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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17971
- Core Entity Id
- 23150
- Source Entity Count
- 1
- Preferred Name
- Eleutherol
- Name En
- Pubchem Id
- 120697
- Smiles Canonical
- CC1C2=C(C=C3C=CC=C(C3=C2O)OC)C(=O)O1
- Molecular Formula
- C14H12O4
- Molecular Weight
- 244.2460
- Inchikey
- KNLHGXVYZRQSJZ-SSDOTTSWSA-N
- Inchi
- InChI=1S/C14H12O4/c1-7-11-9(14(16)18-7)6-8-4-3-5-10(17-2)12(8)13(11)15/h3-7,15H,1-2H3/t7-/m1/s1
- Isomeric Smiles
- C[C@@H]1C2=C(C=C3C=CC=C(C3=C2O)OC)C(=O)O1
- Cas Id
- Ob Score
- Mol Logp
- 2.7854
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7840
- Polar Surface Area
- 55.7600
- Molecular Volume
- 190.0200
- Alogp
- 2.4660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eleutherol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eleutherol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
eleutherol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R)-4-hydroxy-5-methoxy-3-methyl-3H-benzo(f)(2)benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-4-hydroxy-5-methoxy-3-methyl-3H-benzo[f][2]benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-4-Hydroxy-5-methoxy-3-methylnaphtho(2,3-c)furan-1(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-4-Hydroxy-5-methoxy-3-methylnaphtho(2,3-c)furan-1(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
480-00-2
Role
alias
Source
HERB_v2
Preferred
No
Name
480-00-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:181604
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:181604
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID60119864
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID60119864
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50197373
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50197373
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphtho(2,3-c)furan-1(3H)-one, 4-hydroxy-5-methoxy-3-methyl-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphtho(2,3-c)furan-1(3H)-one, 4-hydroxy-5-methoxy-3-methyl-, (R)-
Role
alias
Source
itcmdb_public
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 EIeutherine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3R)-4-hydroxy-5-methoxy-3-methyl-3H-benzo(f)(2)benzofuran-1-one(3R)-4-hydroxy-5-methoxy-3-methyl-3H-benzo[f][2]benzofuran-1-one(R)-4-Hydroxy-5-methoxy-3-methylnaphtho(2,3-c)furan-1(3H)-one480-00-2CHEBI:181604DTXCID60119864DTXSID50197373Naphtho(2,3-c)furan-1(3H)-one, 4-hydroxy-5-methoxy-3-methyl-, (R)-小红蒜XIAO HONG SUANAmerican EIeutherine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024984
Tcmid
6752
Tcm Id
224954652
Pub Chem
120697
Tcmbank
TCMBANKIN036664TCMBANKIN055850
Itcmdb Generated
ITX-INGREDIENT-04DA68C67A80
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.16992
Jx
2.36723
Jy
2.46782
Bic
0.88197
Cic
0
Phi
2.446
Sic
0.99999
Log D
2.466
Sc 0
18
Sc 1
20
Sc 2
30
Alog P
2.466
Chi 0
12.8614
Chi 1
8.63022
Chi 2
7.96295
In Ch I
InChI=1S/C14H12O4/c1-7-11-9(14(16)18-7)6-8-4-3-5-10(17-2)12(8)13(11)15/h3-7,15H,1-2H3/t7-/m1/s1
Mol Wt
244.2459999999999
Pmi X
94.8201
Energy
44.92
Sc 3 C
8
Sc 3 P
44
Smiles
CC1C2=C(C=C3C=CC=C(C3=C2O)OC)C(=O)O1
Zagreb
100
Chi 3 C
1.35549
Chi 3 P
7.17795
Chi V 0
10.0587
Chi V 1
5.66732
Chi V 2
4.29233
Kappa 1
13.005
Kappa 2
4.83555
Kappa 3
1.98347
Mol Log P
2.785400000000001
Sc 3 Ch
0
Alog P Mr
65.165
Chi 3 Ch
0
Dipole X
-3.67871
Dipole Y
1.22098
Dipole Z
-0.05028
Iac Mean
1.42947
In Ch Ikey
KNLHGXVYZRQSJZ-SSDOTTSWSA-N
Is Chiral
0
Tcm Name
小红蒜
Admet Bbb
-0.278
Chi V 3 C
0.56451
Chi V 3 P
3.27055
Es Sum D O
11.661
Es Sum T N
0
E Adj Equ
243.936
E Adj Mag
354.413
Hba Count
3
Hbd Count
1
Iac Total
42.8842
Jurs Rasa
0.70263
Jurs Rncg
0.23929
Jurs Rncs
6.71745
Jurs Rpcg
0.4045
Jurs Rpcs
3.90792
Jurs Rpsa
0.29736
Jurs Sasa
394.964
Jurs Tasa
277.514
Jurs Tpsa
117.45
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
66.812
Shadow Xz
35.9793
Shadow Yz
26.4909
Shadow Nu
2.46114
Tcm Name2
XIAO HONG SUAN
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/2695.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.87636
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
10.358
Es Sum Ss O
10.361
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.3466
Kappa 2 Am
3.88027
Kappa 3 Am
1.50727
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.153
Es Sum Aa Nh
0
Es Sum Aaa C
1.375
Es Sum Aas C
1.621
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.392
Es Sum S Ch3
3.288
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-164.065
Jurs Dpsa 3
48.6018
Jurs Fnsa 1
0.70769
Jurs Fnsa 2
-1.06396
Jurs Fnsa 3
-0.10104
Jurs Fpsa 1
0.2923
Jurs Fpsa 2
0.21226
Jurs Fpsa 3
0.02201
Jurs Pnsa 1
279.514
Jurs Pnsa 2
-420.225
Jurs Pnsa 3
-39.9059
Jurs Ppsa 1
115.45
Jurs Ppsa 3
8.69597
Jurs Wnsa 1
110.398
Jurs Wnsa 2
-165.974
Jurs Wnsa 3
-15.7614
Jurs Wpsa 1
45.5984
Jurs Wpsa 3
3.43459
Num Pi Bonds
0
Tcm Name En
American EIeutherine
Admet Psa 2 D
55.976
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
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.429
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
2.466
Admet Ext Ppb
-1.79799
Drug Likeness
0.784
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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
4
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.55478
Shadow Xyfrac
0.70969
Shadow Xzfrac
0.69412
Shadow Yzfrac
0.69254
Strain Energy
30.76
Es Count Ss Ch2
0
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
244.074
Molecular Sasa
406.359
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.2947
Shadow Ylength
8.33507
Shadow Zlength
4.58921
Admet Bbb Level
2
Isomeric Smiles
C[C@@H]1C2=C(C=C3C=CC=C(C3=C2O)OC)C(=O)O1
Molecular Savol
360.414
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.04175
Admet Solubility
-3.672
Canonical Smiles
CC1C2=C(C=C3C=CC=C(C3=C2O)OC)C(=O)O1
Herb Alias Names
480-00-2(R)-4-Hydroxy-5-methoxy-3-methylnaphtho(2,3-c)furan-1(3H)-one(3R)-4-hydroxy-5-methoxy-3-methyl-3H-benzo[f][2]benzofuran-1-oneDTXSID50197373Naphtho(2,3-c)furan-1(3H)-one, 4-hydroxy-5-methoxy-3-methyl-, (R)-(R)-4-Hydroxy-5-methoxy-3-methylnaphtho[2,3-c]furan-1(3H)-one(3R)-4-hydroxy-5-methoxy-3-methyl-3H-benzo(f)(2)benzofuran-1-oneDTXCID60119864CHEBI:181604
Minimized Energy
14.16
Molecular Volume
190.02
Molecular Weight
244.24 g/mol
Num Macro Chains
0
Molecular Formula
C14H12O4
Molecular Formula
C14H12O4
Num Rotatable Bonds
1
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.913
Admet Ext Hepatotoxic
0.918231
Admet Unknown Alog P98
0
Molecular Surface Area
236.29
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
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.224
Admet Ext Ppb Applicability#Md
12.7004
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.0264
Admet Ext Ppb Applicability#Mdpvalue
0.014823
Molecular Fractional Polar Surface Area
0.235
Admet Ext Hepatotoxic Applicability#Md
12.5947
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000012