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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8890
- Core Entity Id
- 13050
- Source Entity Count
- 1
- Preferred Name
- 8-hydroxyisogermafurenolide
- Name En
- Pubchem Id
- 14038425
- Smiles Canonical
- Molecular Formula
- C15H20O3
- Molecular Weight
- 248.3200
- Inchikey
- SZSKOUUYIBMAJD-GLQYFDAESA-N
- Inchi
- InChI=1S/C15H20O3/c1-6-14(5)8-15(17)12(7-11(14)9(2)3)10(4)13(16)18-15/h6,11,17H,1-2,7-8H2,3-5H3/t11-,14+,15-/m0/s1
- Isomeric Smiles
- Cas Id
- 20267-91-8
- Ob Score
- Mol Logp
- 2.9050
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 46.5300
- Molecular Volume
- 219.8600
- Alogp
- 2.9050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-hydroxyisogermafurenolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-hydroxyisogermafurenolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-hydroxyisogermafurenolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-hydroxyisogermafurenolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Cas
20267-91-8
Herb
HBIN013782
Tcm Id
7347
Tcmbank
TCMBANKIN049601
Etcm Ingredient
8-hydroxyisogermafurenolide
Itcmdb Generated
ITX-INGREDIENT-1BFCC665E119
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.50325
Jx
2.43112
Jy
2.50973
Bic
0.77444
Cic
0.66666
Phi
2.87176
Sic
0.84012
Log D
2.905
Sc 0
18
Sc 1
19
Sc 2
31
Alog P
2.905
Chi 0
13.7152
Chi 1
8.23281
Chi 2
8.57161
Pmi X
98.1071
Cas Id
20267-91-8
Energy
30.91
Sc 3 C
13
Sc 3 P
42
Zagreb
100
37 Flag
37
Chi 3 C
2.60235
Chi 3 P
7.03882
Chi V 0
11.2468
Chi V 1
6.18271
Chi V 2
5.76723
C Count
15
Kappa 1
14.41
Kappa 2
4.52861
Kappa 3
2.17687
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
70.35
Chi 3 Ch
0
Dipole X
-4.86255
Dipole Y
-3.56194
Dipole Z
1.33548
Iac Mean
1.3059
Is Chiral
0
Admet Bbb
-0.001
Chi V 3 C
1.51542
Chi V 3 P
4.37792
Es Sum D O
11.633
Es Sum T N
0
E Adj Equ
238.867
E Adj Mag
369.16
Hba Count
2
Hbd Count
0
Iac Total
49.6244
Jurs Rasa
0.7381
Jurs Rncg
0.25389
Jurs Rncs
8.26987
Jurs Rpcg
0.54788
Jurs Rpcs
4.89617
Jurs Rpsa
0.26189
Jurs Sasa
419.505
Jurs Tasa
309.637
Jurs Tpsa
109.868
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
64.763
Shadow Xz
43.7143
Shadow Yz
32.7485
Shadow Nu
1.92143
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/没药/Structures/8-hydroxyisogermafurenolide.mol2
Chi V 3 Ch
0
Dipole Mag
6.17375
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
10.539
Es Sum Ss O
5.155
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.2466
Kappa 2 Am
3.90227
Kappa 3 Am
1.81873
Num Chains
7
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
7.888
Es Sum Dds N
0
Es Sum Ds Ch
1.835
Es Sum Dss C
1.87
Es Sum S Ch3
5.709
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-346.081
Jurs Dpsa 3
50.9254
Jurs Fnsa 1
0.91248
Jurs Fnsa 2
-1.29945
Jurs Fnsa 3
-0.11394
Jurs Fpsa 1
0.08751
Jurs Fpsa 2
0.04652
Jurs Fpsa 3
0.00746
Jurs Pnsa 1
382.793
Jurs Pnsa 2
-545.125
Jurs Pnsa 3
-47.7958
Jurs Ppsa 1
36.712
Jurs Ppsa 3
3.12966
Jurs Wnsa 1
160.583
Jurs Wnsa 2
-228.683
Jurs Wnsa 3
-20.0506
Jurs Wpsa 1
15.4009
Jurs Wpsa 3
1.3129
Num Pi Bonds
0
Admet Psa 2 D
47.046
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.949
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.175
Es Sum Sss Nh
0
Es Sum Ssss C
-1.759
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
2.905
Admet Ext Ppb
-1.07047
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
2
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
4
Es Count S Ch3
3
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
20
Num Ring Bonds
10
Organic Count
18
Rad Of Gyration
1.98513
Shadow Xyfrac
0.64872
Shadow Xzfrac
0.65146
Shadow Yzfrac
0.6303
Strain Energy
6.48
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
248.141
Molecular Sasa
417.272
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.3548
Shadow Ylength
8.79198
Shadow Zlength
5.90955
Admet Bbb Level
2
Molecular Savol
361.498
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
0.194802
Admet Solubility
-3.699
Minimized Energy
24.43
Molecular Weight
248.140
Molecular Volume
219.86
Molecular Weight
248.32
Num Macro Chains
0
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.972
Admet Ext Hepatotoxic
-5.16324
Admet Unknown Alog P98
0
Molecular Surface Area
278.54
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.203
Admet Ext Ppb Applicability#Md
11.0891
Fda Maximum Daily Dose (Fdamdd)
0.956
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.58479
Admet Ext Ppb Applicability#Mdpvalue
0.440544
Molecular Fractional Polar Surface Area
0.167
Admet Ext Hepatotoxic Applicability#Md
9.55705
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.205194
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.210687
Quantitative Estimate Of Drug Likeness（Qed）
0.603