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
- 22748
- Core Entity Id
- 28468
- Source Entity Count
- 1
- Preferred Name
- Isomahubanolide
- Name En
- Pubchem Id
- 46237230
- Smiles Canonical
- CCCCCCCCCCCCCCCCCC=C1C(C(=C)OC1=O)O
- Molecular Formula
- C23H40O3
- Molecular Weight
- 364.5700
- Inchikey
- SQZLNCJQWPKOOM-KGAYOUTBSA-N
- Inchi
- InChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(24)20(2)26-23(21)25/h19,22,24H,2-18H2,1H3/b21-19+/t22-/m0/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCCC/C=C/1\[C@H](C(=C)OC1=O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.6057
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.1900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isomahubanolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isomahubanolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isomahubanolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4r,3e)-4-hydroxy-5-methylene-3-octadecylidenedihydrofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4r,3e)-4-hydroxy-5-methylene-3-octadecylidenedihydrofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1080352
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1080352
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isomahubannolide-23
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isomahubannolide-23
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one(4r,3e)-4-hydroxy-5-methylene-3-octadecylidenedihydrofuran-2-oneCHEMBL1080352Isomahubannolide-23
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030917
Npass
NPC125365
Tcmid
40077
Pub Chem
46237230
Tcmbank
TCMBANKIN002738
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(24)20(2)26-23(21)25/h19,22,24H,2-18H2,1H3/b21-19+/t22-/m0/s1
Mol Wt
364.5700000000001
Smiles
CCCCCCCCCCCCCCCCCC=C1C(C(=C)OC1=O)O
Mol Log P
6.605700000000008
In Ch Ikey
SQZLNCJQWPKOOM-KGAYOUTBSA-N
Num Hdonors
1
Drug Likeness
0.19
Num Hacceptors
3
Isomeric Smiles
CCCCCCCCCCCCCCCCC/C=C/1\[C@H](C(=C)OC1=O)O
Canonical Smiles
CCCCCCCCCCCCCCCCCC=C1C(C(=C)OC1=O)O
Herb Alias Names
Isomahubannolide-23CHEMBL1080352(3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one(4r,3e)-4-hydroxy-5-methylene-3-octadecylidenedihydrofuran-2-one
Molecular Formula
C23H40O3
Molecular Formula
C23H40O3
Num Rotatable Bonds
16