Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7995
- Core Entity Id
- 12060
- Source Entity Count
- 1
- Preferred Name
- (6s,7alphar)-loliolide
- Name En
- Pubchem Id
- 12311357
- Smiles Canonical
- CC1(CC(CC2(C1=CC(=O)O2)C)O)C
- Molecular Formula
- C11H16O3
- Molecular Weight
- 196.2460
- Inchikey
- XEVQXKKKAVVSMW-HQJQHLMTSA-N
- Inchi
- InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7-,11+/m1/s1
- Isomeric Smiles
- C[C@]12C[C@@H](CC(C1=CC(=O)O2)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4092
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(6s,7alphar)-loliolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(6s,7alphar)-loliolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+/-)-LOLIOLIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+/-)-LOLIOLIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R,7aS)-6-Hydroxy-4,4,7a-trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one(relative)
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R,7aS)-6-Hydroxy-4,4,7a-trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one(relative)
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6r,7as)-6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5h-1-benzofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(6r,7as)-6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5h-1-benzofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
10481-90-0
Role
alias
Source
HERB_v2
Preferred
No
Name
10481-90-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4216165
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4216165
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isocalendin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isocalendin
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10181773
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10181773
Role
alias
Source
itcmdb_public
Preferred
No
Name
XI170625
Role
alias
Source
HERB_v2
Preferred
No
Name
XI170625
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+/-)-LOLIOLIDE(6R,7aS)-6-Hydroxy-4,4,7a-trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one(relative)(6r,7as)-6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5h-1-benzofuran-2-one10481-90-0CHEMBL4216165IsocalendinSCHEMBL10181773XI170625
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012803
Npass
NPC8996
Tcmid
1294612947
Sym Map
SMIT16332
Pub Chem
12311357
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7-,11+/m1/s1
Mol Wt
196.246
Mol Log P
1.4092
In Ch Ikey
XEVQXKKKAVVSMW-HQJQHLMTSA-N
Num Hdonors
1
Drug Likeness
0.596
Num Hacceptors
3
Isomeric Smiles
C[C@]12C[C@@H](CC(C1=CC(=O)O2)(C)C)O
Canonical Smiles
CC1(CC(CC2(C1=CC(=O)O2)C)O)C
Herb Alias Names
Isocalendin10481-90-0(6r,7as)-6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5h-1-benzofuran-2-one(+/-)-LOLIOLIDECHEMBL4216165SCHEMBL10181773XI170625(6R,7aS)-6-Hydroxy-4,4,7a-trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one(relative)
Molecular Formula
C11H16O3
Num Rotatable Bonds
0