Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6872
- Core Entity Id
- 10818
- Source Entity Count
- 1
- Preferred Name
- 5-chloro-2-(octa-2,4,6-triynylidene)-5,6-dihydro-2h-pyran
- Name En
- Pubchem Id
- 73746270
- Smiles Canonical
- CC#CC#CC#CC=C1C=CC(CO1)Cl
- Molecular Formula
- C13H9ClO
- Molecular Weight
- 216.6670
- Inchikey
- KSDSGWWDSHLQBZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H9ClO/c1-2-3-4-5-6-7-8-13-10-9-12(14)11-15-13/h8-10,12H,11H2,1H3
- Isomeric Smiles
- CC#CC#CC#CC=C1C=CC(CO1)Cl
- Cas Id
- Ob Score
- Mol Logp
- 2.0942
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-chloro-2-(octa-2,4,6-triynylidene)-5,6-dihydro-2h-pyran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-chloro-2-(octa-2,4,6-triynylidene)-5,6-dihydro-2h-pyran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-chloro-2-(octa-2,4,6-triynylidene)-5,6-dihydro-2h-pyran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011494
Tcmid
3564
Pub Chem
73746270
Tcmbank
TCMBANKIN012327
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H9ClO/c1-2-3-4-5-6-7-8-13-10-9-12(14)11-15-13/h8-10,12H,11H2,1H3
Mol Wt
216.667
Smiles
CC#CC#CC#CC=C1C=CC(CO1)Cl
Mol Log P
2.0942
In Ch Ikey
KSDSGWWDSHLQBZ-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.445
Num Hacceptors
1
Isomeric Smiles
CC#CC#CC#CC=C1C=CC(CO1)Cl
Canonical Smiles
CC#CC#CC#CC=C1C=CC(CO1)Cl
Molecular Weight
216.66 g/mol
Molecular Formula
C13H9ClO
Molecular Formula
C13H9ClO
Num Rotatable Bonds
0