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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 48526
- Core Entity Id
- 91537
- Source Entity Count
- 1
- Preferred Name
- curcolide
- Name En
- Pubchem Id
- 50993975
- Smiles Canonical
- CC1=C2C[C@@H]3[C@@](C)(C[C@]2(O)OC1=O)[C@H](O)CC[C@@]3(C)O
- Molecular Formula
- C15H22O5
- Molecular Weight
- 282.3320
- Inchikey
- BWOFLNFAFOQHRS-BBIZWXPBSA-N
- Inchi
- InChI=1S/C15H22O5/c1-8-9-6-10-13(2,7-15(9,19)20-12(8)17)11(16)4-5-14(10,3)18/h10-11,16,18-19H,4-7H2,1-3H3/t10-,11-,13-,14-,15+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.8020
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 86.9900
- Molecular Volume
- 235.2900
- Alogp
- 0.8020
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
curcolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
curcolide
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
TCMBANKIN028706
Etcm Ingredient
curcolide
Itcmdb Generated
ITX-INGREDIENT-794CC9EDE61DITX-INGREDIENT-B61EF21C5933
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.64144
Jx
2.01781
Jy
2.09997
Bic
0.79421
Cic
0.68048
Phi
2.77841
Sic
0.84255
Log D
0.802
Sc 0
20
Sc 1
22
Sc 2
38
Alog P
0.802
Chi 0
14.9223
Chi 1
9.10062
Chi 2
10.2002
Pmi X
121.119
Energy
54.27
Sc 3 C
17
Sc 3 P
53
Smiles
C1([H])([H])[C@@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])[C@@]2(O[H])C(=C(C([H])([H])[H])C(=O)O2)C3([H])[H])[C@]3([H])[C@@](O[H])(C([H])([H])[H])C1([H])[H]
Zagreb
120
37 Flag
37
Chi 3 C
3.39801
Chi 3 P
8.57691
Chi V 0
12.1413
Chi V 1
7.16452
Chi V 2
7.1284
C Count
15
Kappa 1
14.9174
Kappa 2
4.26315
Kappa 3
1.96084
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
71.922
Chi 3 Ch
0
Dipole X
-6.08139
Dipole Y
-3.12382
Dipole Z
-1.23027
Iac Mean
1.38468
Is Chiral
0
Tcm Name
莪朮
Admet Bbb
-1.309
Chi V 3 C
1.98521
Chi V 3 P
5.75259
Es Sum D O
11.733
Es Sum T N
0
E Adj Equ
303.538
E Adj Mag
474.842
Hba Count
2
Hbd Count
1
Iac Total
58.1568
Jurs Rasa
0.55781
Jurs Rncg
0.20956
Jurs Rncs
8.71204
Jurs Rpcg
0.44075
Jurs Rpcs
3.83238
Jurs Rpsa
0.44218
Jurs Sasa
424.325
Jurs Tasa
236.696
Jurs Tpsa
187.629
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
63.2668
Shadow Xz
48.9081
Shadow Yz
36.8965
Shadow Nu
1.85357
Tcm Name2
温郁金Curcuma wenyujin
V Adj Equ
199.966
V Adj Mag
240.215
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/curcolide.mol2
Chi V 3 Ch
0
Dipole Mag
6.94658
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
31.701
Es Sum Ss O
5.145
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.1984
Kappa 2 Am
3.9137
Kappa 3 Am
1.77116
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
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
0.503
Es Sum S Ch3
5.289
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-342.206
Jurs Dpsa 3
70.7162
Jurs Fnsa 1
0.90323
Jurs Fnsa 2
-1.69183
Jurs Fnsa 3
-0.15861
Jurs Fpsa 1
0.09676
Jurs Fpsa 2
0.06394
Jurs Fpsa 3
0.00804
Jurs Pnsa 1
383.265
Jurs Pnsa 2
-717.882
Jurs Pnsa 3
-67.3012
Jurs Ppsa 1
41.0594
Jurs Ppsa 3
3.41503
Jurs Wnsa 1
162.629
Jurs Wnsa 2
-304.615
Jurs Wnsa 3
-28.5576
Jurs Wpsa 1
17.4225
Jurs Wpsa 3
1.44908
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
88.677
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
3
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.532
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.81
Es Sum Sss Nh
0
Es Sum Ssss C
-3.181
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
0.802
Admet Ext Ppb
-4.34968
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
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
22
Num Ring Bonds
15
Organic Count
20
Rad Of Gyration
2.37471
Shadow Xyfrac
0.64675
Shadow Xzfrac
0.67618
Shadow Yzfrac
0.69912
Strain Energy
11.11
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
282.147
Molecular Sasa
424.074
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.5788
Shadow Ylength
8.44841
Shadow Zlength
6.24673
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-breaking mass-eliminating medicinal
Admet Bbb Level
3
Molecular Savol
364.787
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.18718
Admet Solubility
-1.847
Minimized Energy
43.16
Molecular Weight
282.150
Molecular Volume
235.29
Molecular Weight
282.332
Num Macro Chains
0
Molecular Formula
C15H22O5
Molecular Formula
C15H22O5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.463
Admet Ext Hepatotoxic
-5.82568
Admet Unknown Alog P98
0
Molecular Surface Area
292.24
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.367
Admet Ext Ppb Applicability#Md
11.0851
Fda Maximum Daily Dose (Fdamdd)
0.962
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.75952
Admet Ext Ppb Applicability#Mdpvalue
0.442616
Molecular Fractional Polar Surface Area
0.297
Admet Ext Hepatotoxic Applicability#Md
10.13
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.483456
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.067419
Quantitative Estimate Of Drug Likeness（Qed）
0.574