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Herb: 2Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30706
- Core Entity Id
- 37312
- Source Entity Count
- 1
- Preferred Name
- Propionylshikonin
- Name En
- Pubchem Id
- 153984
- Smiles Canonical
- CCC(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
- Molecular Formula
- C19H20O6
- Molecular Weight
- 344.3630
- Inchikey
- DLBQFLWCDFTEQG-OAHLLOKOSA-N
- Inchi
- InChI=1S/C19H20O6/c1-4-16(23)25-15(8-5-10(2)3)11-9-14(22)17-12(20)6-7-13(21)18(17)19(11)24/h5-7,9,15,20-21H,4,8H2,1-3H3/t15-/m1/s1
- Isomeric Smiles
- CCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
- Cas Id
- 162283-70-7
- Ob Score
- 54.6437
- Mol Logp
- 3.0813
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Propionylshikonin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
[(1R)-1-(5,8-Dihydroxy-1,4-Dioxo-2-Naphthyl)-4-Methyl-Pent-3-Enyl] Propanoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Propionylshikonin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Propionylshikonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Propionylshikonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Propionylshikonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(1R)-1-(5,8-Dihydroxy-1,4-Dioxo-2-Naphthyl)-4-Methyl-Pent-3-Enyl] Propanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(1R)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] propanoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(1r)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] propanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(1r)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] propanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
propionylshikonin
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
(R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl propionate
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 propionate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Naphthalenedione, 5,8-dihydroxy-2-((1R)-4-methyl-1-(1-oxopropoxy)-3-pentenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Naphthalenedione, 5,8-dihydroxy-2-((1R)-4-methyl-1-(1-oxopropoxy)-3-pentenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Naphthalenedione, 5,8-dihydroxy-2-(4-methyl-1-(1-oxopropoxy)-3-pentenyl)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-(5,8-DIHYDROXY-1,4-DIOXONAPHTHALEN-2-YL)-4-METHYLPENT-3-EN-1-YL PROPANOATE
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl propanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl propanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
162283-70-7
Role
alias
Source
HERB_v2
Preferred
No
Name
162283-70-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8-Dihydroxy-2-((1R)-4-methyl-1-(1-oxopropoxy)-3-pentenyl)-1,4-naphthalenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8-Dihydroxy-2-((1R)-4-methyl-1-(1-oxopropoxy)-3-pentenyl)-1,4-naphthalenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
5,8-Dihydroxy-2-(4-methyl-1-(1-oxopropoxy)-3-pentenyl)-1-,4-naphthalenedione
Role
alias
Source
SymMap_v2
Preferred
No
Name
84272-99-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1MIH28
Role
alias
Source
SymMap_v2
Preferred
No
Name
BRN 5605391
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK9A5475
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID30936681
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30936681
Role
alias
Source
itcmdb_public
Preferred
No
Name
LS-94605
Role
alias
Source
SymMap_v2
Preferred
No
Name
Propionylshikonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propionylshikonin
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8851639
Role
alias
Source
SymMap_v2
Preferred
No
Name
Shikonin propionate
Role
alias
Source
SymMap_v2
Preferred
No
Name
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] propanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] propanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] propanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
[1-4-methyl-pent-3-enyl]propanoate
Role
alias
Source
SymMap_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
[(1R)-1-(5,8-Dihydroxy-1,4-Dioxo-2-Naphthyl)-4-Methyl-Pent-3-Enyl] Propanoate紫草ZI CAORedroot Gromwell(R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl propionate1,4-Naphthalenedione, 5,8-dihydroxy-2-((1R)-4-methyl-1-(1-oxopropoxy)-3-pentenyl)-1,4-Naphthalenedione, 5,8-dihydroxy-2-(4-methyl-1-(1-oxopropoxy)-3-pentenyl)-1-(5,8-DIHYDROXY-1,4-DIOXONAPHTHALEN-2-YL)-4-METHYLPENT-3-EN-1-YL PROPANOATE1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl propanoate162283-70-75,8-Dihydroxy-2-((1R)-4-methyl-1-(1-oxopropoxy)-3-pentenyl)-1,4-naphthalenedione5,8-Dihydroxy-2-(4-methyl-1-(1-oxopropoxy)-3-pentenyl)-1-,4-naphthalenedione84272-99-1AC1MIH28BRN 5605391CTK9A5475DTXSID30936681LS-94605SCHEMBL8851639Shikonin propionate[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] propanoate[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] propanoate[1-4-methyl-pent-3-enyl]propanoate
Cross References
Trusted external identifiers retained for this final record.
Cas
162283-70-7
Herb
HBIN003014HBIN040845
Npass
NPC249298NPC256463
Tcmid
17919
Tcmsp
MOL007715
Sym Map
SMIT09095SMIT17328
Tcm Id
1634
Pub Chem
153984
Tcmbank
TCMBANKIN021514TCMBANKIN060635
Etcm Ingredient
Propionylshikonin[(1R)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] propanoate
Itcmdb Generated
ITX-INGREDIENT-219F3701152BITX-INGREDIENT-73620777F42EITX-INGREDIENT-D855F78A5A56
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H20O6/c1-4-16(23)25-15(8-5-10(2)3)11-9-14(22)17-12(20)6-7-13(21)18(17)19(11)24/h5-7,9,15,20-21H,4,8H2,1-3H3/t15-/m1/s1
Mol Wt
344.3630000000001
Cas Id
162283-70-7
Smiles
CCC(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
Mol Log P
3.081300000000002
Version
v1,v2
In Ch Ikey
DLBQFLWCDFTEQG-OAHLLOKOSA-N
Ob Score
54.6436876354.644
Suppress
0
Tcm Name
紫草
Tcm Name2
ZI CAO
Mol2 Path
/TCM_database/2007_3d_all/17933.mol2
Reference
2193
Num Hdonors
2
Tcm Name En
Redroot Gromwell
Drug Likeness
0.484
Num Hacceptors
6
Isomeric Smiles
CCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
Molecule Weight
344.39
Canonical Smiles
CCC(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
Herb Alias Names
Propionylshikonin162283-70-7[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] propanoate(R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl propionate5,8-Dihydroxy-2-((1R)-4-methyl-1-(1-oxopropoxy)-3-pentenyl)-1,4-naphthalenedioneDTXSID309366811,4-Naphthalenedione, 5,8-dihydroxy-2-((1R)-4-methyl-1-(1-oxopropoxy)-3-pentenyl)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl propanoate
Molecular Weight
344.130
Molecular Weight
344.4 g/mol
Molecular Formula
C19H20O6
Molecular Formula
C19H20O6
Molecular Formula
C19H20O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.432
Quantitative Estimate Of Drug Likeness（Qed）
0.290