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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 50742
- Core Entity Id
- 93753
- Source Entity Count
- 1
- Preferred Name
- 2-methyl-n-butyrylshikonin
- Name En
- Pubchem Id
- 101409383
- Smiles Canonical
- CC[C@@H](C)C(=O)O[C@](C)(CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
- Molecular Formula
- C22H26O6
- Molecular Weight
- 386.4380
- Inchikey
- AFCSUOXCXZGHKG-VOVKCACBSA-N
- Inchi
- InChI=1S/C22H26O6/c1-6-13(4)21(27)28-22(5,10-9-12(2)3)14-11-17(25)18-15(23)7-8-16(24)19(18)20(14)26/h7-9,11,13,23-24H,6,10H2,1-5H3/t13?,22-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.6140
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 100.9000
- Molecular Volume
- 320.3600
- Alogp
- 4.6140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-methyl-n-butyrylshikonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-methyl-n-butyrylshikonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
紫草
Role
TCM_name
Source
TCMBank
Preferred
No
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.
紫草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
TCMBANKIN035716
Etcm Ingredient
2-methyl-n-butyrylshikonin
Itcmdb Generated
ITX-INGREDIENT-B1A4590CE52BITX-INGREDIENT-F3221A42DD89
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.00862
Jx
2.50826
Jy
2.61097
Bic
0.76948
Cic
0.79873
Phi
6.49185
Sic
0.83385
Log D
4.613
Sc 0
28
Sc 1
29
Sc 2
43
Alog P
4.614
Chi 0
21.2233
Chi 1
13.0128
Chi 2
12.5187
Pmi X
235.622
Energy
119.59
Sc 3 C
14
Sc 3 P
56
Smiles
c1([H])c(O[H])c(C(=O)C([H])=C([C@](C([H])([H])[H])(OC(=O)[C@]([H])(C([H])([H])[H])C([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
2.92186
Chi 3 P
9.95212
Chi V 0
16.8284
Chi V 1
9.23772
Chi V 2
7.55204
C Count
22
Kappa 1
24.2711
Kappa 2
9.87128
Kappa 3
5.38903
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
106.912
Chi 3 Ch
0
Dipole X
0.38735
Dipole Y
-3.78632
Dipole Z
-0.1122
Iac Mean
1.38768
Is Chiral
0
Tcm Name
紫草
Chi V 3 C
1.47248
Chi V 3 P
4.96504
Es Sum D O
38.239
Es Sum T N
0
E Adj Equ
400.414
E Adj Mag
552.659
Hba Count
4
Hbd Count
2
Iac Total
74.9352
Jurs Rasa
0.72421
Jurs Rncg
0.1517
Jurs Rncs
5.46158
Jurs Rpcg
0.23339
Jurs Rpcs
0.16911
Jurs Rpsa
0.27578
Jurs Sasa
572.957
Jurs Tasa
414.942
Jurs Tpsa
158.015
Num Atoms
28
Num Bonds
29
Num Rings
2
Shadow Xy
107.19
Shadow Xz
55.3923
Shadow Yz
38.2112
Shadow Nu
3.03802
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/2-methyl-n-butyrylshikonin.mol2
Chi V 3 Ch
0
Dipole Mag
3.80772
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
20.123
Es Sum Ss O
5.715
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.8852
Kappa 2 Am
8.3057
Kappa 3 Am
4.37728
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
2.309
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.31
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.909
Es Sum Dss C
-0.813
Es Sum S Ch3
8.903
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-457.025
Jurs Dpsa 3
71.466
Jurs Fnsa 1
0.89882
Jurs Fnsa 2
-2.13365
Jurs Fnsa 3
-0.11486
Jurs Fpsa 1
0.10117
Jurs Fpsa 2
0.11465
Jurs Fpsa 3
0.00987
Jurs Pnsa 1
514.991
Jurs Pnsa 2
-1222.49
Jurs Pnsa 3
-65.8066
Jurs Ppsa 1
57.9663
Jurs Ppsa 3
5.65941
Jurs Wnsa 1
295.068
Jurs Wnsa 2
-700.434
Jurs Wnsa 3
-37.7044
Jurs Wpsa 1
33.2122
Jurs Wpsa 3
3.2426
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
0.762
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.37
Es Sum Sss Nh
0
Es Sum Ssss C
-1.389
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
4.614
Admet Ext Ppb
-0.200116
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
2
Es Count Dss C
5
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
26
Num Ring Bonds
11
Organic Count
28
Rad Of Gyration
3.66683
Shadow Xyfrac
0.64648
Shadow Xzfrac
0.65112
Shadow Yzfrac
0.70014
Strain Energy
29.83
Es Count Ss Ch2
2
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
386.173
Molecular Sasa
597.88
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.0764
Shadow Ylength
10.3135
Shadow Zlength
5.29173
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and blood-cooling medicinal
Admet Bbb Level
4
Molecular Savol
523.242
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.77341
Admet Solubility
-5.043
Minimized Energy
89.76
Molecular Weight
386.170
Molecular Volume
320.36
Molecular Weight
386.438
Num Macro Chains
0
Molecular Formula
C22H26O6
Molecular Formula
C22H26O6
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
7
Molecular Polar Sasa
174.203
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.645
Admet Ext Hepatotoxic
-5.2232
Admet Unknown Alog P98
0
Molecular Surface Area
419.03
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
0.291
Admet Ext Ppb Applicability#Md
13.8348
Fda Maximum Daily Dose (Fdamdd)
0.560
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.8133
Admet Ext Ppb Applicability#Mdpvalue
0.000218
Molecular Fractional Polar Surface Area
0.24
Admet Ext Hepatotoxic Applicability#Md
11.381
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000472
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001721
Quantitative Estimate Of Drug Likeness（Qed）
0.433