Relationship Network
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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4041
- Core Entity Id
- 7678
- Source Entity Count
- 1
- Preferred Name
- 3beta-acetoxy-atractylon
- Name En
- Pubchem Id
- 177825151
- Smiles Canonical
- CC1=COC2=C1CC3C(=C)C(CCC3(C2)C)OC(=O)C
- Molecular Formula
- C17H24O3
- Molecular Weight
- 276.3710
- Inchikey
- YYGOPZCCRBWMBK-ZMSDIMECSA-N
- Inchi
- InChI=1S/C17H22O3/c1-10-9-19-16-8-17(4)6-5-15(20-12(3)18)11(2)14(17)7-13(10)16/h9,14-15H,2,5-8H2,1,3-4H3/t14-,15+,17+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.5150
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 39.4400
- Molecular Volume
- 242.8400
- Alogp
- 3.5150
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3Beta-Acetoxy-Atractylon
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3beta-Acetoxy-atractylon
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3beta-acetoxy-atractylon
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta-acetoxy-atractylon
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3beta-acetoxy-atractylon
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3β-acetoxy-atractylon
Role
alias
Source
HERB_v2
Preferred
No
Name
3β-acetoxy-atractylon
Role
alias
Source
TCMBank
Preferred
No
Name
3β-acetoxy-atractylon
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3β-acetoxy-atractylon
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008150
Tcmid
12525538
Sym Map
SMIT18898
Tcmbank
TCMBANKIN045624
Etcm Ingredient
3beta-Acetoxy-atractylon
Itcmdb Generated
ITX-INGREDIENT-C2D7AB20264D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.88418
Jx
1.8368
Jy
1.89641
Bic
0.83129
Cic
0.43774
Phi
3.27998
Sic
0.89871
Log D
3.515
Sc 0
20
Sc 1
22
Sc 2
34
Type
Other ingredients
Alog P
3.515
Chi 0
14.4912
Chi 1
9.4045
Chi 2
9.46633
Pmi X
71.2365
Energy
54.97
Sc 3 C
11
Sc 3 P
46
Zagreb
112
Chi 3 C
2.22625
Chi 3 P
7.7176
Chi V 0
12.8626
Chi V 1
7.63585
Chi V 2
7.00754
Kappa 1
14.9174
Kappa 2
5.32525
Kappa 3
2.60302
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
77.184
Chi 3 Ch
0
Dipole X
-2.73158
Dipole Y
4.85766
Dipole Z
-0.37626
Iac Mean
1.27123
Is Chiral
0
Suppress
0
Admet Bbb
0.319
Chi V 3 C
1.59734
Chi V 3 P
5.61257
Es Sum D O
11.271
Es Sum T N
0
E Adj Equ
283.399
E Adj Mag
413.947
Hba Count
3
Hbd Count
0
Iac Total
55.9341
Jurs Rasa
0.82475
Jurs Rncg
0.25748
Jurs Rncs
6.62123
Jurs Rpcg
0.55855
Jurs Rpcs
3.77738
Jurs Rpsa
0.17524
Jurs Sasa
458.012
Jurs Tasa
377.747
Jurs Tpsa
80.265
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
73.5602
Shadow Xz
52.6606
Shadow Yz
31.7251
Shadow Nu
2.29114
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/53.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
5.58569
Es Sum Aa N
0
Es Sum Aa O
5.742
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
5.534
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.8731
Kappa 2 Am
4.72853
Kappa 3 Am
2.25564
Num Chains
5
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
1.888
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.839
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.152
Es Sum S Ch3
8.26
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-164.316
Jurs Dpsa 3
37.0629
Jurs Fnsa 1
0.67937
Jurs Fnsa 2
-0.84932
Jurs Fnsa 3
-0.06875
Jurs Fpsa 1
0.32062
Jurs Fpsa 2
0.14805
Jurs Fpsa 3
0.01217
Jurs Pnsa 1
311.164
Jurs Pnsa 2
-388.998
Jurs Pnsa 3
-31.4849
Jurs Ppsa 1
146.848
Jurs Ppsa 3
5.57803
Jurs Wnsa 1
142.517
Jurs Wnsa 2
-178.166
Jurs Wnsa 3
-14.4204
Jurs Wpsa 1
67.2581
Jurs Wpsa 3
2.5548
Num Pi Bonds
0
Admet Psa 2 D
38.785
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.173
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.072
Es Sum Sss Nh
0
Es Sum Ssss C
0.285
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
3.515
Admet Ext Ppb
1.04573
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
4
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
24
Num Ring Bonds
15
Organic Count
20
Rad Of Gyration
3.03223
Shadow Xyfrac
0.66737
Shadow Xzfrac
0.58506
Shadow Yzfrac
0.65945
Strain Energy
13.03
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
276.173
Molecular Sasa
470.656
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3604
Shadow Ylength
7.67546
Shadow Zlength
6.26777
Admet Bbb Level
1
Molecular Savol
405.483
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.03926
Admet Solubility
-4.934
Herb Alias Names
3β-acetoxy-atractylon
Minimized Energy
41.94
Molecular Weight
276.170
Molecular Volume
242.84
Molecular Weight
276.371
Num Macro Chains
0
Molecular Formula
C17H24O3
Num Aromatic Bonds
5
Num Aromatic Rings
1
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
66.26
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.048
Admet Ext Hepatotoxic
-4.44543
Admet Unknown Alog P98
0
Molecular Surface Area
303.96
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
3
Molecular Polar Surface Area
39.44
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.14
Admet Ext Ppb Applicability#Md
13.5003
Fda Maximum Daily Dose (Fdamdd)
0.067
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.4981
Admet Ext Ppb Applicability#Mdpvalue
0.000879
Molecular Fractional Polar Surface Area
0.129
Admet Ext Hepatotoxic Applicability#Md
10.834
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.010369
Quantitative Estimate Of Drug Likeness（Qed）
0.735