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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 43624
- Core Entity Id
- 86635
- Source Entity Count
- 1
- Preferred Name
- beta,beta-dimethlacrylshikonin
- Name En
- Pubchem Id
- Smiles Canonical
- CC(C)=CC[C@@](C)(OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
- Molecular Formula
- C22H24O6
- Molecular Weight
- 384.4220
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.5750
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 100.9000
- Molecular Volume
- 314.5300
- Alogp
- 4.5750
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
beta,beta-dimethlacrylshikonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta,beta-dimethlacrylshikonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Radix Lithospermi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.清热凉血药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and blood-cooling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Radix Lithospermi2.清热药(64-64)heat-clearing medicinal4.清热凉血药(6-6)heat-clearing and blood-cooling medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN012248
Etcm Ingredient
beta,beta-dimethlacrylshikonin
Itcmdb Generated
ITX-INGREDIENT-5D2CC82E6842ITX-INGREDIENT-DABA617922AA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57855
Jx
2.52342
Jy
2.62663
Bic
0.68189
Cic
1.22879
Phi
6.28889
Sic
0.74439
Log D
4.574
Sc 0
28
Sc 1
29
Sc 2
43
Alog P
4.575
Chi 0
21.2233
Chi 1
12.9579
Chi 2
12.8906
Pmi X
310.107
Energy
41.55
Sc 3 C
14
Sc 3 P
54
Smiles
c1([H])c(O[H])c(C(=O)C([H])=C([C@](C([H])([H])[H])(OC(=O)\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C2=O)c2c(O[H])c1[H]
Zagreb
144
37 Flag
37
Chi 3 C
3.14738
Chi 3 P
9.23703
Chi V 0
16.6213
Chi V 1
8.83369
Chi V 2
7.46443
C Count
22
Kappa 1
24.2711
Kappa 2
9.87128
Kappa 3
5.79561
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
107.788
Chi 3 Ch
0
Dipole X
0.79156
Dipole Y
-2.79725
Dipole Z
0.51062
Iac Mean
1.39935
Is Chiral
0
Tcm Name
紫草
Chi V 3 C
1.55703
Chi V 3 P
4.35682
Es Sum D O
37.985
Es Sum T N
0
E Adj Equ
400.414
E Adj Mag
552.659
Hba Count
4
Hbd Count
2
Iac Total
72.7665
Jurs Rasa
0.73823
Jurs Rncg
0.15249
Jurs Rncs
5.88206
Jurs Rpcg
0.2549
Jurs Rpcs
1.23133
Jurs Rpsa
0.26176
Jurs Sasa
593.151
Jurs Tasa
437.887
Jurs Tpsa
155.264
Num Atoms
28
Num Bonds
29
Num Rings
2
Shadow Xy
104.775
Shadow Xz
58.6118
Shadow Yz
45.1964
Shadow Nu
2.47253
V Adj Equ
298.392
V Adj Mag
339.763
Mol2 Path
/TCM_database/2.清热药(64-64)/4.清热凉血药(6-6)/紫草/structure/beta,beta-dimethlacrylshikonin.mol2
Chi V 3 Ch
0
Dipole Mag
2.95159
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
20.093
Es Sum Ss O
5.597
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.6281
Kappa 2 Am
8.14169
Kappa 3 Am
4.61291
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
2.291
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.358
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.164
Es Sum Dss C
-0.337
Es Sum S Ch3
8.741
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-453.549
Jurs Dpsa 3
69.9183
Jurs Fnsa 1
0.88232
Jurs Fnsa 2
-2.08365
Jurs Fnsa 3
-0.10726
Jurs Fpsa 1
0.11767
Jurs Fpsa 2
0.13208
Jurs Fpsa 3
0.01062
Jurs Pnsa 1
523.35
Jurs Pnsa 2
-1235.92
Jurs Pnsa 3
-63.6167
Jurs Ppsa 1
69.8011
Jurs Ppsa 3
6.30162
Jurs Wnsa 1
310.425
Jurs Wnsa 2
-733.085
Jurs Wnsa 3
-37.7343
Jurs Wpsa 1
41.4025
Jurs Wpsa 3
3.73781
Num Pi Bonds
0
Tcm Name En
Radix Lithospermi
Level1 Name
2.清热药(64-64)
Level2 Name
4.清热凉血药(6-6)
Admet Psa 2 D
102.463
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.164
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-1.428
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
4.575
Admet Ext Ppb
-1.4456
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
3
Es Count Dss C
6
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
11
Organic Count
28
Rad Of Gyration
3.72079
Shadow Xyfrac
0.59626
Shadow Xzfrac
0.59256
Shadow Yzfrac
0.63596
Strain Energy
27.07
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
384.157
Molecular Sasa
593.576
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.6386
Shadow Ylength
11.2361
Shadow Zlength
6.32489
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and blood-cooling medicinal
Admet Bbb Level
4
Molecular Savol
521.94
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.95506
Admet Solubility
-5.094
Minimized Energy
14.48
Molecular Weight
384.160
Molecular Volume
314.53
Molecular Weight
384.422
Num Macro Chains
0
Molecular Formula
C22H24O6
Molecular Formula
C22H24O6
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
28
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
174.203
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.691
Admet Ext Hepatotoxic
-4.3082
Admet Unknown Alog P98
0
Molecular Surface Area
417.19
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
100.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.293
Admet Ext Ppb Applicability#Md
13.0727
Fda Maximum Daily Dose (Fdamdd)
0.898
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.4912
Admet Ext Ppb Applicability#Mdpvalue
0.004362
Molecular Fractional Polar Surface Area
0.241
Admet Ext Hepatotoxic Applicability#Md
10.9746
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000992
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006718
Quantitative Estimate Of Drug Likeness（Qed）
0.344