IngredientID 6837
5beta,6beta-epoxy-4beta,17alpha,27-trihydroxy-1-oxowitha-2,24-dienolide
C28H38O7
Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6837
- Core Entity Id
- 10779
- Source Entity Count
- 1
- Preferred Name
- 5beta,6beta-epoxy-4beta,17alpha,27-trihydroxy-1-oxowitha-2,24-dienolide
- Name En
- Pubchem Id
- 12147447
- Smiles Canonical
- CC1=C(C(=O)OC(C1)C(C)C2(CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)CO
- Molecular Formula
- C28H38O7
- Molecular Weight
- 486.6050
- Inchikey
- HLZVPWRVYKJCMY-ZHLLBWASSA-N
- Inchi
- InChI=1S/C28H38O7/c1-14-11-20(34-24(32)17(14)13-29)15(2)27(33)10-8-18-16-12-23-28(35-23)22(31)6-5-21(30)26(28,4)19(16)7-9-25(18,27)3/h5-6,15-16,18-20,22-23,29,31,33H,7-13H2,1-4H3/t15-,16+,18+,19+,20-,22+,23-,25+,26+,27+,28-/m1/s1
- Isomeric Smiles
- CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)CO
- Cas Id
- Ob Score
- Mol Logp
- 2.4678
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4140
- 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,17-alpha,27-trihydroxy-1-oxowitha-2,24-dienolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5beta,6beta-epoxy-4beta,17alpha,27-trihydroxy-1-oxowitha-2,24-dienolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5beta,6beta-epoxy-4beta,17alpha,27-trihydroxy-1-oxowitha-2,24-dienolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
17alpha-hydroxywithaferin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
17alpha-hydroxywithaferin A
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:193027
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:193027
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2047414
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2047414
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-beta,6-beta-Epoxy-4-beta,17-alpha,27-trihydroxy-1-oxowitha-2,24-dienolide17alpha-hydroxywithaferin ACHEBI:193027CHEMBL2047414
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011453
Npass
NPC264954
Tcmid
7209
Pub Chem
12147447
Etcm Ingredient
5-beta,6-beta-Epoxy-4-beta,17-alpha,27-trihydroxy-1-oxowitha-2,24-dienolide
Itcmdb Generated
ITX-INGREDIENT-85327BDA2635
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H38O7/c1-14-11-20(34-24(32)17(14)13-29)15(2)27(33)10-8-18-16-12-23-28(35-23)22(31)6-5-21(30)26(28,4)19(16)7-9-25(18,27)3/h5-6,15-16,18-20,22-23,29,31,33H,7-13H2,1-4H3/t15-,16+,18+,19+,20-,22+,23-,25+,26+,27+,28-/m1/s1
Mol Wt
486.6050000000002
Mol Log P
2.467800000000001
In Ch Ikey
HLZVPWRVYKJCMY-ZHLLBWASSA-N
Num Hdonors
3
Drug Likeness
0.414
Num Hacceptors
7
Isomeric Smiles
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)CO
Canonical Smiles
CC1=C(C(=O)OC(C1)C(C)C2(CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)CO
Herb Alias Names
17alpha-hydroxywithaferin ACHEMBL2047414CHEBI:193027
Molecular Weight
486.260
Molecular Formula
C28H38O7
Molecular Formula
C28H38O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.788
Quantitative Estimate Of Drug Likeness（Qed）
0.466