IngredientID 39335
1beta,4beta-epoxy-5beta-hydroxy-10alphah-xantha-11(13)-en-12,8beta-olide
C15H22O4
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39335
- Core Entity Id
- 72686
- Source Entity Count
- 1
- Preferred Name
- 1beta,4beta-epoxy-5beta-hydroxy-10alphah-xantha-11(13)-en-12,8beta-olide
- Name En
- Pubchem Id
- 639754
- Smiles Canonical
- CC1CCC2(O1)C(CC3C(CC2O)C(=C)C(=O)O3)C
- Molecular Formula
- C15H22O4
- Molecular Weight
- 266.3370
- Inchikey
- ZHGHWBHFNAIEDW-YBVYYMMESA-N
- Inchi
- InChI=1S/C15H22O4/c1-8-6-12-11(10(3)14(17)18-12)7-13(16)15(8)5-4-9(2)19-15/h8-9,11-13,16H,3-7H2,1-2H3/t8-,9-,11+,12+,13+,15-/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@]2(O1)[C@H](C[C@@H]3[C@H](C[C@H]2O)C(=C)C(=O)O3)C
- Cas Id
- Ob Score
- Mol Logp
- 1.8127
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-beta,4-beta-Epoxy-5-beta-hydroxy-10-alphaH-xantha-11(13)-en-12,8-beta-olide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1beta,4beta-epoxy-5beta-hydroxy-10alphah-xantha-11(13)-en-12,8beta-olide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1beta,4beta-epoxy-5beta-hydroxy-10alphah-xantha-11(13)-en-12,8beta-olide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3aR,5R,5'S,6S,7S,8aR)-5-hydroxy-5',7-dimethyl-3-methylidenespiro(3a,4,5,7,8,8a-hexahydrocyclohepta(b)furan-6,2'-oxolane)-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,5R,5'S,6S,7S,8aR)-5-hydroxy-5',7-dimethyl-3-methylidenespiro[3a,4,5,7,8,8a-hexahydrocyclohepta[b]furan-6,2'-oxolane]-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1EHX CPD
Role
alias
Source
HERB_v2
Preferred
No
Name
1EHX CPD
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-beta,4-beta-Epoxy-5-beta-hydroxy-10-alphaH-xantha-11(13)-en-12,8-beta-olide(3aR,5R,5'S,6S,7S,8aR)-5-hydroxy-5',7-dimethyl-3-methylidenespiro(3a,4,5,7,8,8a-hexahydrocyclohepta(b)furan-6,2'-oxolane)-2-one(3aR,5R,5'S,6S,7S,8aR)-5-hydroxy-5',7-dimethyl-3-methylidenespiro[3a,4,5,7,8,8a-hexahydrocyclohepta[b]furan-6,2'-oxolane]-2-one1EHX CPD
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002370
Tcmid
7146
Pub Chem
639754
Etcm Ingredient
1-beta,4-beta-Epoxy-5-beta-hydroxy-10-alphaH-xantha-11(13)-en-12,8-beta-olide
Itcmdb Generated
ITX-INGREDIENT-D1F9329563FB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O4/c1-8-6-12-11(10(3)14(17)18-12)7-13(16)15(8)5-4-9(2)19-15/h8-9,11-13,16H,3-7H2,1-2H3/t8-,9-,11+,12+,13+,15-/m0/s1
Mol Wt
266.337
Mol Log P
1.8127
In Ch Ikey
ZHGHWBHFNAIEDW-YBVYYMMESA-N
Num Hdonors
1
Drug Likeness
0.536
Num Hacceptors
4
Isomeric Smiles
C[C@H]1CC[C@]2(O1)[C@H](C[C@@H]3[C@H](C[C@H]2O)C(=C)C(=O)O3)C
Canonical Smiles
CC1CCC2(O1)C(CC3C(CC2O)C(=C)C(=O)O3)C
Herb Alias Names
(3aR,5R,5'S,6S,7S,8aR)-5-hydroxy-5',7-dimethyl-3-methylidenespiro[3a,4,5,7,8,8a-hexahydrocyclohepta[b]furan-6,2'-oxolane]-2-one(3aR,5R,5'S,6S,7S,8aR)-5-hydroxy-5',7-dimethyl-3-methylidenespiro(3a,4,5,7,8,8a-hexahydrocyclohepta(b)furan-6,2'-oxolane)-2-one1EHX CPD
Molecular Weight
266.150
Molecular Formula
C15H22O4
Molecular Formula
C15H22O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.588
Quantitative Estimate Of Drug Likeness（Qed）
0.536