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
- 12907
- Core Entity Id
- 17516
- Source Entity Count
- 1
- Preferred Name
- Borenolide
- Name En
- Pubchem Id
- 9996231
- Smiles Canonical
- CC(=O)OC1CC(C2CC(C(=C)C2C3C1C(=C)C(=O)O3)O)(C)O
- Molecular Formula
- C17H22O6
- Molecular Weight
- 322.3570
- Inchikey
- MGNFJSWTQIWKKB-BNXVZVHKSA-N
- Inchi
- InChI=1S/C17H22O6/c1-7-11(19)5-10-13(7)15-14(8(2)16(20)23-15)12(22-9(3)18)6-17(10,4)21/h10-15,19,21H,1-2,5-6H2,3-4H3/t10-,11-,12+,13+,14-,15-,17-/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@]([C@@H]2C[C@H](C(=C)[C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)O)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 0.7238
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Borenolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Borenolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Borenolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Borenolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
北野菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI YE JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Boreal Wild Chrysanthemum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
[(3aR,4S,6R,6aR,8R,9aR,9bR)-6,8-dihydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aR,4S,6R,6aR,8R,9aR,9bR)-6,8-dihydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
北野菊BEI YE JUBoreal Wild Chrysanthemum[(3aR,4S,6R,6aR,8R,9aR,9bR)-6,8-dihydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018724
Tcmid
2547
Pub Chem
9996231
Tcmbank
TCMBANKIN041181
Etcm Ingredient
Borenolide
Itcmdb Generated
ITX-INGREDIENT-FAA17F3FF66C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H22O6/c1-7-11(19)5-10-13(7)15-14(8(2)16(20)23-15)12(22-9(3)18)6-17(10,4)21/h10-15,19,21H,1-2,5-6H2,3-4H3/t10-,11-,12+,13+,14-,15-,17-/m1/s1
Mol Wt
322.357
Mol Log P
0.7237999999999998
In Ch Ikey
MGNFJSWTQIWKKB-BNXVZVHKSA-N
Tcm Name
北野菊
Tcm Name2
BEI YE JU
Mol2 Path
/TCM_database/2007_3d_all/02547.mol2
Reference
5455
Num Hdonors
2
Tcm Name En
Boreal Wild Chrysanthemum
Drug Likeness
0.42
Num Hacceptors
6
Isomeric Smiles
CC(=O)O[C@H]1C[C@@]([C@@H]2C[C@H](C(=C)[C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)O)(C)O
Canonical Smiles
CC(=O)OC1CC(C2CC(C(=C)C2C3C1C(=C)C(=O)O3)O)(C)O
Herb Alias Names
[(3aR,4S,6R,6aR,8R,9aR,9bR)-6,8-dihydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate((3aR,4S,6R,6aR,8R,9aR,9bR)-6,8-dihydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-4-yl) acetate
Molecular Weight
324.160
Molecular Weight
322.4 g/mol
Molecular Formula
C17H24O6
Molecular Formula
C17H22O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.018
Quantitative Estimate Of Drug Likeness（Qed）
0.547