Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 6Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40859
- Core Entity Id
- 83870
- Source Entity Count
- 1
- Preferred Name
- (5R,6S)-6-acetoxy-5-hexadecanolide
- Name En
- Pubchem Id
- 205992
- Smiles Canonical
- CCCCCCCCCC[C@H](OC(C)=O)[C@H]1CCCC(=O)O1
- Molecular Formula
- C18H32O4
- Molecular Weight
- 312.4440
- Inchikey
- SPOXUSGCKOQPRB-DLBZAZTESA-N
- Inchi
- InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-12-16(21-15(2)19)17-13-11-14-18(20)22-17/h16-17H,3-14H2,1-2H3/t16-,17+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.1510
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 12
- Drug Likeness
- Polar Surface Area
- 52.6000
- Molecular Volume
- 287.4300
- Alogp
- 5.1510
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(5R,6S)-6-acetoxy-5-hexadecanolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5r,6s)-6-acetoxy-5-hexadecanolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN002544
Etcm Ingredient
(5r,6s)-6-acetoxy-5-hexadecanolide
Itcmdb Generated
ITX-INGREDIENT-67C55FA5BF2AITX-INGREDIENT-CC1CA840BDB9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.00488
Jx
2.13075
Jy
2.23218
Bic
0.65537
Cic
1.45454
Phi
10.3366
Sic
0.67382
Log D
5.151
Sc 0
22
Sc 1
22
Sc 2
26
Alog P
5.151
Chi 0
16.2089
Chi 1
10.6302
Chi 2
8.68503
Pmi X
107.114
Energy
12.21
Sc 3 C
4
Sc 3 P
28
Smiles
C1(=O)O[C@@]([H])([C@@]([H])(OC(C([H])([H])[H])=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]
Zagreb
96
37 Flag
37
Chi 3 C
1.03025
Chi 3 P
5.84624
Chi V 0
14.273
Chi V 1
8.99839
Chi V 2
6.33197
C Count
18
Kappa 1
20.0454
Kappa 2
12.426
Kappa 3
9.69387
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
85.773
Chi 3 Ch
0
Dipole X
11.5615
Dipole Y
5.73994
Dipole Z
1.1211
Iac Mean
1.2538
Is Chiral
0
Tcm Name
地肤子
Admet Bbb
0.608
Chi V 3 C
0.3347
Chi V 3 P
4.22656
Es Sum D O
22.653
Es Sum T N
0
E Adj Equ
238.196
E Adj Mag
296.423
Hba Count
4
Hbd Count
0
Iac Total
67.7053
Jurs Rasa
0.80662
Jurs Rncg
0.17888
Jurs Rncs
1.11166
Jurs Rpcg
0.34224
Jurs Rpcs
2.81044
Jurs Rpsa
0.19337
Jurs Sasa
587.178
Jurs Tasa
473.633
Jurs Tpsa
113.546
Num Atoms
22
Num Bonds
22
Num Rings
1
Shadow Xy
91.3469
Shadow Xz
72.8885
Shadow Yz
32.6966
Shadow Nu
3.82953
V Adj Equ
212.717
V Adj Mag
240.215
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/2.利水通淋药(11-11)/地肤子/structure/(5R,6S)-6-acetoxy-5-hexadecanolide.mol2
Chi V 3 Ch
0
Dipole Mag
12.9566
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
10.737
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.307
Kappa 2 Am
11.7784
Kappa 3 Am
9.1151
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
-0.449
Es Sum S Ch3
3.651
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-318.601
Jurs Dpsa 3
53.4179
Jurs Fnsa 1
0.77129
Jurs Fnsa 2
-1.33708
Jurs Fnsa 3
-0.07776
Jurs Fpsa 1
0.2287
Jurs Fpsa 2
0.17451
Jurs Fpsa 3
0.01322
Jurs Pnsa 1
452.89
Jurs Pnsa 2
-785.1
Jurs Pnsa 3
-45.6544
Jurs Ppsa 1
134.289
Jurs Ppsa 3
7.76345
Jurs Wnsa 1
265.927
Jurs Wnsa 2
-460.994
Jurs Wnsa 3
-26.8073
Jurs Wpsa 1
78.8513
Jurs Wpsa 3
4.55853
Num Pi Bonds
0
Tcm Name En
Kochia scoparia
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
2.利水通淋药(11-11)
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
12.909
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.504
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
5.151
Admet Ext Ppb
-0.790034
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
2
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 Fragments
1
Num Hydrogens
32
Num Ring Bonds
6
Organic Count
22
Rad Of Gyration
4.22828
Shadow Xyfrac
0.4887
Shadow Xzfrac
0.67102
Shadow Yzfrac
0.66988
Strain Energy
7.28
Es Count Ss Ch2
12
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
312.23
Molecular Sasa
585.578
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.3955
Shadow Ylength
9.1646
Shadow Zlength
5.32583
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and strangury-relieving medicinal
Admet Bbb Level
1
Molecular Savol
499.339
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.25675
Admet Solubility
-4.77
Minimized Energy
4.93
Molecular Weight
312.230
Molecular Volume
287.43
Molecular Weight
312.444
Num Macro Chains
0
Molecular Formula
C18H32O4
Molecular Formula
C18H32O4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
22
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
12
Molecular Polar Sasa
82.3911
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-5.647
Admet Ext Hepatotoxic
-16.4509
Admet Unknown Alog P98
0
Molecular Surface Area
357.7
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
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
52.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.14
Admet Ext Ppb Applicability#Md
11.195
Fda Maximum Daily Dose (Fdamdd)
0.057
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.4039
Admet Ext Ppb Applicability#Mdpvalue
0.386935
Molecular Fractional Polar Surface Area
0.147
Admet Ext Hepatotoxic Applicability#Md
8.50237
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.010168
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.703755
Quantitative Estimate Of Drug Likeness（Qed）
0.415