IngredientID 6838
5beta,6beta-epoxy-4beta-hydroxy-1-oxowitha-2,14,24-trienolide
C28H36O5
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
- 6838
- Core Entity Id
- 10780
- Source Entity Count
- 1
- Preferred Name
- 5beta,6beta-epoxy-4beta-hydroxy-1-oxowitha-2,14,24-trienolide
- Name En
- Pubchem Id
- 15550331
- Smiles Canonical
- CC12CC=C3C(C1CCC2C4COC5(CC4OC(=O)C5=C)C)CCC6(C3(C(=O)C=CC6)C)O
- Molecular Formula
- C28H36O5
- Molecular Weight
- 452.5910
- Inchikey
- RCDGTISBOHSPAB-NUEBCCPJSA-N
- Inchi
- InChI=1S/C28H36O5/c1-16-24(30)33-22-14-26(16,3)32-15-18(22)20-8-7-19-17-9-13-28(31)11-5-6-23(29)27(28,4)21(17)10-12-25(19,20)2/h5-6,10,17-20,22,31H,1,7-9,11-15H2,2-4H3/t17-,18-,19-,20+,22+,25-,26+,27-,28+/m0/s1
- Isomeric Smiles
- C[C@]12CC=C3[C@H]([C@@H]1CC[C@@H]2[C@@H]4CO[C@@]5(C[C@H]4OC(=O)C5=C)C)CC[C@]6([C@@]3(C(=O)C=CC6)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.3022
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-beta,6-beta-Epoxy-4-beta-hydroxy-1-oxowitha-2,14,24-trienolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5beta,6beta-epoxy-4beta-hydroxy-1-oxowitha-2,14,24-trienolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5beta,6beta-epoxy-4beta-hydroxy-1-oxowitha-2,14,24-trienolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
5-beta,6-beta-Epoxy-4-beta-hydroxy-1-oxowitha-2,14,24-trienolide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011454
Tcmid
7127
Pub Chem
15550331
Etcm Ingredient
5-beta,6-beta-Epoxy-4-beta-hydroxy-1-oxowitha-2,14,24-trienolide
Itcmdb Generated
ITX-INGREDIENT-057FD8C056E1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H36O5/c1-16-24(30)33-22-14-26(16,3)32-15-18(22)20-8-7-19-17-9-13-28(31)11-5-6-23(29)27(28,4)21(17)10-12-25(19,20)2/h5-6,10,17-20,22,31H,1,7-9,11-15H2,2-4H3/t17-,18-,19-,20+,22+,25-,26+,27-,28+/m0/s1
Mol Wt
452.5910000000003
Mol Log P
4.302200000000004
In Ch Ikey
RCDGTISBOHSPAB-NUEBCCPJSA-N
Num Hdonors
1
Drug Likeness
0.365
Num Hacceptors
5
Isomeric Smiles
C[C@]12CC=C3[C@H]([C@@H]1CC[C@@H]2[C@@H]4CO[C@@]5(C[C@H]4OC(=O)C5=C)C)CC[C@]6([C@@]3(C(=O)C=CC6)C)O
Canonical Smiles
CC12CC=C3C(C1CCC2C4COC5(CC4OC(=O)C5=C)C)CCC6(C3(C(=O)C=CC6)C)O
Molecular Weight
452.260
Molecular Formula
C28H36O5
Molecular Formula
C28H36O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.466
Quantitative Estimate Of Drug Likeness（Qed）
0.344