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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19167
- Core Entity Id
- 24484
- Source Entity Count
- 1
- Preferred Name
- Feroxidin
- Name En
- Pubchem Id
- 14729460
- Smiles Canonical
- CC1CC(CC2=C1C(=CC(=C2)O)O)O
- Molecular Formula
- C11H14O3
- Molecular Weight
- 194.2300
- Inchikey
- WEHCLKPVYGSJHR-HTRCEHHLSA-N
- Inchi
- InChI=1S/C11H14O3/c1-6-2-8(12)3-7-4-9(13)5-10(14)11(6)7/h4-6,8,12-14H,2-3H2,1H3/t6-,8-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@H](CC2=C1C(=CC(=C2)O)O)O
- Cas Id
- 129622-85-1
- Ob Score
- 30.7040
- Mol Logp
- 1.5084
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5860
- Polar Surface Area
- 60.6900
- Molecular Volume
- 158.1200
- Alogp
- 1.8740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Feroxidin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Feroxidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Feroxidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Feroxidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Feroxidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
feroxidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6R)-8-methyl-5,6,7,8-tetrahydronaphthalene-1,3,6-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(6R)-8-methyl-5,6,7,8-tetrahydronaphthalene-1,3,6-triol
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSVG1
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSVG1
Role
alias
Source
SymMap_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6R)-8-methyl-5,6,7,8-tetrahydronaphthalene-1,3,6-triolAC1NSVG1
Cross References
Trusted external identifiers retained for this final record.
Cas
129622-85-1
Herb
HBIN026452
Tcmid
7760
Tcmsp
MOL005045
Sym Map
SMIT00590
Tcm Id
4372
Pub Chem
14729460
Tcmbank
TCMBANKIN037357
Etcm Ingredient
Feroxidin
Itcmdb Generated
ITX-INGREDIENT-0F71E3F5E366
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37878
Jx
2.47854
Jy
2.54672
Bic
0.81027
Cic
0.42857
Phi
2.3075
Sic
0.88743
Log D
1.873
Sc 0
14
Sc 1
15
Sc 2
22
Type
Other ingredients
Alog P
1.874
Chi 0
10.2925
Chi 1
6.57538
Chi 2
6.44514
In Ch I
InChI=1S/C11H14O3/c1-6-2-8(12)3-7-4-9(13)5-10(14)11(6)7/h4-6,8,12-14H,2-3H2,1H3/t6-,8-/m1/s1
Mol Wt
194.23
Pmi X
65.7018
Cas Id
129622-85-1
Energy
15.72
Sc 3 C
6
Sc 3 P
28
Smiles
CC1CC(CC2=C1C(=CC(=C2)O)O)O
Zagreb
74
Chi 3 C
1.32653
Chi 3 P
4.817
Chi V 0
8.06525
Chi V 1
4.80443
Chi V 2
4.03239
Kappa 1
10.5155
Kappa 2
3.86776
Kappa 3
2.0204
Mol Log P
1.5084
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
53.145
Chi 3 Ch
0
Dipole X
0.74189
Dipole Y
0.318
Dipole Z
-0.06069
Iac Mean
1.37479
In Ch Ikey
WEHCLKPVYGSJHR-HTRCEHHLSA-N
Is Chiral
0
Ob Score
30.70430.7043565130.704357
Suppress
0
Admet Bbb
-0.563
Chi V 3 C
0.64653
Chi V 3 P
2.80258
Es Sum D O
0
Es Sum T N
0
E Adj Equ
160.414
E Adj Mag
240.215
Hba Count
0
Hbd Count
3
Iac Total
38.4943
Jurs Rasa
0.58435
Jurs Rncg
0.30555
Jurs Rncs
15.1255
Jurs Rpcg
0.36885
Jurs Rpcs
2.1381
Jurs Rpsa
0.41564
Jurs Sasa
343.883
Jurs Tasa
200.95
Jurs Tpsa
142.933
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
52.8313
Shadow Xz
33.8287
Shadow Yz
25.448
Shadow Nu
2.00424
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/3066.mol2
Reference
731
Chi V 3 Ch
0
Dipole Mag
0.80945
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
28.497
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.64725
Kappa 2 Am
3.34862
Kappa 3 Am
1.69445
Num Hdonors
3
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
2.973
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.92
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
Es Sum S Ch3
1.97
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-300.408
Jurs Dpsa 3
59.2206
Jurs Fnsa 1
0.93678
Jurs Fnsa 2
-1.20396
Jurs Fnsa 3
-0.16788
Jurs Fpsa 1
0.06321
Jurs Fpsa 2
0.0133
Jurs Fpsa 3
0.00433
Jurs Pnsa 1
322.145
Jurs Pnsa 2
-414.019
Jurs Pnsa 3
-57.7305
Jurs Ppsa 1
21.7373
Jurs Ppsa 3
1.49005
Jurs Wnsa 1
110.78
Jurs Wnsa 2
-142.374
Jurs Wnsa 3
-19.8525
Jurs Wpsa 1
7.4751
Jurs Wpsa 3
0.5124
Num Pi Bonds
0
Admet Psa 2 D
62.446
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.187
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.215
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
3
Admet Alog P98
1.874
Admet Ext Ppb
-6.17538
Drug Likeness
0.586
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
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
0
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
3
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
11
Organic Count
14
Rad Of Gyration
1.92047
Shadow Xyfrac
0.69126
Shadow Xzfrac
0.63387
Shadow Yzfrac
0.66735
Strain Energy
15.09
Es Count Ss Ch2
2
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
194.094
Molecular Sasa
361.68
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3423
Shadow Ylength
7.38973
Shadow Zlength
5.16018
Admet Bbb Level
3
Isomeric Smiles
C[C@@H]1C[C@H](CC2=C1C(=CC(=C2)O)O)O
Molecular Savol
316.064
Molecule Weight
194.25
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.78173
Admet Solubility
-1.581
Canonical Smiles
CC1CC(CC2=C1C(=CC(=C2)O)O)O
Minimized Energy
0.63
Molecular Weight
194.090
Molecular Volume
158.12
Molecular Weight
194.23
Molecule Formula
C11H14O3
Num Macro Chains
0
Molecular Formula
C11H14O3
Molecular Formula
C11H14O3
Molecular Formula
C11H14O3
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
123.156
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.546
Admet Ext Hepatotoxic
-2.39654
Admet Unknown Alog P98
0
Molecular Surface Area
195.9
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
60.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.34
Admet Ext Ppb Applicability#Md
9.98309
Fda Maximum Daily Dose (Fdamdd)
0.934
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.0815
Admet Ext Ppb Applicability#Mdpvalue
0.908513
Molecular Fractional Polar Surface Area
0.309
Admet Ext Hepatotoxic Applicability#Md
9.30839
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.309819
Quantitative Estimate Of Drug Likeness（Qed）
0.586