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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24599
- Core Entity Id
- 30533
- Source Entity Count
- 1
- Preferred Name
- Liguloxidol acetate
- Name En
- Pubchem Id
- 10062218
- Smiles Canonical
- CC1CCC2C13CC(CC(C2C)OC(=O)C)C(O3)(C)C
- Molecular Formula
- C17H28O3
- Molecular Weight
- 280.4080
- Inchikey
- KKRIHDXNMYBHAJ-IWEZOXBWSA-N
- Inchi
- InChI=1S/C17H28O3/c1-10-6-7-14-11(2)15(19-12(3)18)8-13-9-17(10,14)20-16(13,4)5/h10-11,13-15H,6-9H2,1-5H3/t10-,11-,13-,14-,15+,17+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@H]2[C@]13C[C@@H](C[C@@H]([C@@H]2C)OC(=O)C)C(O3)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5579
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6890
- Polar Surface Area
- 35.5300
- Molecular Volume
- 255.1900
- Alogp
- 2.8560
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Liguloxidol acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Liguloxidol acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Liguloxidol acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
liguloxidol acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
葫芦七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU LU QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kidneyleaf Goldenray
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
葫芦七HU LU QIKidneyleaf Goldenray
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033181
Npass
NPC158190
Tcmid
12810
Pub Chem
10062218
Tcmbank
TCMBANKIN031412TCMBANKIN050912
Etcm Ingredient
Liguloxidol acetate
Itcmdb Generated
ITX-INGREDIENT-35A281A0A862ITX-INGREDIENT-4533287D4035
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78418
Jx
1.91308
Jy
1.98149
Bic
0.83654
Cic
0.53774
Phi
3.29771
Sic
0.87557
Log D
2.856
Sc 0
20
Sc 1
22
Sc 2
36
Alog P
2.856
Chi 0
14.7067
Chi 1
9.26049
Chi 2
9.8689
In Ch I
InChI=1S/C17H28O3/c1-10-6-7-14-11(2)15(19-12(3)18)8-13-9-17(10,14)20-16(13,4)5/h10-11,13-15H,6-9H2,1-5H3/t10-,11-,13-,14-,15+,17+/m1/s1
Mol Wt
280.408
Pmi X
140.959
Energy
65.24
Sc 3 C
14
Sc 3 P
50
Smiles
CC1CCC2C13CC(CC(C2C)OC(=O)C)C(O3)(C)C
Zagreb
116
Chi 3 C
2.80853
Chi 3 P
7.88659
Chi V 0
13.4399
Chi V 1
8.13438
Chi V 2
7.8891
Kappa 1
14.9174
Kappa 2
4.75
Kappa 3
2.2032
Mol Log P
3.557900000000003
Sc 3 Ch
0
Alog P Mr
77.416
Chi 3 Ch
0
Dipole X
1.05315
Dipole Y
4.31964
Dipole Z
-0.52881
Iac Mean
1.23396
In Ch Ikey
KKRIHDXNMYBHAJ-IWEZOXBWSA-N
Is Chiral
0
Tcm Name
葫芦七
Admet Bbb
0.172
Chi V 3 C
1.91938
Chi V 3 P
6.42943
Es Sum D O
11.438
Es Sum T N
0
E Adj Equ
293.657
E Adj Mag
444.235
Hba Count
3
Hbd Count
0
Iac Total
59.2305
Jurs Rasa
0.86082
Jurs Rncg
0.28081
Jurs Rncs
3.49018
Jurs Rpcg
0.52427
Jurs Rpcs
2.91242
Jurs Rpsa
0.13917
Jurs Sasa
446.396
Jurs Tasa
384.268
Jurs Tpsa
62.1283
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
70.7889
Shadow Xz
48.5468
Shadow Yz
40.0739
Shadow Nu
1.92888
Tcm Name2
HU LU QI
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/4897.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.4775
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
12.334
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5241
Kappa 2 Am
4.54103
Kappa 3 Am
2.08732
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
1
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
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.141
Es Sum S Ch3
10.571
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-283.608
Jurs Dpsa 3
33.0146
Jurs Fnsa 1
0.81766
Jurs Fnsa 2
-1.07219
Jurs Fnsa 3
-0.06621
Jurs Fpsa 1
0.18233
Jurs Fpsa 2
0.0897
Jurs Fpsa 3
0.00775
Jurs Pnsa 1
365.002
Jurs Pnsa 2
-478.618
Jurs Pnsa 3
-29.5547
Jurs Ppsa 1
81.3943
Jurs Ppsa 3
3.45984
Jurs Wnsa 1
162.936
Jurs Wnsa 2
-213.653
Jurs Wnsa 3
-13.1931
Jurs Wpsa 1
36.3341
Jurs Wpsa 3
1.54446
Num Pi Bonds
0
Tcm Name En
Kidneyleaf Goldenray
Admet Psa 2 D
35.16
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
4.555
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.13
Es Sum Sss Nh
0
Es Sum Ssss C
-0.058
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.856
Admet Ext Ppb
-3.1925
Drug Likeness
0.689
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
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
5
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
28
Num Ring Bonds
14
Organic Count
20
Rad Of Gyration
2.28355
Shadow Xyfrac
0.60952
Shadow Xzfrac
0.65591
Shadow Yzfrac
0.66556
Strain Energy
9.01
Es Count Ss Ch2
4
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
280.204
Molecular Sasa
459.651
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9484
Shadow Ylength
9.71995
Shadow Zlength
6.19446
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1CC[C@H]2[C@]13C[C@@H](C[C@@H]([C@@H]2C)OC(=O)C)C(O3)(C)C
Molecular Savol
390.397
Num Atom Classes
19
Num Bridge Bonds
10
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.57946
Admet Solubility
-4.48
Canonical Smiles
CC1CCC2C13CC(CC(C2C)OC(=O)C)C(O3)(C)C
Minimized Energy
56.23
Molecular Weight
280.200
Molecular Volume
255.19
Molecular Weight
280.402
Num Macro Chains
0
Molecular Formula
C17H28O3
Molecular Formula
C17H28O3
Molecular Formula
C17H28O3
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
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
2
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
2
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.957
Admet Ext Hepatotoxic
-5.47955
Admet Unknown Alog P98
0
Molecular Surface Area
307.13
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
35.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.12
Admet Ext Ppb Applicability#Md
9.83077
Fda Maximum Daily Dose (Fdamdd)
0.105
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.26333
Admet Ext Ppb Applicability#Mdpvalue
0.938481
Molecular Fractional Polar Surface Area
0.115
Admet Ext Hepatotoxic Applicability#Md
10.4439
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.299011
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.031161
Quantitative Estimate Of Drug Likeness（Qed）
0.689