 2
0.21724
Jurs Fpsa 3
0.01605
Jurs Pnsa 1
358.552
Jurs Pnsa 2
-706.654
Jurs Pnsa 3
-51.729
Jurs Ppsa 1
114.725
Jurs Ppsa 3
7.59639
Jurs Wnsa 1
169.694
Jurs Wnsa 2
-334.443
Jurs Wnsa 3
-24.4821
Jurs Wpsa 1
54.2967
Jurs Wpsa 3
3.59519
Num Pi Bonds
0
Tcm Name En
Sachalin Eupatorium*
Admet Psa 2 D
73.277
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.961
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.162
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
2.067
Admet Ext Ppb
0.224995
Drug Likeness
0.456
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
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
5
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
5
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
14
Organic Count
22
Rad Of Gyration
2.89131
Shadow Xyfrac
0.61188
Shadow Xzfrac
0.69955
Shadow Yzfrac
0.71692
Strain Energy
86.74
Es Count Ss Ch2
2
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
306.147
Molecular Sasa
499.268
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
13.7144
Shadow Ylength
9.81339
Shadow Zlength
5.18612
Admet Bbb Level
3
Isomeric Smiles
C/C/1=C\C[C@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)O)C(=C)C(=O)O2)/C)OC(=O)C
Molecular Savol
434.578
Molecule Weight
306.39
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.99088
Admet Solubility
-3.193
Canonical Smiles
CC1=CCC(C(=CC2C(C(C1)O)C(=C)C(=O)O2)C)OC(=O)C
Herb Alias Names
55520-20-2[(3aR,4R,6E,9R,10Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetateDTXSID20474623((3aR,4R,6E,9R,10Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-9-yl) acetate(3AR,4R,9R,11as)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca(b)furan-9-yl acetic acid(3AR,4R,9R,11as)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca[b]furan-9-yl acetic acidC09431CHEBI:4926DTXCID60425437
Minimized Energy
33.93
Molecular Weight
306.150
Molecular Volume
256.22
Molecular Weight
306.35
Num Macro Chains
0
Molecular Formula
C17H22O5
Molecular Formula
C17H22O5
Molecular Formula
C17H22O5
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
117.893
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.262
Admet Ext Hepatotoxic
-8.78376
Admet Unknown Alog P98
0
Molecular Surface Area
324.33
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
72.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.236
Admet Ext Ppb Applicability#Md
12.4042
Fda Maximum Daily Dose (Fdamdd)
0.332
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.48884
Admet Ext Ppb Applicability#Mdpvalue
0.034889
Molecular Fractional Polar Surface Area
0.224
Admet Ext Hepatotoxic Applicability#Md
9.64197
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.230876
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.181931
Quantitative Estimate Of Drug Likeness（Qed）
0.456