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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42109
- Core Entity Id
- 85120
- Source Entity Count
- 1
- Preferred Name
- curdionolide A
- Name En
- Pubchem Id
- 44254209
- Smiles Canonical
- CC1=C2CC(=O)[C@@H](C)CC/C=C(\C)C[C@@]2(O)OC1=O
- Molecular Formula
- C15H20O4
- Molecular Weight
- 264.3170
- Inchikey
- SCOXWKWLFRIELY-CJXNBAGQSA-N
- Inchi
- InChI=1S/C15H20O4/c1-9-5-4-6-10(2)13(16)7-12-11(3)14(17)19-15(12,18)8-9/h5,10,18H,4,6-8H2,1-3H3/b9-5+/t10-,15+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.4840
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 63.6000
- Molecular Volume
- 226.7200
- Alogp
- 2.4840
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
curdionolide A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
curdionolide A
Role
preferred
Source
TCMBank
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
TCMBANKIN006812
Etcm Ingredient
curdionolide A
Itcmdb Generated
ITX-INGREDIENT-B32BB4F243C3ITX-INGREDIENT-D0FD7039C6CA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.53688
Jx
2.35277
Jy
2.44853
Bic
0.77141
Cic
0.71104
Phi
3.74078
Sic
0.83261
Log D
2.484
Sc 0
19
Sc 1
20
Sc 2
30
Alog P
2.484
Chi 0
14.2067
Chi 1
8.83202
Chi 2
8.73151
Pmi X
137.845
Energy
39.69
Sc 3 C
10
Sc 3 P
38
Smiles
C1([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[C@]2(O[H])C(=C(C([H])([H])[H])C(=O)O2)C([H])([H])C(=O)[C@@]1([H])C([H])([H])[H]
Zagreb
100
37 Flag
37
Chi 3 C
2.10866
Chi 3 P
6.98398
Chi V 0
11.6551
Chi V 1
6.67551
Chi V 2
5.62619
C Count
15
Kappa 1
15.39
Kappa 2
5.78
Kappa 3
3.19113
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
72.224
Chi 3 Ch
0
Dipole X
2.75448
Dipole Y
-2.23039
Dipole Z
-2.95733
Iac Mean
1.36125
Is Chiral
0
Tcm Name
莪朮
Admet Bbb
-0.404
Chi V 3 C
1.00805
Chi V 3 P
4.00352
Es Sum D O
23.783
Es Sum T N
0
E Adj Equ
243.936
E Adj Mag
354.413
Hba Count
3
Hbd Count
0
Iac Total
53.0888
Jurs Rasa
0.7102
Jurs Rncg
0.23163
Jurs Rncs
4.26892
Jurs Rpcg
0.3932
Jurs Rpcs
3.32394
Jurs Rpsa
0.28979
Jurs Sasa
420.34
Jurs Tasa
298.526
Jurs Tpsa
121.814
Num Atoms
19
Num Bonds
20
Num Rings
2
Shadow Xy
65.3423
Shadow Xz
43.2808
Shadow Yz
39.8057
Shadow Nu
1.7746
Tcm Name2
温郁金Curcuma wenyujin
V Adj Equ
181.343
V Adj Mag
212.877
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/curdionolide A.mol2
Chi V 3 Ch
0
Dipole Mag
4.61601
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
10.554
Es Sum Ss O
5.1
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.1555
Kappa 2 Am
5.02101
Kappa 3 Am
2.69446
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
2.006
Es Sum Dss C
1.313
Es Sum S Ch3
5.405
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-302.476
Jurs Dpsa 3
48.776
Jurs Fnsa 1
0.85979
Jurs Fnsa 2
-1.3412
Jurs Fnsa 3
-0.1062
Jurs Fpsa 1
0.1402
Jurs Fpsa 2
0.10386
Jurs Fpsa 3
0.00984
Jurs Pnsa 1
361.408
Jurs Pnsa 2
-563.759
Jurs Pnsa 3
-44.6397
Jurs Ppsa 1
58.9324
Jurs Ppsa 3
4.13637
Jurs Wnsa 1
151.914
Jurs Wnsa 2
-236.971
Jurs Wnsa 3
-18.7639
Jurs Wpsa 1
24.7717
Jurs Wpsa 3
1.73868
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
64.347
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
1.95
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.068
Es Sum Sss Nh
0
Es Sum Ssss C
-1.631
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
2.484
Admet Ext Ppb
0.712003
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
1
Es Count Dss C
5
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
14
Organic Count
19
Rad Of Gyration
2.25412
Shadow Xyfrac
0.63681
Shadow Xzfrac
0.68148
Shadow Yzfrac
0.68843
Strain Energy
8.56
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
264.136
Molecular Sasa
447.893
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
10.6163
Shadow Ylength
9.66523
Shadow Zlength
5.98231
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-breaking mass-eliminating medicinal
Admet Bbb Level
2
Molecular Savol
388.309
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.168485
Admet Solubility
-3.559
Minimized Energy
31.13
Molecular Weight
264.140
Molecular Volume
226.72
Molecular Weight
264.317
Num Macro Chains
0
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.508
Admet Ext Hepatotoxic
-5.8604
Admet Unknown Alog P98
0
Molecular Surface Area
282.13
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
4
Molecular Polar Surface Area
63.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.249
Admet Ext Ppb Applicability#Md
11.2075
Fda Maximum Daily Dose (Fdamdd)
0.704
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.0997
Admet Ext Ppb Applicability#Mdpvalue
0.380727
Molecular Fractional Polar Surface Area
0.225
Admet Ext Hepatotoxic Applicability#Md
11.8477
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.100931
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000299
Quantitative Estimate Of Drug Likeness（Qed）
0.538