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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5299
- Core Entity Id
- 9078
- Source Entity Count
- 1
- Preferred Name
- 3(s)-3-butyl-3,5-dihydrophthalide
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C12H18O2
- Molecular Weight
- 194.2700
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.6350
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 26.3000
- Molecular Volume
- 176.6400
- Alogp
- 3.6350
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3(S)-3-Butyl-3,5-Dihydrophthalide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3(S)-3-Butyl-3,5-Dihydrophthalide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3(S)-3-Butyl-3,5-dihydrophthalide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3(s)-3-butyl-3,5-dihydrophthalide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3(s)-3-butyl-3,5-dihydrophthalide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3(s)-3-butyl-3,5-dihydrophthalide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009610
Tcmid
30692
Sym Map
SMIT20920
Tcmbank
TCMBANKIN040889
Etcm Ingredient
3(S)-3-Butyl-3,5-dihydrophthalide
Itcmdb Generated
ITX-INGREDIENT-4227EFA61AA2ITX-INGREDIENT-B77C0669B32E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32486
Jx
2.01537
Jy
2.08493
Bic
0.81342
Cic
0.48249
Phi
3.0162
Sic
0.87327
Log D
3.635
Sc 0
14
Sc 1
15
Sc 2
20
Type
Other ingredients
Alog P
3.635
Chi 0
9.96625
Chi 1
6.82569
Chi 2
5.72746
Pmi X
59.8344
Energy
19.7
Sc 3 C
4
Sc 3 P
27
Zagreb
70
Chi 3 C
0.67453
Chi 3 P
4.81426
Chi V 0
8.84359
Chi V 1
5.75508
Chi V 2
4.24707
Kappa 1
10.5155
Kappa 2
4.67999
Kappa 3
2.17283
Sc 3 Ch
0
Version
v2
Alog P Mr
55.43
Chi 3 Ch
0
Dipole X
-0.11514
Dipole Y
2.19569
Dipole Z
0.39296
Iac Mean
1.24755
Is Chiral
0
Suppress
0
Admet Bbb
0.554
Chi V 3 C
0.31545
Chi V 3 P
3.21473
Es Sum D O
11.501
Es Sum T N
0
E Adj Equ
151.918
E Adj Mag
212.877
Hba Count
2
Hbd Count
0
Iac Total
39.9218
Jurs Rasa
0.79876
Jurs Rncg
0.32401
Jurs Rncs
5.62416
Jurs Rpcg
0.71425
Jurs Rpcs
6.72798
Jurs Rpsa
0.20123
Jurs Sasa
375.853
Jurs Tasa
300.217
Jurs Tpsa
75.6358
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
56.9652
Shadow Xz
40.4721
Shadow Yz
26.8236
Shadow Nu
2.71046
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/1030.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.23355
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
5.397
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.90734
Kappa 2 Am
4.26217
Kappa 3 Am
1.92787
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
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
2.313
Es Sum S Ch3
2.173
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-323.683
Jurs Dpsa 3
35.1694
Jurs Fnsa 1
0.93059
Jurs Fnsa 2
-0.87458
Jurs Fnsa 3
-0.0831
Jurs Fpsa 1
0.0694
Jurs Fpsa 2
0.02809
Jurs Fpsa 3
0.01048
Jurs Pnsa 1
349.768
Jurs Pnsa 2
-328.71
Jurs Pnsa 3
-31.2304
Jurs Ppsa 1
26.0848
Jurs Ppsa 3
3.939
Jurs Wnsa 1
131.461
Jurs Wnsa 2
-123.547
Jurs Wnsa 3
-11.738
Jurs Wpsa 1
9.80405
Jurs Wpsa 3
1.48048
Num Pi Bonds
0
Admet Psa 2 D
26.23
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
7.81
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.136
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.635
Admet Ext Ppb
1.71719
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
3
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 Fragments
1
Num Hydrogens
18
Num Ring Bonds
10
Organic Count
14
Rad Of Gyration
2.28767
Shadow Xyfrac
0.56136
Shadow Xzfrac
0.70304
Shadow Yzfrac
0.71646
Strain Energy
5.15
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
194.131
Molecular Sasa
393.667
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4913
Shadow Ylength
8.12376
Shadow Zlength
4.60856
Admet Bbb Level
1
Molecular Savol
338.341
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.178642
Admet Solubility
-4.221
Minimized Energy
14.55
Molecular Weight
194.130
Molecular Volume
176.64
Molecular Weight
194.27
Num Macro Chains
0
Molecular Formula
C12H18O2
Molecular Formula
C12H18O2
Molecular Formula
C12H18O2
Num Aromatic Bonds
0
Num Aromatic Rings
0
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
3
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.639
Admet Ext Hepatotoxic
-7.2097
Admet Unknown Alog P98
0
Molecular Surface Area
208.29
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
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.125
Admet Ext Ppb Applicability#Md
12.9369
Fda Maximum Daily Dose (Fdamdd)
0.107
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
7.79877
Admet Ext Ppb Applicability#Mdpvalue
0.006945
Molecular Fractional Polar Surface Area
0.126
Admet Ext Hepatotoxic Applicability#Md
11.6339
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.833224
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000682
Quantitative Estimate Of Drug Likeness（Qed）
0.801