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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17970
- Core Entity Id
- 23149
- Source Entity Count
- 1
- Preferred Name
- Eleutherin
- Name En
- Pubchem Id
- 10166
- Smiles Canonical
- CC1CC2=C(C(O1)C)C(=O)C3=C(C2=O)C=CC=C3OC
- Molecular Formula
- C16H16O4
- Molecular Weight
- 272.3000
- Inchikey
- IAJIIJBMBCZPSW-DTWKUNHWSA-N
- Inchi
- InChI=1S/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3/t8-,9+/m0/s1
- Isomeric Smiles
- C[C@H]1CC2=C([C@H](O1)C)C(=O)C3=C(C2=O)C=CC=C3OC
- Cas Id
- Ob Score
- Mol Logp
- 2.5681
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7880
- Polar Surface Area
- 52.6000
- Molecular Volume
- 222.6000
- Alogp
- 2.2950
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eleutherin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eleutherin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
eleutherin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Eleutherin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-Eleutherin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
478-36-4
Role
alias
Source
HERB_v2
Preferred
No
Name
478-36-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
7FTP57M80A
Role
alias
Source
itcmdb_public
Preferred
No
Name
7FTP57M80A
Role
alias
Source
HERB_v2
Preferred
No
Name
9J86WO1VYK
Role
alias
Source
itcmdb_public
Preferred
No
Name
9J86WO1VYK
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0087122
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0087122
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4774
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4774
Role
alias
Source
HERB_v2
Preferred
No
Name
小红蒜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO HONG SUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
American Eleutherine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Eleutherin(+/-)-Eleutherin(1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione478-36-47FTP57M80A9J86WO1VYKBRN 0087122CHEBI:4774小红蒜XIAO HONG SUANAmerican Eleutherine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024983
Tcmid
6751
Pub Chem
10166
Tcmbank
TCMBANKIN019641TCMBANKIN052797
Itcmdb Generated
ITX-INGREDIENT-B78866905E0E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.92192
Jx
2.15915
Jy
2.24838
Bic
0.81581
Cic
0.4
Phi
3.07108
Sic
0.90744
Log D
2.295
Sc 0
20
Sc 1
22
Sc 2
33
Alog P
2.295
Chi 0
14.4388
Chi 1
9.54091
Chi 2
8.85373
In Ch I
InChI=1S/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3/t8-,9+/m0/s1
Mol Wt
272.3
Pmi X
116.474
Energy
16.93
Sc 3 C
9
Sc 3 P
48
Smiles
CC1CC2=C(C(O1)C)C(=O)C3=C(C2=O)C=CC=C3OC
Zagreb
110
Chi 3 C
1.57033
Chi 3 P
7.84054
Chi V 0
11.7269
Chi V 1
6.69121
Chi V 2
5.22636
Kappa 1
14.9174
Kappa 2
5.65289
Kappa 3
2.39062
Mol Log P
2.568100000000001
Sc 3 Ch
0
Alog P Mr
74.99
Chi 3 Ch
0
Dipole X
0.17892
Dipole Y
1.73053
Dipole Z
-0.6554
Iac Mean
1.39214
In Ch Ikey
IAJIIJBMBCZPSW-DTWKUNHWSA-N
Is Chiral
0
Tcm Name
小红蒜
Admet Bbb
-0.275
Chi V 3 C
0.74073
Chi V 3 P
3.8962
Es Sum D O
25.357
Es Sum T N
0
E Adj Equ
278.124
E Adj Mag
398.93
Hba Count
4
Hbd Count
0
Iac Total
50.1173
Jurs Rasa
0.80732
Jurs Rncg
0.24542
Jurs Rncs
3.62883
Jurs Rpcg
0.24119
Jurs Rpcs
1.63115
Jurs Rpsa
0.19267
Jurs Sasa
429.307
Jurs Tasa
346.59
Jurs Tpsa
82.7168
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
76.1304
Shadow Xz
41.6902
Shadow Yz
27.6177
Shadow Nu
2.86148
Tcm Name2
XIAO HONG SUAN
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/2694.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
1.85911
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
10.922
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.2145
Kappa 2 Am
4.64803
Kappa 3 Am
1.87437
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
5.124
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.246
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.869
Es Sum S Ch3
5.231
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-127.399
Jurs Dpsa 3
42.3569
Jurs Fnsa 1
0.64837
Jurs Fnsa 2
-0.97843
Jurs Fnsa 3
-0.07874
Jurs Fpsa 1
0.35162
Jurs Fpsa 2
0.28416
Jurs Fpsa 3
0.01992
Jurs Pnsa 1
278.353
Jurs Pnsa 2
-420.043
Jurs Pnsa 3
-33.8022
Jurs Ppsa 1
150.954
Jurs Ppsa 3
8.55473
Jurs Wnsa 1
119.499
Jurs Wnsa 2
-180.327
Jurs Wnsa 3
-14.5115
Jurs Wpsa 1
64.8055
Jurs Wpsa 3
3.6726
Num Pi Bonds
0
Tcm Name En
American Eleutherine
Admet Psa 2 D
52.461
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.486
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.407
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
2.295
Admet Ext Ppb
0.561137
Drug Likeness
0.788
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
4
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
4
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
2.70153
Shadow Xyfrac
0.64781
Shadow Xzfrac
0.69565
Shadow Yzfrac
0.67246
Strain Energy
17.43
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
272.105
Molecular Sasa
445.033
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0953
Shadow Ylength
8.97415
Shadow Zlength
4.57641
Admet Bbb Level
2
Isomeric Smiles
C[C@H]1CC2=C([C@H](O1)C)C(=O)C3=C(C2=O)C=CC=C3OC
Molecular Savol
390.816
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.94259
Admet Solubility
-3.945
Canonical Smiles
CC1CC2=C(C(O1)C)C(=O)C3=C(C2=O)C=CC=C3OC
Herb Alias Names
478-36-4(+)-EleutherinBRN 0087122(+/-)-EleutherinEleutherin, (+/-)-9J86WO1VYK(1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione7FTP57M80ACHEBI:4774
Minimized Energy
-0.5
Molecular Volume
222.6
Molecular Weight
272.29 g/mol
Num Macro Chains
0
Molecular Formula
C16H16O4
Molecular Formula
C16H16O4
Num Rotatable Bonds
1
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
1
Num Rotatable Bonds
1
Molecular Polar Sasa
82.3911
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.885
Admet Ext Hepatotoxic
-5.42401
Admet Unknown Alog P98
0
Molecular Surface Area
274.82
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
4
Molecular Polar Surface Area
52.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.185
Admet Ext Ppb Applicability#Md
11.8987
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.4717
Admet Ext Ppb Applicability#Mdpvalue
0.117921
Molecular Fractional Polar Surface Area
0.191
Admet Ext Hepatotoxic Applicability#Md
12.4771
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000098
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000021