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
- 5601
- Core Entity Id
- 9416
- Source Entity Count
- 1
- Preferred Name
- 4,5,6,6a-tetrahydro-2(1h)-pentalenone
- Name En
- Pubchem Id
- 578893
- Smiles Canonical
- C1CC2CC(=O)C=C2C1
- Molecular Formula
- C8H10O
- Molecular Weight
- 122.1670
- Inchikey
- OWBPKUZFLHCXCR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H10O/c9-8-4-6-2-1-3-7(6)5-8/h4,7H,1-3,5H2
- Isomeric Smiles
- C1CC2CC(=O)C=C2C1
- Cas Id
- Ob Score
- Mol Logp
- 1.6857
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4,5,6,6a-tetrahydro-2(1H)-pentalenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,5,6,6a-tetrahydro-2(1h)-pentalenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4,5,6,6a-tetrahydro-2(1h)-pentalenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3a,4,5,6-Tetrahydro-2(3H)-pentalenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3a,4,5,6-Tetrahydro-2(3H)-pentalenone
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5,6,6a-tetrahydro-1H-pentalen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5,6,6a-tetrahydro-1H-pentalen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo[3.3.0]oct-1(2)-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[3.3.0]oct-1(2)-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo[3.3.0]oct-1-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo[3.3.0]oct-1-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
OWBPKUZFLHCXCR-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
OWBPKUZFLHCXCR-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1867176
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1867176
Role
alias
Source
itcmdb_public
Preferred
No
Name
bicyclo-[3.3.0]-1-octene-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
bicyclo-[3.3.0]-1-octene-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3a,4,5,6-Tetrahydro-2(3H)-pentalenone4,5,6,6a-tetrahydro-1H-pentalen-2-oneBicyclo[3.3.0]oct-1(2)-en-3-oneBicyclo[3.3.0]oct-1-en-3-oneOWBPKUZFLHCXCR-UHFFFAOYSA-NSCHEMBL1867176bicyclo-[3.3.0]-1-octene-3-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009975
Npass
NPC49536
Tcmid
40845
Pub Chem
578893
Tcmbank
TCMBANKIN024761
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C8H10O/c9-8-4-6-2-1-3-7(6)5-8/h4,7H,1-3,5H2
Mol Wt
122.167
Smiles
C1CC2CC(=O)C=C2C1
Mol Log P
1.6857
In Ch Ikey
OWBPKUZFLHCXCR-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.477
Num Hacceptors
1
Isomeric Smiles
C1CC2CC(=O)C=C2C1
Canonical Smiles
C1CC2CC(=O)C=C2C1
Herb Alias Names
Bicyclo[3.3.0]oct-1(2)-en-3-one4,5,6,6a-tetrahydro-1H-pentalen-2-oneSCHEMBL1867176OWBPKUZFLHCXCR-UHFFFAOYSA-NBicyclo[3.3.0]oct-1-en-3-onebicyclo-[3.3.0]-1-octene-3-one3a,4,5,6-Tetrahydro-2(3H)-pentalenone3a,4,5,6-Tetrahydro-2(3H)-pentalenone #
Molecular Weight
122.16 g/mol
Molecular Formula
C8H10O
Molecular Formula
C8H10O
Num Rotatable Bonds
0