Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12867
- Core Entity Id
- 17472
- Source Entity Count
- 1
- Preferred Name
- Blumealactone b
- Name En
- Pubchem Id
- 14021258
- Smiles Canonical
- CC1CCCC2(C(O2)C(C3C(C1O)OC(=O)C3=C)OC(=O)C=C(C)C)C
- Molecular Formula
- C20H28O6
- Molecular Weight
- 364.4380
- Inchikey
- UMHQHFHQQZZQGN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H28O6/c1-10(2)9-13(21)24-17-14-12(4)19(23)25-16(14)15(22)11(3)7-6-8-20(5)18(17)26-20/h9,11,14-18,22H,4,6-8H2,1-3,5H3
- Isomeric Smiles
- CC1CCCC2(C(O2)C(C3C(C1O)OC(=O)C3=C)OC(=O)C=C(C)C)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 B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Blumealactone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Blumealactone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
blumealactone b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Blumealactone B
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Blumealactone B
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) 3-methylbut-2-enoate
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) 3-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
111545-47-2
Role
alias
Source
HERB_v2
Preferred
No
Name
111545-47-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butenoic acid, 3-methyl-, (1aR,5R,6R,6aS,9aS,10R,10aR)-dodecahydro-6-hydroxy-1a,5-dimethyl-9-methylene-8-oxooxireno[4,5]cyclodeca[1,2-b]furan-10-yl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 3-methyl-, (1aR,5R,6R,6aS,9aS,10R,10aR)-dodecahydro-6-hydroxy-1a,5-dimethyl-9-methylene-8-oxooxireno[4,5]cyclodeca[1,2-b]furan-10-yl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175670
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175670
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901099986
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901099986
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Blumealactone B(10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl) 3-methylbut-2-enoate111545-47-22-Butenoic acid, 3-methyl-, (1aR,5R,6R,6aS,9aS,10R,10aR)-dodecahydro-6-hydroxy-1a,5-dimethyl-9-methylene-8-oxooxireno[4,5]cyclodeca[1,2-b]furan-10-yl esterCHEBI:175670DTXSID901099986
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018682
Tcmid
2519
Pub Chem
14021258
Tcmbank
TCMBANKIN049602
Etcm Ingredient
Blumealactone B
Itcmdb Generated
ITX-INGREDIENT-48B15963C135
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O6/c1-10(2)9-13(21)24-17-14-12(4)19(23)25-16(14)15(22)11(3)7-6-8-20(5)18(17)26-20/h9,11,14-18,22H,4,6-8H2,1-3,5H3
Mol Wt
364.4380000000002
Smiles
CC1CCCC2(C(O2)C(C3C(C1O)OC(=O)C3=C)OC(=O)C=C(C)C)C
Mol Log P
2.3006
In Ch Ikey
UMHQHFHQQZZQGN-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02519.mol2
Reference
660
Num Hdonors
1
Drug Likeness
0.46
Num Hacceptors
6
Isomeric Smiles
CC1CCCC2(C(O2)C(C3C(C1O)OC(=O)C3=C)OC(=O)C=C(C)C)C
Canonical Smiles
CC1CCCC2(C(O2)C(C3C(C1O)OC(=O)C3=C)OC(=O)C=C(C)C)C
Herb Alias Names
(-)-Blumealactone BCHEBI:175670DTXSID901099986111545-47-2(10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl) 3-methylbut-2-enoate2-Butenoic acid, 3-methyl-, (1aR,5R,6R,6aS,9aS,10R,10aR)-dodecahydro-6-hydroxy-1a,5-dimethyl-9-methylene-8-oxooxireno[4,5]cyclodeca[1,2-b]furan-10-yl ester
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)
0.479
Quantitative Estimate Of Drug Likeness（Qed）
0.460