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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3472
- Core Entity Id
- 7045
- Source Entity Count
- 1
- Preferred Name
- 3,4-teracrylshikonin
- Name En
- Pubchem Id
- 5321814
- Smiles Canonical
- CC(C)=CC[C@H](OC(=O)CC(C)=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
- Molecular Formula
- C23H26O6
- Molecular Weight
- 398.4550
- Inchikey
- OHRCEQTZXISPOL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H26O6/c1-12(2)6-9-19(29-20(27)10-14(5)13(3)4)15-11-18(26)21-16(24)7-8-17(25)22(21)23(15)28/h6-8,11,19,24-25H,9-10H2,1-5H3
- Isomeric Smiles
- CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(=C(C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.4177
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4180
- Polar Surface Area
- 100.9000
- Molecular Volume
- 340.5900
- Alogp
- 4.8510
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4-Teracrylshikonin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,4-Teracrylshikonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4-Teracrylshikonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-teracrylshikonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,4-teracrylshikonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
紫草;新藏假紫草;假紫草;内蒙紫草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI CAO;XIN ZANG JIA ZI CAO;JIA ZI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Redroot Gromwell ;Sinkiang-Tibet Arnebia;Common Arnebia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
紫草;新藏假紫草;假紫草;内蒙紫草ZI CAO;XIN ZANG JIA ZI CAO;JIA ZI CAORedroot Gromwell ;Sinkiang-Tibet Arnebia;Common Arnebia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007516
Npass
NPC189325
Tcmid
20952
Sym Map
SMIT17862
Pub Chem
5321814
Tcmbank
TCMBANKIN051541
Etcm Ingredient
3,4-Teracrylshikonin
Itcmdb Generated
ITX-INGREDIENT-32AB551021BAITX-INGREDIENT-F43021A0160E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.80948
Jx
2.35964
Jy
2.45625
Bic
0.72075
Cic
1.04849
Phi
7.18963
Sic
0.78417
Log D
4.851
Sc 0
29
Sc 1
30
Sc 2
43
Type
Other ingredients
Alog P
4.851
Chi 0
21.8779
Chi 1
13.5226
Chi 2
12.9517
In Ch I
InChI=1S/C23H26O6/c1-12(2)6-9-19(29-20(27)10-14(5)13(3)4)15-11-18(26)21-16(24)7-8-17(25)22(21)23(15)28/h6-8,11,19,24-25H,9-10H2,1-5H3
Mol Wt
398.4550000000002
Pmi X
268.966
Energy
22.52
Sc 3 C
12
Sc 3 P
54
Smiles
c12c(c(O[H])c([H])c([H])c1O[H])C(=O)C([C@]([H])(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])OC(=O)C([H])([H])\C(\C([H])([H])[H])=C(/C([H])([H])[H])\C([H])([H])[H])=C([H])C2=O
Zagreb
146
Chi 3 C
2.69048
Chi 3 P
9.75706
Chi V 0
17.3284
Chi V 1
9.33839
Chi V 2
7.59965
Kappa 1
25.2622
Kappa 2
11.0395
Kappa 3
6.49108
Mol Log P
4.417700000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
111.982
Chi 3 Ch
0
Dipole X
-0.79805
Dipole Y
3.72786
Dipole Z
-0.0151
Iac Mean
1.38566
In Ch Ikey
OHRCEQTZXISPOL-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
紫草;新藏假紫草;假紫草;内蒙紫草
Chi V 3 C
1.3051
Chi V 3 P
4.80741
Es Sum D O
37.987
Es Sum T N
0
E Adj Equ
409.272
E Adj Mag
552.659
Hba Count
4
Hbd Count
2
Iac Total
76.2117
Jurs Rasa
0.72664
Jurs Rncg
0.14636
Jurs Rncs
5.677
Jurs Rpcg
0.23368
Jurs Rpcs
0.62085
Jurs Rpsa
0.27335
Jurs Sasa
603.943
Jurs Tasa
438.853
Jurs Tpsa
165.09
Num Atoms
29
Num Bonds
30
Num Rings
2
Shadow Xy
114.365
Shadow Xz
55.9233
Shadow Yz
39.8286
Shadow Nu
3.18752
Tcm Name2
ZI CAO;XIN ZANG JIA ZI CAO;JIA ZI CAO
V Adj Equ
311.942
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/8236.mol2
Reference
2, 900
Chi V 3 Ch
0
Dipole Mag
3.81235
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
20.064
Es Sum Ss O
5.561
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.6174
Kappa 2 Am
9.21855
Kappa 3 Am
5.23265
Num Hdonors
2
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
2.304
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
2.885
Es Sum Dss C
1.021
Es Sum S Ch3
9.344
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-442.121
Jurs Dpsa 3
74.3908
Jurs Fnsa 1
0.86602
Jurs Fnsa 2
-2.13082
Jurs Fnsa 3
-0.11009
Jurs Fpsa 1
0.13397
Jurs Fpsa 2
0.15221
Jurs Fpsa 3
0.01308
Jurs Pnsa 1
523.032
Jurs Pnsa 2
-1286.89
Jurs Pnsa 3
-66.486
Jurs Ppsa 1
80.9113
Jurs Ppsa 3
7.9048
Jurs Wnsa 1
315.882
Jurs Wnsa 2
-777.211
Jurs Wnsa 3
-40.1538
Jurs Wpsa 1
48.8658
Jurs Wpsa 3
4.77405
Num Pi Bonds
0
Tcm Name En
Redroot Gromwell ;Sinkiang-Tibet Arnebia;Common Arnebia
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
0.285
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.979
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
4.851
Admet Ext Ppb
0.675911
Drug Likeness
0.418
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
7
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 Hacceptors
6
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
11
Organic Count
29
Rad Of Gyration
4.04303
Shadow Xyfrac
0.60573
Shadow Xzfrac
0.65987
Shadow Yzfrac
0.67241
Strain Energy
19.63
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
398.173
Molecular Sasa
622.758
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.4359
Shadow Ylength
11.4873
Shadow Zlength
5.15632
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(=C(C)C)C)C
Molecular Savol
545.533
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.9779
Admet Solubility
-5.136
Canonical Smiles
CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(=C(C)C)C)C
Minimized Energy
2.89
Molecular Weight
398.170
Molecular Volume
340.59
Molecular Weight
398.449
Num Macro Chains
0
Molecular Formula
C23H26O6
Molecular Formula
C23H26O6
Molecular Formula
C23H26O6
Num Rotatable Bonds
6
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
29
Num Explicit Bonds
30
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
-4.679
Admet Ext Hepatotoxic
-5.9521
Admet Unknown Alog P98
0
Molecular Surface Area
432.25
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
0.279
Admet Ext Ppb Applicability#Md
12.0635
Fda Maximum Daily Dose (Fdamdd)
0.952
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.5641
Admet Ext Ppb Applicability#Mdpvalue
0.082005
Molecular Fractional Polar Surface Area
0.233
Admet Ext Hepatotoxic Applicability#Md
12.9565
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000841
Admet Ext Hepatotoxic Applicability#Mdpvalue
2e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.183