Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12866
- Core Entity Id
- 17471
- Source Entity Count
- 1
- Preferred Name
- Blumealactone a
- Name En
- Pubchem Id
- 14021255
- Smiles Canonical
- CC=C(C)C(=O)OC1C2C(C(C(CCCC3(C1O3)C)C)O)OC(=O)C2=C
- Molecular Formula
- C20H28O6
- Molecular Weight
- 364.4380
- Inchikey
- ZMXFZZOCUKHAFO-UXBLZVDNSA-N
- Inchi
- InChI=1S/C20H28O6/c1-6-10(2)18(22)25-16-13-12(4)19(23)24-15(13)14(21)11(3)8-7-9-20(5)17(16)26-20/h6,11,13-17,21H,4,7-9H2,1-3,5H3/b10-6+
- Isomeric Smiles
- C/C=C(\C)/C(=O)OC1C2C(C(C(CCCC3(C1O3)C)C)O)OC(=O)C2=C
- Cas Id
- Ob Score
- Mol Logp
- 2.3006
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Blumealactone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Blumealactone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Blumealactone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
blumealactone a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Blumealactone A
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Blumealactone A
Role
alias
Source
itcmdb_public
Preferred
No
Name
(10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl) (E)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl) (E)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175668
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175668
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Blumealactone A(10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl) (E)-2-methylbut-2-enoateCHEBI:175668
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018681
Tcmid
2518
Pub Chem
14021255
Tcmbank
TCMBANKIN039524
Etcm Ingredient
Blumealactone A
Itcmdb Generated
ITX-INGREDIENT-A05B5EFCC784
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O6/c1-6-10(2)18(22)25-16-13-12(4)19(23)24-15(13)14(21)11(3)8-7-9-20(5)17(16)26-20/h6,11,13-17,21H,4,7-9H2,1-3,5H3/b10-6+
Mol Wt
364.4380000000001
Smiles
CC=C(C)C(=O)OC1C2C(C(C(CCCC3(C1O3)C)C)O)OC(=O)C2=C
Mol Log P
2.3006
In Ch Ikey
ZMXFZZOCUKHAFO-UXBLZVDNSA-N
Mol2 Path
/TCM_database/2007_3d_all/02518.mol2
Reference
660
Num Hdonors
1
Drug Likeness
0.46
Num Hacceptors
6
Isomeric Smiles
C/C=C(\C)/C(=O)OC1C2C(C(C(CCCC3(C1O3)C)C)O)OC(=O)C2=C
Canonical Smiles
CC=C(C)C(=O)OC1C2C(C(C(CCCC3(C1O3)C)C)O)OC(=O)C2=C
Herb Alias Names
(-)-Blumealactone ACHEBI:175668(10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl) (E)-2-methylbut-2-enoate
Molecular Weight
364.190
Molecular Weight
364.4 g/mol
Molecular Formula
C20H28O6
Molecular Formula
C20H28O6
Molecular Formula
C20H28O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.079
Quantitative Estimate Of Drug Likeness（Qed）
0.460