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
- 12868
- Core Entity Id
- 17473
- Source Entity Count
- 1
- Preferred Name
- Blumealactone c
- Name En
- Pubchem Id
- 101618007
- Smiles Canonical
- CC1CCCC2(C(O2)C(C3C(C1OC(=O)C)OC(=O)C3=C)O)C
- Molecular Formula
- C17H24O6
- Molecular Weight
- 324.3730
- Inchikey
- ZZIWIHVMLLHIPS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H24O6/c1-8-6-5-7-17(4)15(23-17)12(19)11-9(2)16(20)22-14(11)13(8)21-10(3)18/h8,11-15,19H,2,5-7H2,1,3-4H3
- Isomeric Smiles
- CC1CCCC2(C(O2)C(C3C(C1OC(=O)C)OC(=O)C3=C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.3543
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Blumealactone C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Blumealactone c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Blumealactone c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
blumealactone c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Blumealactone C
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Blumealactone C
Role
alias
Source
HERB_v2
Preferred
No
Name
(2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
111545-48-3
Role
alias
Source
HERB_v2
Preferred
No
Name
111545-48-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175142
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175142
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101101488
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101101488
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxireno[4,5]cyclodeca[1,2-b]furan-8(1aH)-one, 6-(acetyloxy)decahydro-10-hydroxy-1a,5-dimethyl-9-methylene-, (1aR,5R,6R,6aS,9aR,10R,10aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxireno[4,5]cyclodeca[1,2-b]furan-8(1aH)-one, 6-(acetyloxy)decahydro-10-hydroxy-1a,5-dimethyl-9-methylene-, (1aR,5R,6R,6aS,9aR,10R,10aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Blumealactone C(2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) acetate111545-48-3CHEBI:175142DTXSID101101488Oxireno[4,5]cyclodeca[1,2-b]furan-8(1aH)-one, 6-(acetyloxy)decahydro-10-hydroxy-1a,5-dimethyl-9-methylene-, (1aR,5R,6R,6aS,9aR,10R,10aR)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018683
Npass
NPC291378
Tcmid
2520
Pub Chem
10161800714021261
Tcmbank
TCMBANKIN038612
Etcm Ingredient
Blumealactone C
Itcmdb Generated
ITX-INGREDIENT-7CC6E8B3168D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H24O6/c1-8-6-5-7-17(4)15(23-17)12(19)11-9(2)16(20)22-14(11)13(8)21-10(3)18/h8,11-15,19H,2,5-7H2,1,3-4H3
Mol Wt
324.3730000000001
Smiles
CC1CCCC2(C(O2)C(C3C(C1OC(=O)C)OC(=O)C3=C)O)C
Mol Log P
1.3543
In Ch Ikey
ZZIWIHVMLLHIPS-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02520.mol2
Reference
660
Num Hdonors
1
Drug Likeness
0.445
Num Hacceptors
6
Isomeric Smiles
CC1CCCC2(C(O2)C(C3C(C1OC(=O)C)OC(=O)C3=C)O)C
Canonical Smiles
CC1CCCC2(C(O2)C(C3C(C1OC(=O)C)OC(=O)C3=C)O)C
Herb Alias Names
(-)-Blumealactone CCHEBI:175142DTXSID101101488111545-48-3(2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) acetateOxireno[4,5]cyclodeca[1,2-b]furan-8(1aH)-one, 6-(acetyloxy)decahydro-10-hydroxy-1a,5-dimethyl-9-methylene-, (1aR,5R,6R,6aS,9aR,10R,10aR)-
Molecular Weight
324.160
Molecular Weight
324.4 g/mol
Molecular Formula
C17H24O6
Molecular Formula
C17H24O6
Molecular Formula
C17H24O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.445