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
- 20763
- Core Entity Id
- 26260
- Source Entity Count
- 1
- Preferred Name
- Guaia-1(10),2,4,11(13)-tetraen-12,6ξ-olide
- Name En
- Pubchem Id
- 21668647
- Smiles Canonical
- CC1=C2C=CC(=C2C3C(CC1)C(=C)C(=O)O3)C
- Molecular Formula
- C15H16O2
- Molecular Weight
- 228.2910
- Inchikey
- GTSCJRHAZCEOEN-JSGCOSHPSA-N
- Inchi
- InChI=1S/C15H16O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5-6,12,14H,3-4,7H2,1-2H3/t12-,14-/m0/s1
- Isomeric Smiles
- CC1=C2C=CC(=C2[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C
- Cas Id
- Ob Score
- Mol Logp
- 3.0808
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Guaia-1(10),2,4,11(13)-tetraen-12,6ξ-olide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Guaia-1(10),2,4,11(13)-tetraen-12,6ξ-olide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Guaia-1(10),2,4,11(13)-tetraen-12,6ξ-olide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
guaia-1(10),2,4,11(13)-tetraen-12,6ξ-olide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aS,9bS)-6,9-Dimethyl-3-methylene-3,3a,4,5-tetrahydroazuleno[4,5-b]furan-2(9bH)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,9bS)-6,9-Dimethyl-3-methylene-3,3a,4,5-tetrahydroazuleno[4,5-b]furan-2(9bH)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
421583-08-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
421583-08-6
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aS,9bS)-6,9-Dimethyl-3-methylene-3,3a,4,5-tetrahydroazuleno[4,5-b]furan-2(9bH)-one421583-08-6
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028454
Tcmid
9036
Pub Chem
21668647
Tcmbank
TCMBANKIN047796
Etcm Ingredient
Guaia-1(10),2,4,11(13)-tetraen-12,6ξ-olide
Itcmdb Generated
ITX-INGREDIENT-61887874D8D9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H16O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5-6,12,14H,3-4,7H2,1-2H3/t12-,14-/m0/s1
Mol Wt
228.2909999999999
Smiles
CC1=C2C=CC(=C2C3C(CC1)C(=C)C(=O)O3)C
Mol Log P
3.080800000000002
In Ch Ikey
GTSCJRHAZCEOEN-JSGCOSHPSA-N
Mol2 Path
/TCM_database/2007_3d_all/09037.mol2
Reference
4618
Num Hdonors
0
Drug Likeness
0.47
Num Hacceptors
2
Isomeric Smiles
CC1=C2C=CC(=C2[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C
Canonical Smiles
CC1=C2C=CC(=C2C3C(CC1)C(=C)C(=O)O3)C
Herb Alias Names
(3aS,9bS)-6,9-Dimethyl-3-methylene-3,3a,4,5-tetrahydroazuleno[4,5-b]furan-2(9bH)-one421583-08-6
Molecular Weight
228.120
Molecular Formula
C15H16O2
Molecular Formula
C15H16O2
Molecular Formula
C15H16O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.878
Quantitative Estimate Of Drug Likeness（Qed）
0.470