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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19168
- Core Entity Id
- 24485
- Source Entity Count
- 1
- Preferred Name
- Feroxin a
- Name En
- Pubchem Id
- 5317339
- Smiles Canonical
- CC1CC(CC2=CC(=CC(=C12)O)O)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C17H24O8
- Molecular Weight
- 356.3710
- Inchikey
- OFPJQOYOGGSWNY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H24O8/c1-7-2-10(4-8-3-9(19)5-11(20)13(7)8)24-17-16(23)15(22)14(21)12(6-18)25-17/h3,5,7,10,12,14-23H,2,4,6H2,1H3
- Isomeric Smiles
- CC1CC(CC2=C1C(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.6674
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4190
- Polar Surface Area
- 139.8400
- Molecular Volume
- 277.8200
- Alogp
- 0.1270
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Feroxin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Feroxin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Feroxin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
feroxin a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026453
Npass
NPC271542
Tcmid
7761
Pub Chem
5317339
Tcmbank
TCMBANKIN038421
Etcm Ingredient
Feroxin A
Itcmdb Generated
ITX-INGREDIENT-ACE85F4CE078
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.70346
Jx
1.67572
Jy
1.77708
Bic
0.75474
Cic
0.94039
Phi
5.42442
Sic
0.79749
Log D
0.126
Sc 0
25
Sc 1
27
Sc 2
40
Alog P
0.127
Chi 0
18.3006
Chi 1
11.8118
Chi 2
11.1832
In Ch I
InChI=1S/C17H24O8/c1-7-2-10(4-8-3-9(19)5-11(20)13(7)8)24-17-16(23)15(22)14(21)12(6-18)25-17/h3,5,7,10,12,14-23H,2,4,6H2,1H3
Mol Wt
356.3710000000001
Pmi X
163.332
Energy
21.58
Sc 3 C
11
Sc 3 P
54
Smiles
CC1CC(CC2=CC(=CC(=C12)O)O)OC3C(C(C(C(O3)CO)O)O)O
Zagreb
134
Chi 3 C
2.15266
Chi 3 P
9.59072
Chi V 0
13.8172
Chi V 1
8.32145
Chi V 2
6.83393
Kappa 1
19.7531
Kappa 2
7.93499
Kappa 3
3.98353
Mol Log P
-0.6674000000000003
Sc 3 Ch
0
Alog P Mr
85.559
Chi 3 Ch
0
Dipole X
-4.33106
Dipole Y
-3.55717
Dipole Z
0.15781
Iac Mean
1.46111
In Ch Ikey
OFPJQOYOGGSWNY-UHFFFAOYSA-N
Is Chiral
0
Chi V 3 C
1.04527
Chi V 3 P
4.96047
Es Sum D O
0
Es Sum T N
0
E Adj Equ
363.865
E Adj Mag
505.754
Hba Count
2
Hbd Count
6
Iac Total
71.5948
Jurs Rasa
0.48429
Jurs Rncg
0.12562
Jurs Rncs
4.71105
Jurs Rpcg
0.19717
Jurs Rpcs
1.66683
Jurs Rpsa
0.5157
Jurs Sasa
520.662
Jurs Tasa
252.153
Jurs Tpsa
268.508
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
95.315
Shadow Xz
50.3903
Shadow Yz
30.3688
Shadow Nu
3.53647
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/3067.mol2
Reference
732
Chi V 3 Ch
0
Dipole Mag
5.60681
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
58.68
Es Sum Ss O
11.157
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.684
Kappa 2 Am
7.25812
Kappa 3 Am
3.57451
Num Hdonors
6
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
2.863
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.489
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
1.915
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-321.161
Jurs Dpsa 3
114.76
Jurs Fnsa 1
0.80841
Jurs Fnsa 2
-2.53232
Jurs Fnsa 3
-0.20149
Jurs Fpsa 1
0.19158
Jurs Fpsa 2
0.18126
Jurs Fpsa 3
0.01892
Jurs Pnsa 1
420.911
Jurs Pnsa 2
-1318.48
Jurs Pnsa 3
-104.908
Jurs Ppsa 1
99.7503
Jurs Ppsa 3
9.85208
Jurs Wnsa 1
219.152
Jurs Wnsa 2
-686.481
Jurs Wnsa 3
-54.6214
Jurs Wpsa 1
51.9362
Jurs Wpsa 3
5.1296
Num Pi Bonds
0
Admet Psa 2 D
142.753
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
6
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.41
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.016
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
6
Admet Alog P98
0.127
Admet Ext Ppb
-22.5617
Drug Likeness
0.419
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
8
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.65859
Shadow Xyfrac
0.66261
Shadow Xzfrac
0.75324
Shadow Yzfrac
0.74661
Strain Energy
19.96
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
7
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
356.147
Molecular Sasa
525.928
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.3812
Shadow Ylength
9.35214
Shadow Zlength
4.3493
Admet Bbb Level
4
Isomeric Smiles
CC1CC(CC2=C1C(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O
Molecular Savol
457.071
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.28396
Admet Solubility
-1.492
Canonical Smiles
CC1CC(CC2=C1C(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O
Minimized Energy
1.62
Molecular Weight
356.150
Molecular Volume
277.82
Molecular Weight
356.368
Num Macro Chains
0
Molecular Formula
C17H24O8
Molecular Formula
C17H24O8
Molecular Formula
C17H24O8
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
241.722
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.405
Admet Ext Hepatotoxic
-10.14
Admet Unknown Alog P98
0
Molecular Surface Area
340.06
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
139.84
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.459
Admet Ext Ppb Applicability#Md
12.0531
Fda Maximum Daily Dose (Fdamdd)
0.980
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.2703
Admet Ext Ppb Applicability#Mdpvalue
0.083986
Molecular Fractional Polar Surface Area
0.411
Admet Ext Hepatotoxic Applicability#Md
10.1535
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.063869
Quantitative Estimate Of Drug Likeness（Qed）
0.419