Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6777
- Core Entity Id
- 10712
- Source Entity Count
- 1
- Preferred Name
- (5alpha,8alpha)-2-oxo-1(10),3,7(11)-guaiatrien-12,8-olide
- Name En
- Pubchem Id
- 3013843
- Smiles Canonical
- CC1=C2C(CC3=C(C(=O)OC3C1)C)C(=CC2=O)C
- Molecular Formula
- C15H16O3
- Molecular Weight
- 244.2900
- Inchikey
- CTXCWPVELDJQRF-GWCFXTLKSA-N
- Inchi
- InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,10,13H,5-6H2,1-3H3/t10-,13-/m0/s1
- Isomeric Smiles
- CC1=C2[C@@H](CC3=C(C(=O)O[C@H]3C1)C)C(=CC2=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.4838
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(5alpha,8alpha)-2-oxo-1(10),3,7(11)-guaiatrien-12,8-olide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(5alpha,8alpha)-2-oxo-1(10),3,7(11)-guaiatrien-12,8-olide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3aS,8aS)-1,5,8-trimethyl-3a,4,8a,9-tetrahydroazuleno[6,5-b]furan-2,6-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,8aS)-1,5,8-trimethyl-3a,4,8a,9-tetrahydroazuleno[6,5-b]furan-2,6-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50259850
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50259850
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL501260
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL501260
Role
alias
Source
itcmdb_public
Preferred
No
Name
azuleno[6,5-b]furan-2,7-dione, 4,4a,9,9a-tetrahydro-3,5,8-trimethyl-, (4aS,9aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
azuleno[6,5-b]furan-2,7-dione, 4,4a,9,9a-tetrahydro-3,5,8-trimethyl-, (4aS,9aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aS,8aS)-1,5,8-trimethyl-3a,4,8a,9-tetrahydroazuleno[6,5-b]furan-2,6-dioneBDBM50259850CHEMBL501260azuleno[6,5-b]furan-2,7-dione, 4,4a,9,9a-tetrahydro-3,5,8-trimethyl-, (4aS,9aS)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011389
Npass
NPC299235
Tcmid
16329
Pub Chem
3013843
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,10,13H,5-6H2,1-3H3/t10-,13-/m0/s1
Mol Wt
244.29
Mol Log P
2.4838
In Ch Ikey
CTXCWPVELDJQRF-GWCFXTLKSA-N
Num Hdonors
0
Drug Likeness
0.615
Num Hacceptors
3
Isomeric Smiles
CC1=C2[C@@H](CC3=C(C(=O)O[C@H]3C1)C)C(=CC2=O)C
Canonical Smiles
CC1=C2C(CC3=C(C(=O)OC3C1)C)C(=CC2=O)C
Herb Alias Names
CHEMBL501260(3aS,8aS)-1,5,8-trimethyl-3a,4,8a,9-tetrahydroazuleno[6,5-b]furan-2,6-dione(3aS,8aS)-1,5,8-trimethyl-3a,4,8a,9-tetrahydroazuleno(6,5-b)furan-2,6-dioneBDBM50259850azuleno[6,5-b]furan-2,7-dione, 4,4a,9,9a-tetrahydro-3,5,8-trimethyl-, (4aS,9aS)-
Molecular Formula
C15H16O3
Num Rotatable Bonds
0