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
- 6532
- Core Entity Id
- 10439
- Source Entity Count
- 1
- Preferred Name
- 5,5'-diisobutoxy-2,2'-bifuran
- Name En
- Pubchem Id
- 129881877
- Smiles Canonical
- CC(C)COC1=CC=C(O1)C2=CC=C(O2)OCC(C)C
- Molecular Formula
- C16H22O4
- Molecular Weight
- 278.3480
- Inchikey
- ZNKHZNREKSGKIK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H22O4/c1-11(2)9-17-15-7-5-13(19-15)14-6-8-16(20-14)18-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
- Isomeric Smiles
- CC(C)COC1=CC=C(O1)C2=CC=C(O2)OCC(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6092
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.7420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,5'-diisobutoxy-2,2'-bifuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,5'-diisobutoxy-2,2'-bifuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,5'-diisobutoxy-2,2'-bifuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011072
Npass
NPC298514
Tcmid
42622
Pub Chem
129881877
Tcmbank
TCMBANKIN028291
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H22O4/c1-11(2)9-17-15-7-5-13(19-15)14-6-8-16(20-14)18-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
Mol Wt
278.348
Smiles
CC(C)COC1=CC=C(O1)C2=CC=C(O2)OCC(C)C
Mol Log P
4.609200000000004
In Ch Ikey
ZNKHZNREKSGKIK-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.742
Num Hacceptors
4
Isomeric Smiles
CC(C)COC1=CC=C(O1)C2=CC=C(O2)OCC(C)C
Canonical Smiles
CC(C)COC1=CC=C(O1)C2=CC=C(O2)OCC(C)C
Molecular Weight
278.34 g/mol
Molecular Formula
C16H22O4
Molecular Formula
C16H22O4
Num Rotatable Bonds
7