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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 47094
- Core Entity Id
- 90105
- Source Entity Count
- 1
- Preferred Name
- hydroxyisogermafurenolide
- Name En
- Pubchem Id
- 46853510
- Smiles Canonical
- C=C[C@@]1(C)C[C@@]2(O)OC(=O)C(C)=C2C[C@@H]1C(=C)C
- Molecular Formula
- C15H20O3
- Molecular Weight
- 248.3180
- Inchikey
- SZSKOUUYIBMAJD-BYCMXARLSA-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-/m1/s1
- Isomeric Smiles
- Cas Id
- 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
- 218.4900
- Alogp
- 2.9050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
hydroxyisogermafurenolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
hydroxyisogermafurenolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
莪朮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
温郁金Curcuma wenyujin
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Curcuma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.破血消症药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-breaking mass-eliminating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
莪朮温郁金Curcuma wenyujinCurcuma8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal4.破血消症药(6-6)blood-breaking mass-eliminating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN024063
Etcm Ingredient
hydroxyisogermafurenolide
Itcmdb Generated
ITX-INGREDIENT-1E39DE02FDF5ITX-INGREDIENT-E1032567169D
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
102.619
Energy
31.43
Sc 3 C
13
Sc 3 P
42
Smiles
C([H])([H])=C([H])[C@@]1(C([H])([H])[H])C([H])([H])[C@]2(O[H])C(=C(C([H])([H])[H])C(=O)O2)C([H])([H])[C@]1([H])C(=C([H])[H])C([H])([H])[H]
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
-5.22089
Dipole Y
-2.1663
Dipole Z
1.19024
Iac Mean
1.3059
Is Chiral
0
Tcm Name
莪朮
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
0.74492
Jurs Rncg
0.25389
Jurs Rncs
8.16105
Jurs Rpcg
0.54788
Jurs Rpcs
4.89617
Jurs Rpsa
0.25507
Jurs Sasa
417.284
Jurs Tasa
310.844
Jurs Tpsa
106.439
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
65.1578
Shadow Xz
43.9382
Shadow Yz
34.515
Shadow Nu
1.96731
Tcm Name2
温郁金Curcuma wenyujin
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/4.破血消症药(6-6)/莪朮/温郁金Curcuma wenyujin/Structure/hydroxyisogermafurenolide.mol2
Chi V 3 Ch
0
Dipole Mag
5.77643
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
-354.487
Jurs Dpsa 3
50.738
Jurs Fnsa 1
0.92475
Jurs Fnsa 2
-1.31692
Jurs Fnsa 3
-0.11428
Jurs Fpsa 1
0.07524
Jurs Fpsa 2
0.04
Jurs Fpsa 3
0.00731
Jurs Pnsa 1
385.885
Jurs Pnsa 2
-549.529
Jurs Pnsa 3
-47.6857
Jurs Ppsa 1
31.3984
Jurs Ppsa 3
3.05223
Jurs Wnsa 1
161.024
Jurs Wnsa 2
-229.31
Jurs Wnsa 3
-19.8985
Jurs Wpsa 1
13.102
Jurs Wpsa 3
1.27364
Num Pi Bonds
0
Tcm Name En
Curcuma
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
4.破血消症药(6-6)
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
1.98189
Shadow Xyfrac
0.61469
Shadow Xzfrac
0.64482
Shadow Yzfrac
0.64057
Strain Energy
6.86
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
11.5781
Shadow Ylength
9.15529
Shadow Zlength
5.88521
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-breaking mass-eliminating medicinal
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
24.57
Molecular Weight
248.140
Molecular Volume
218.49
Molecular Weight
248.318
Num Macro Chains
0
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)
0.841
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