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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4566
- Core Entity Id
- 8266
- Source Entity Count
- 1
- Preferred Name
- 3'-isobutyryloxy-o-acetyl-2',3'-dihyero-oroselol
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C20H24O7
- Molecular Weight
- 376.4000
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.1080
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 88.1300
- Molecular Volume
- 310.4100
- Alogp
- 3.1080
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-Isobutyryloxy-O-acetyl-2',3'-dihyero-oroselol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3'-isobutyryloxy-o-acetyl-2',3'-dihyero-oroselol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3'-isobutyryloxy-o-acetyl-2',3'-dihyero-oroselol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-isobutyryloxy-o-acetyl-2',3'-dihyero-oroselol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008765
Tcmid
31333
Tcmbank
TCMBANKIN044958
Etcm Ingredient
3'-Isobutyryloxy-O-acetyl-2',3'-dihyero-oroselol
Itcmdb Generated
ITX-INGREDIENT-F896AB1EC011
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.88415
Jx
1.96912
Jy
2.09433
Bic
0.75725
Cic
0.87073
Phi
5.31364
Sic
0.81687
Log D
3.108
Sc 0
27
Sc 1
29
Sc 2
44
Alog P
3.108
Chi 0
19.9304
Chi 1
12.5971
Chi 2
12.8065
Pmi X
264.669
Energy
63.29
Sc 3 C
14
Sc 3 P
57
Zagreb
146
Chi 3 C
3.15089
Chi 3 P
9.54529
Chi V 0
16.1587
Chi V 1
9.03037
Chi V 2
7.68742
Kappa 1
21.7027
Kappa 2
8.39359
Kappa 3
4.60941
Sc 3 Ch
0
Alog P Mr
93.958
Chi 3 Ch
0
Dipole X
0.38783
Dipole Y
0.39961
Dipole Z
1.19073
Iac Mean
1.43459
Is Chiral
0
Admet Bbb
-0.58
Chi V 3 C
1.62781
Chi V 3 P
4.6719
Es Sum D O
35.735
Es Sum T N
0
E Adj Equ
406.645
E Adj Mag
568.43
Hba Count
7
Hbd Count
0
Iac Total
73.1645
Jurs Rasa
0.79119
Jurs Rncg
0.14535
Jurs Rncs
1.43281
Jurs Rpcg
0.18131
Jurs Rpcs
1.40138
Jurs Rpsa
0.2088
Jurs Sasa
526.586
Jurs Tasa
416.633
Jurs Tpsa
109.953
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
94.354
Shadow Xz
51.3751
Shadow Yz
45.7926
Shadow Nu
2.10114
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/4357.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.31451
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
22.654
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.8212
Kappa 2 Am
7.23812
Kappa 3 Am
3.8659
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
3.607
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.203
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.228
Es Sum S Ch3
8.152
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-238.204
Jurs Dpsa 3
47.3275
Jurs Fnsa 1
0.72617
Jurs Fnsa 2
-1.67982
Jurs Fnsa 3
-0.07343
Jurs Fpsa 1
0.27382
Jurs Fpsa 2
0.40207
Jurs Fpsa 3
0.01645
Jurs Pnsa 1
382.395
Jurs Pnsa 2
-884.566
Jurs Pnsa 3
-38.6628
Jurs Ppsa 1
144.191
Jurs Ppsa 3
8.66472
Jurs Wnsa 1
201.364
Jurs Wnsa 2
-465.8
Jurs Wnsa 3
-20.3593
Jurs Wpsa 1
75.9291
Jurs Wpsa 3
4.56272
Num Pi Bonds
0
Admet Psa 2 D
87.622
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.842
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.982
Es Sum Sss Nh
0
Es Sum Ssss C
-1.072
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
0
Admet Alog P98
3.108
Admet Ext Ppb
-0.072429
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
3
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 Fragments
1
Num Hydrogens
24
Num Ring Bonds
15
Organic Count
27
Rad Of Gyration
3.12217
Shadow Xyfrac
0.66545
Shadow Xzfrac
0.64218
Shadow Yzfrac
0.67859
Strain Energy
37.74
Es Count Ss Ch2
2
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
376.152
Molecular Sasa
563.052
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9651
Shadow Ylength
10.9362
Shadow Zlength
6.17047
Admet Bbb Level
3
Molecular Savol
491.32
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.81559
Admet Solubility
-4.514
Minimized Energy
25.55
Molecular Weight
376.150
Molecular Volume
310.41
Molecular Weight
376.4
Num Macro Chains
0
Molecular Formula
C20H24O7
Molecular Formula
C20H24O7
Molecular Formula
C20H24O7
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
121.292
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.125
Admet Ext Hepatotoxic
-3.63402
Admet Unknown Alog P98
0
Molecular Surface Area
386.55
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
7
Molecular Polar Surface Area
88.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.215
Admet Ext Ppb Applicability#Md
11.7404
Fda Maximum Daily Dose (Fdamdd)
0.079
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.1601
Admet Ext Ppb Applicability#Mdpvalue
0.162091
Molecular Fractional Polar Surface Area
0.227
Admet Ext Hepatotoxic Applicability#Md
11.7404
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000454
Quantitative Estimate Of Drug Likeness（Qed）
0.590