Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19471
- Core Entity Id
- 24824
- Source Entity Count
- 1
- Preferred Name
- Fukinolide
- Name En
- Pubchem Id
- 101289733
- Smiles Canonical
- CC=C(C)C(=O)OC1CCC(C2(C1C(C3(C2)C(=C)COC3=O)OC(=O)C)C)C
- Molecular Formula
- C22H30O6
- Molecular Weight
- 390.4760
- Inchikey
- AVAGQVZSHJYDED-RRIKAWJQSA-N
- Inchi
- InChI=1S/C22H30O6/c1-7-12(2)19(24)28-16-9-8-13(3)21(6)11-22(14(4)10-26-20(22)25)18(17(16)21)27-15(5)23/h7,13,16-18H,4,8-11H2,1-3,5-6H3/b12-7-/t13-,16-,17+,18+,21+,22+/m0/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@H]([C@@]3(C2)C(=C)COC3=O)OC(=O)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.3516
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fukinolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fukinolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fukinolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
fukinolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Bakkenolide B
Role
alias
Source
itcmdb_public
Preferred
No
Name
18455-98-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
18455-98-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761399
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761399
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bakkenolide B
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175120
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175120
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-61479
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-61479
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401316224
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401316224
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7292
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7292
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Bakkenolide B18455-98-6AKOS040761399Bakkenolide BCHEBI:175120DA-61479DTXSID401316224HY-N7292[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-2-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026817
Npass
NPC295390
Tcmid
7988
Pub Chem
10128973311165211
Tcmbank
TCMBANKIN045133
Etcm Ingredient
Fukinolide
Itcmdb Generated
ITX-INGREDIENT-7726DC015EC5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O6/c1-7-12(2)19(24)28-16-9-8-13(3)21(6)11-22(14(4)10-26-20(22)25)18(17(16)21)27-15(5)23/h7,13,16-18H,4,8-11H2,1-3,5-6H3/b12-7-/t13-,16-,17+,18+,21+,22+/m0/s1
Mol Wt
390.4760000000002
Smiles
CC=C(C)C(=O)OC1CCC(C2(C1C(C3(C2)C(=C)COC3=O)OC(=O)C)C)C
Mol Log P
3.351600000000002
In Ch Ikey
AVAGQVZSHJYDED-RRIKAWJQSA-N
Mol2 Path
/TCM_database/2003_3d_all/3155.mol2
Reference
6
Num Hdonors
0
Drug Likeness
0.318
Num Hacceptors
6
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@H]([C@@]3(C2)C(=C)COC3=O)OC(=O)C)C)C
Canonical Smiles
CC=C(C)C(=O)OC1CCC(C2(C1C(C3(C2)C(=C)COC3=O)OC(=O)C)C)C
Herb Alias Names
Bakkenolide B18455-98-6[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-2-methylbut-2-enoate(-)-Bakkenolide BCHEBI:175120DTXSID401316224HY-N7292AKOS040761399DA-61479
Molecular Weight
390.200
Molecular Weight
390.5 g/mol
Molecular Formula
C22H30O6
Molecular Formula
C22H30O6
Molecular Formula
C22H30O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.067
Quantitative Estimate Of Drug Likeness（Qed）
0.318