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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18865
- Core Entity Id
- 24147
- Source Entity Count
- 1
- Preferred Name
- Eupachlorin
- Name En
- Pubchem Id
- 5281446
- Smiles Canonical
- CC=C(C)C(=O)OC1CC(C2C(C=C(C2(C3C1C(=C)C(=O)O3)O)C)O)(CCl)O
- Molecular Formula
- C20H25ClO7
- Molecular Weight
- 412.8660
- Inchikey
- VCAKAFVZYNRGKS-WBNZXOOCSA-N
- Inchi
- InChI=1S/C20H25ClO7/c1-5-9(2)17(23)27-13-7-19(25,8-21)15-12(22)6-10(3)20(15,26)16-14(13)11(4)18(24)28-16/h5-6,12-16,22,25-26H,4,7-8H2,1-3H3/b9-5-/t12-,13-,14-,15+,16+,19+,20-/m1/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@@H]1C[C@@]([C@@H]2[C@@H](C=C([C@@]2([C@@H]3[C@@H]1C(=C)C(=O)O3)O)C)O)(CCl)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0039
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2740
- Polar Surface Area
- 113.2900
- Molecular Volume
- 323.1000
- Alogp
- 1.3510
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupachlorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eupachlorin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eupachlorin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Eupachlorin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
eupachlorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aR,4R,6R,6aR,7R,9aS,9bS)-6-(Chloromethyl)-2,3,3a,4,5,6,6a,7,9a,9b-decahydro-6,7,9a-trihydroxy-9-methyl-3-methylene-2-oxoazuleno[4,5-b]furan-4-yl (2Z)-2-methyl-2-butenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,4R,6R,6aR,7R,9aS,9bS)-6-(Chloromethyl)-2,3,3a,4,5,6,6a,7,9a,9b-decahydro-6,7,9a-trihydroxy-9-methyl-3-methylene-2-oxoazuleno[4,5-b]furan-4-yl (2Z)-2-methyl-2-butenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
20071-50-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
20071-50-5
Role
alias
Source
HERB_v2
Preferred
No
Name
C09416
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09416
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4920
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4920
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL437014
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL437014
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801099064
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801099064
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106546
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106546
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3aR,4R,6R,6aR,7R,9aS,9bS)-6-(chloromethyl)-6,7,9a-trihydroxy-9-methyl-3-methylidene-2-oxo-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aR,4R,6R,6aR,7R,9aS,9bS)-6-(chloromethyl)-6,7,9a-trihydroxy-9-methyl-3-methylidene-2-oxo-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
圆叶泽兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN YE ZE LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Roundleaf Eupatorium*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aR,4R,6R,6aR,7R,9aS,9bS)-6-(Chloromethyl)-2,3,3a,4,5,6,6a,7,9a,9b-decahydro-6,7,9a-trihydroxy-9-methyl-3-methylene-2-oxoazuleno[4,5-b]furan-4-yl (2Z)-2-methyl-2-butenoate20071-50-5C09416CHEBI:4920CHEMBL437014DTXSID801099064Q27106546[(3aR,4R,6R,6aR,7R,9aS,9bS)-6-(chloromethyl)-6,7,9a-trihydroxy-9-methyl-3-methylidene-2-oxo-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate圆叶泽兰YUAN YE ZE LANRoundleaf Eupatorium*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026111
Npass
NPC258711
Tcmid
7549
Sym Map
SMIT23891
Tcm Id
226024449
Pub Chem
5281446
Tcmbank
TCMBANKIN022219TCMBANKIN050827
Etcm Ingredient
Eupachlorin
Itcmdb Generated
ITX-INGREDIENT-5A2F0532967BITX-INGREDIENT-80FEF811D676ITX-INGREDIENT-29F474F1325F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.96771
Jx
2.05398
Jy
2.16474
Bic
0.77354
Cic
0.83963
Phi
5.46364
Sic
0.82534
Log D
1.351
Sc 0
28
Sc 1
30
Sc 2
48
Type
Other ingredients
Alog P
1.351
Chi 0
21.0161
Chi 1
13.0061
Chi 2
12.784
In Ch I
InChI=1S/C20H25ClO7/c1-5-9(2)17(23)27-13-7-19(25,8-21)15-12(22)6-10(3)20(15,26)16-14(13)11(4)18(24)28-16/h5-6,12-16,22,25-26H,4,7-8H2,1-3H3/b9-5-/t12-,13-,14-,15+,16+,19+,20-/m1/s1
Mol Wt
412.8660000000002
Pmi X
337.899
Energy
72.88
Sc 3 C
18
Sc 3 P
70
Smiles
CC=C(C)C(=O)OC1CC(C2C(C=C(C2(C3C1C(=C)C(=O)O3)O)C)O)(CCl)O
Zagreb
156
Chi 3 C
3.21715
Chi 3 P
11.5415
Chi V 0
16.7713
Chi V 1
9.65674
Chi V 2
8.14425
Kappa 1
22.68
Kappa 2
7.92187
Kappa 3
3.44897
Mol Log P
1.0039
Sc 3 Ch
0
Version
v2
Alog P Mr
101.253
Chi 3 Ch
0
Dipole X
1.27557
Dipole Y
2.44104
Dipole Z
1.67429
Iac Mean
1.53572
In Ch Ikey
VCAKAFVZYNRGKS-WBNZXOOCSA-N
Is Chiral
0
Suppress
0
Tcm Name
圆叶泽兰
Chi V 3 C
1.62964
Chi V 3 P
6.76834
Es Sum D O
24.67
Es Sum T N
0
E Adj Equ
440.801
E Adj Mag
632.156
Hba Count
4
Hbd Count
1
Iac Total
81.3933
Jurs Rasa
0.68709
Jurs Rncg
0.13872
Jurs Rncs
4.07257
Jurs Rpcg
0.22927
Jurs Rpcs
1.6613
Jurs Rpsa
0.3129
Jurs Sasa
542.733
Jurs Tasa
372.907
Jurs Tpsa
169.826
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
95.4303
Shadow Xz
62.547
Shadow Yz
48.5217
Shadow Nu
1.9231
Tcm Name2
YUAN YE ZE LAN
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/2981.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
3.2232
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
33.464
Es Sum Ss O
11.032
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.361
Kappa 2 Am
7.16172
Kappa 3 Am
3.04918
Num Hdonors
3
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
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
3.758
Es Sum Dds N
0
Es Sum Ds Ch
2.998
Es Sum Dss C
-0.594
Es Sum S Ch3
4.842
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-390.088
Jurs Dpsa 3
79.0511
Jurs Fnsa 1
0.85937
Jurs Fnsa 2
-2.40663
Jurs Fnsa 3
-0.13254
Jurs Fpsa 1
0.14062
Jurs Fpsa 2
0.17716
Jurs Fpsa 3
0.01311
Jurs Pnsa 1
466.411
Jurs Pnsa 2
-1306.16
Jurs Pnsa 3
-71.9321
Jurs Ppsa 1
76.3223
Jurs Ppsa 3
7.11898
Jurs Wnsa 1
253.136
Jurs Wnsa 2
-708.893
Jurs Wnsa 3
-39.0399
Jurs Wpsa 1
41.4226
Jurs Wpsa 3
3.8637
Num Pi Bonds
0
Tcm Name En
Roundleaf Eupatorium*
Admet Psa 2 D
114.908
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
3
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.518
Es Sum Ss Nh2
0
Es Sum Sss Ch
-5.459
Es Sum Sss Nh
0
Es Sum Ssss C
-3.658
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
3
Admet Alog P98
1.351
Admet Ext Ppb
-0.957126
Drug Likeness
0.274
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
7
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
15
Organic Count
28
Rad Of Gyration
3.08604
Shadow Xyfrac
0.59833
Shadow Xzfrac
0.5793
Shadow Yzfrac
0.58505
Strain Energy
17.33
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
412.129
Molecular Sasa
563.075
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4095
Shadow Ylength
11.0686
Shadow Zlength
7.49285
Admet Bbb Level
4
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1C[C@@]([C@@H]2[C@@H](C=C([C@@]2([C@@H]3[C@@H]1C(=C)C(=O)O3)O)C)O)(CCl)O
Molecular Savol
499.758
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.16291
Admet Solubility
-2.93
Canonical Smiles
CC=C(C)C(=O)OC1CC(C2C(C=C(C2(C3C1C(=C)C(=O)O3)O)C)O)(CCl)O
Herb Alias Names
20071-50-5CHEBI:4920[(3aR,4R,6R,6aR,7R,9aS,9bS)-6-(chloromethyl)-6,7,9a-trihydroxy-9-methyl-3-methylidene-2-oxo-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoateCHEMBL437014C09416DTXSID801099064Q27106546(3aR,4R,6R,6aR,7R,9aS,9bS)-6-(Chloromethyl)-2,3,3a,4,5,6,6a,7,9a,9b-decahydro-6,7,9a-trihydroxy-9-methyl-3-methylene-2-oxoazuleno[4,5-b]furan-4-yl (2Z)-2-methyl-2-butenoate
Minimized Energy
55.55
Molecular Weight
412.130
Molecular Volume
323.1
Molecular Weight
412.9 g/mol
Num Macro Chains
0
Molecular Formula
C20H25ClO7
Molecular Formula
C20H25ClO7
Molecular Formula
C20H25ClO7
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
188.896
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.562
Admet Ext Hepatotoxic
-2.71126
Admet Unknown Alog P98
0
Molecular Surface Area
404.17
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
113.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.335
Admet Ext Ppb Applicability#Md
14.8932
Fda Maximum Daily Dose (Fdamdd)
0.484
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
21.5063
Admet Ext Ppb Applicability#Mdpvalue
1e-06
Molecular Fractional Polar Surface Area
0.28
Admet Ext Hepatotoxic Applicability#Md
12.4319
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
2.6e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.274