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Herb: 6Ingredient: 1Target: 1Links: 7
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12325
- Core Entity Id
- 16869
- Source Entity Count
- 1
- Preferred Name
- Beta,beta-dimethylacrylshikonin
- Name En
- Pubchem Id
- 479499
- Smiles Canonical
- CC(C)=CC[C@@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
- Molecular Formula
- C21H22O6
- Molecular Weight
- 370.4010
- Inchikey
- BATBOVZTQBLKIL-QGZVFWFLSA-N
- Inchi
- InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m1/s1
- Isomeric Smiles
- CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.6375
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3550
- Polar Surface Area
- 100.9000
- Molecular Volume
- 300.4600
- Alogp
- 4.3700
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
-beta,-beta-Dimethylacrylshikonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Beta,Beta-Dimethylacrylshikonin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta,beta-dimethylacrylshikonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta,beta-dimethylacrylshikonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta,beta-Dimethylacrylshikonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
紫草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Redroot Gromwell
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Beta, Beta-Dimethylacryl)shikonin
Role
alias
Source
HERB_v2
Preferred
No
Name
(Beta, Beta-Dimethylacryl)shikonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl 3-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl 3-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(b, b-Dimethylacryl)shikonin
Role
alias
Source
HERB_v2
Preferred
No
Name
(b, b-Dimethylacryl)shikonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
24502-79-2
Role
alias
Source
HERB_v2
Preferred
No
Name
24502-79-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81071
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81071
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethylacrylshikonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethylacrylshikonin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoarnebin I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoarnebin I
Role
alias
Source
HERB_v2
Preferred
No
Name
Shikonin beta,beta-dimethylacrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shikonin beta,beta-dimethylacrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Β,Β-Dimethylacrylalkannin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
β,β-Dimethylacrylalkannin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
beta,beta-dimethylacrylalkannin
Role
alias
Source
TCMBank
Preferred
No
Name
-beta,-beta-Dimethylacrylalkannin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Beta,Beta-Dimethylacrylalkannin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta,beta-dimethylacrylalkannin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta,beta-Dimethylacrylalkannin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
紫草;滇紫草;新藏假紫草;欧紫草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Β,Β-Dimethylacrylshikonin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
β,β-dimethylacrylshikonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R)-1-(5,8-DIHYDROXY-1,4-DIOXONAPHTHALEN-2-YL)-4-METHYLPENT-3-EN-1-YL 3-METHYLBUT-2-ENOATE
Role
alias
Source
TCMBank
Preferred
No
Name
(1R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-4-methyl-3-pentenyl 3-methyl-2-butenoate, AldrichCPR
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenoic acid, 3-methyl-, (1R)-1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenoic acid, 3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LA0S5
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-32569
Role
alias
Source
TCMBank
Preferred
No
Name
AK115142
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016010086
Role
alias
Source
TCMBank
Preferred
No
Name
Ambap24502-79-2
Role
alias
Source
TCMBank
Preferred
No
Name
C17415
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-208399
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-31230
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-31231
Role
alias
Source
TCMBank
Preferred
No
Name
Dmask
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0774263
Role
alias
Source
TCMBank
Preferred
No
Name
KS-000012LI
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00143687
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-027-835-870
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2876200
Role
alias
Source
TCMBank
Preferred
No
Name
ST24046001
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC102967580
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC2014578
Role
alias
Source
TCMBank
Preferred
No
Name
[1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 3-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
b,b-Dimethylacrylshikonin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
-beta,-beta-Dimethylacrylshikonin紫草ZI CAORedroot Gromwell(Beta, Beta-Dimethylacryl)shikonin(R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl 3-methylbut-2-enoate(b, b-Dimethylacryl)shikonin24502-79-2CHEBI:81071DimethylacrylshikoninIsoarnebin IShikonin beta,beta-dimethylacrylate[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoateΒ,Β-Dimethylacrylalkanninbeta,beta-dimethylacrylalkannin-beta,-beta-Dimethylacrylalkannin紫草;滇紫草;新藏假紫草;欧紫草Β,Β-Dimethylacrylshikonin(1R)-1-(5,8-DIHYDROXY-1,4-DIOXONAPHTHALEN-2-YL)-4-METHYLPENT-3-EN-1-YL 3-METHYLBUT-2-ENOATE(1R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-4-methyl-3-pentenyl 3-methyl-2-butenoate, AldrichCPR2-Butenoic acid, 3-methyl-, (1R)-1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester2-Butenoic acid, 3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (R)-AC1LA0S5AJ-32569AK115142AKOS016010086Ambap24502-79-2C17415CCG-208399CJ-31230CJ-31231DmaskFT-0774263KS-000012LIMFCD00143687MolPort-027-835-870SCHEMBL2876200ST24046001ZINC102967580ZINC2014578[1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 3-methylbut-2-enoate[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoateb,b-Dimethylacrylshikonin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017983HBIN017982
Npass
NPC29771
Tcmid
309196302258476301
Sym Map
SMIT15153SMIT19173SMIT15152SMIT18985
Tcm Id
6330633116297
Pub Chem
479499137321120
Tcmbank
TCMBANKIN005026TCMBANKIN041265TCMBANKIN055771TCMBANKIN038453
Etcm Ingredient
-beta,-beta-Dimethylacrylshikoninbeta,beta-Dimethylacrylshikonin-beta,-beta-DimethylacrylalkanninBeta,Beta-Dimethylacrylalkannin
Itcmdb Generated
ITX-INGREDIENT-808016AAFDB4ITX-INGREDIENT-97FBEBE3EFDAITX-INGREDIENT-FEFED72AA2D4ITX-INGREDIENT-89E6E544DB47ITX-INGREDIENT-8F63148524FAITX-INGREDIENT-EF94A1C0061B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.63397
Jx
2.41306
Jy
2.51592
Bic
0.69757
Cic
1.12091
Phi
6.38136
Sic
0.76426
Log D
4.37
Sc 0
27
Sc 1
28
Sc 2
40
Type
Other ingredients
Alog P
4.37
Chi 0
20.3006
Chi 1
12.612
Chi 2
12.1243
In Ch I
InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m1/s1
Mol Wt
370.4010000000001
Pmi X
253.538
Energy
20.31
Sc 3 C
11
Sc 3 P
50
Smiles
c1([H])c([H])c(O[H])c(C(=O)C([C@]([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])=C([H])C2=O)c2c1O[H]
Zagreb
136
Chi 3 C
2.5297
Chi 3 P
8.7186
Chi V 0
15.6986
Chi V 1
8.45864
Chi V 2
6.81126
Kappa 1
23.2806
Kappa 2
10.1563
Kappa 3
5.99039
Mol Log P
3.637500000000004
Sc 3 Ch
0
Version
v1
Alog P Mr
103.151
Chi 3 Ch
0
Dipole X
1.87247
Dipole Y
-0.81496
Dipole Z
0.36385
Iac Mean
1.41356
In Ch Ikey
BATBOVZTQBLKIL-QGZVFWFLSA-N
Is Chiral
0
Suppress
0
Tcm Name
紫草
Chi V 3 C
1.15618
Chi V 3 P
3.93559
Es Sum D O
37.433
Es Sum T N
0
E Adj Equ
372.738
E Adj Mag
505.754
Hba Count
4
Hbd Count
2
Iac Total
69.2648
Jurs Rasa
0.71592
Jurs Rncg
0.15406
Jurs Rncs
5.94286
Jurs Rpcg
0.25722
Jurs Rpcs
1.05613
Jurs Rpsa
0.28407
Jurs Sasa
574.188
Jurs Tasa
411.078
Jurs Tpsa
163.111
Num Atoms
27
Num Bonds
28
Num Rings
2
Shadow Xy
105.722
Shadow Xz
50.5941
Shadow Yz
37.7818
Shadow Nu
2.902
Tcm Name2
ZI CAO
V Adj Equ
284.941
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/2500.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
2.07429
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
19.945
Es Sum Ss O
5.409
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.6396
Kappa 2 Am
8.34787
Kappa 3 Am
4.7383
Num Hdonors
2
Num Chains
9
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
2.287
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.333
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.141
Es Sum Dss C
-0.276
Es Sum S Ch3
7.183
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-417.679
Jurs Dpsa 3
71.2841
Jurs Fnsa 1
0.86371
Jurs Fnsa 2
-2.01884
Jurs Fnsa 3
-0.11208
Jurs Fpsa 1
0.13628
Jurs Fpsa 2
0.15145
Jurs Fpsa 3
0.01207
Jurs Pnsa 1
495.934
Jurs Pnsa 2
-1159.19
Jurs Pnsa 3
-64.3527
Jurs Ppsa 1
78.2545
Jurs Ppsa 3
6.93141
Jurs Wnsa 1
284.76
Jurs Wnsa 2
-665.595
Jurs Wnsa 3
-36.9506
Jurs Wpsa 1
44.9328
Jurs Wpsa 3
3.97993
Num Pi Bonds
0
Tcm Name En
Redroot Gromwell
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
0.198
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.992
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
4.37
Admet Ext Ppb
-0.984387
Drug Likeness
0.355
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
4
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
22
Num Ring Bonds
11
Organic Count
27
Rad Of Gyration
3.8376
Shadow Xyfrac
0.62534
Shadow Xzfrac
0.67047
Shadow Yzfrac
0.64854
Strain Energy
19
Es Count Ss Ch2
1
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
370.142
Molecular Sasa
580.734
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.7981
Shadow Ylength
11.4245
Shadow Zlength
5.09927
Admet Bbb Level
4
Isomeric Smiles
CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C
Molecular Savol
511.988
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.73218
Admet Solubility
-4.8
Canonical Smiles
CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C
Herb Alias Names
24502-79-2Dimethylacrylshikonin[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoateIsoarnebin ICHEBI:81071(b, b-Dimethylacryl)shikonin(Beta, Beta-Dimethylacryl)shikonin(R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl 3-methylbut-2-enoateShikonin beta,beta-dimethylacrylate
Minimized Energy
1.31
Molecular Weight
370.140
Molecular Volume
300.46
Molecular Weight
370.396
Molecule Formula
C21H22O6
Num Macro Chains
0
Molecular Formula
C21H22O6
Molecular Formula
C21H22O6
Molecular Formula
C21H22O6
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
28
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
-4.411
Admet Ext Hepatotoxic
-4.99828
Admet Unknown Alog P98
0
Molecular Surface Area
393.03
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
0.299
Admet Ext Ppb Applicability#Md
11.9496
Fda Maximum Daily Dose (Fdamdd)
0.942
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.3959
Admet Ext Ppb Applicability#Mdpvalue
0.105774
Molecular Fractional Polar Surface Area
0.256
Admet Ext Hepatotoxic Applicability#Md
12.2918
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001231
Admet Ext Hepatotoxic Applicability#Mdpvalue
4.7e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.208