IngredientID 39252
(1alpha,2beta,5alpha,8alpha10alpha)-1,10-epoxy-2-hydroxy-3,7(11)-guaiadien-12,8-olide
C15H18O4
Relationship Network
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Herb: 1Ingredient: 1Target: 3Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39252
- Core Entity Id
- 71998
- Source Entity Count
- 1
- Preferred Name
- (1alpha,2beta,5alpha,8alpha10alpha)-1,10-epoxy-2-hydroxy-3,7(11)-guaiadien-12,8-olide
- Name En
- Pubchem Id
- 11299991
- Smiles Canonical
- CC1=CC(C23C1CC4=C(C(=O)OC4CC2(O3)C)C)O
- Molecular Formula
- C15H18O4
- Molecular Weight
- 262.3050
- Inchikey
- QKIQAUSGMKJYFS-CWFCOSEVSA-N
- Inchi
- InChI=1S/C15H18O4/c1-7-4-12(16)15-10(7)5-9-8(2)13(17)18-11(9)6-14(15,3)19-15/h4,10-12,16H,5-6H2,1-3H3/t10-,11-,12+,14+,15+/m0/s1
- Isomeric Smiles
- CC1=C[C@H]([C@]23[C@H]1CC4=C(C(=O)O[C@H]4C[C@]2(O3)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4868
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1-alpha,2-beta,5-alpha,8-alpha10-alpha)-1,10-Epoxy-2-hydroxy-3,7(11)-guaiadien-12,8-olide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1alpha,2beta,5alpha,8alpha10alpha)-1,10-epoxy-2-hydroxy-3,7(11)-guaiadien-12,8-olide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1alpha,2beta,5alpha,8alpha10alpha)-1,10-epoxy-2-hydroxy-3,7(11)-guaiadien-12,8-olide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1alpha,2beta,5alpha,8alpha,10alpha)-1,10-epoxy-2-hydroxy-3,7(11)-guaiadien-12,8-olide
Role
alias
Source
HERB_v2
Preferred
No
Name
(1alpha,2beta,5alpha,8alpha,10alpha)-1,10-epoxy-2-hydroxy-3,7(11)-guaiadien-12,8-olide
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50259851
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50259851
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL501119
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL501119
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1-alpha,2-beta,5-alpha,8-alpha10-alpha)-1,10-Epoxy-2-hydroxy-3,7(11)-guaiadien-12,8-olide(1alpha,2beta,5alpha,8alpha,10alpha)-1,10-epoxy-2-hydroxy-3,7(11)-guaiadien-12,8-olideBDBM50259851CHEMBL501119
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002277
Npass
NPC220221
Tcmid
7113
Pub Chem
11299991
Etcm Ingredient
(1-alpha,2-beta,5-alpha,8-alpha10-alpha)-1,10-Epoxy-2-hydroxy-3,7(11)-guaiadien-12,8-olide
Itcmdb Generated
ITX-INGREDIENT-406E4B2F4794
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H18O4/c1-7-4-12(16)15-10(7)5-9-8(2)13(17)18-11(9)6-14(15,3)19-15/h4,10-12,16H,5-6H2,1-3H3/t10-,11-,12+,14+,15+/m0/s1
Mol Wt
262.3049999999999
Mol Log P
1.4868
In Ch Ikey
QKIQAUSGMKJYFS-CWFCOSEVSA-N
Num Hdonors
1
Drug Likeness
0.408
Num Hacceptors
4
Isomeric Smiles
CC1=C[C@H]([C@]23[C@H]1CC4=C(C(=O)O[C@H]4C[C@]2(O3)C)C)O
Canonical Smiles
CC1=CC(C23C1CC4=C(C(=O)OC4CC2(O3)C)C)O
Herb Alias Names
CHEMBL501119BDBM50259851(1alpha,2beta,5alpha,8alpha,10alpha)-1,10-epoxy-2-hydroxy-3,7(11)-guaiadien-12,8-olide
Molecular Weight
262.120
Molecular Formula
C15H18O4
Molecular Formula
C15H18O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.967
Quantitative Estimate Of Drug Likeness（Qed）
0.553