ITCMDBv1
IngredientID 40097

20beta-hydroxy-1-oxo-(22r)-witha-2,5,24-tri-enolide

C28H38O4

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
40097
Core Entity Id
80094
Source Entity Count
1
Preferred Name
20beta-hydroxy-1-oxo-(22r)-witha-2,5,24-tri-enolide
Name En
Pubchem Id
637266
Smiles Canonical
CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(=O)C=CC5)C)C)O)C
Molecular Formula
C28H38O4
Molecular Weight
438.6080
Inchikey
VOFPJACKXWOYES-ZJOYFJNASA-N
Inchi
InChI=1S/C28H38O4/c1-16-15-24(32-25(30)17(16)2)28(5,31)22-12-11-20-19-10-9-18-7-6-8-23(29)27(18,4)21(19)13-14-26(20,22)3/h6,8-9,19-22,24,31H,7,10-15H2,1-5H3/t19-,20-,21-,22-,24+,26-,27-,28+/m0/s1
Isomeric Smiles
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)O)C
Cas Id
Ob Score
Mol Logp
5.3134
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
2
Drug Likeness
0.4690
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
20beta-hydroxy-1-oxo-(22r)-witha-2,5,24-tri-enolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
20beta-hydroxy-1-oxo-(22r)-witha-2,5,24-tri-enolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(22R)-20-hydroxy-22,26-epoxyergosta-2,5,24-triene-1,26-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(22R)-20-hydroxy-22,26-epoxyergosta-2,5,24-triene-1,26-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2-((1R)-1-((8S,9S,10R,13S,14S,17S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)-1-hydroxyethyl)-4,5-dimethyl-2,3-dihydropyran-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-[(1R)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
20b-Hydroxy-1-oxo-(22R)-witha-2,5,24-trienolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
20b-Hydroxy-1-oxo-(22R)-witha-2,5,24-trienolide
Role
alias
Source
HERB_v2
Preferred
No
Name
20beta-Hydroxy-1-oxo-(22R)-witha-2,5,24-trienolide
Role
alias
Source
HERB_v2
Preferred
No
Name
20beta-Hydroxy-1-oxo-(22R)-witha-2,5,24-trienolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[1-(10,13-Dimethyl-1-oxo-4,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-hydroxy-ethyl]-3,4-dimethyl-5,6-dihydro-pyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[1-(10,13-Dimethyl-1-oxo-4,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-hydroxy-ethyl]-3,4-dimethyl-5,6-dihydro-pyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2425272
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2425272
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL26323793
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL26323793
Role
alias
Source
itcmdb_public
Preferred
No
Name
ergosta-2,5,24-triene-1,26-dione, 22,26-epoxy-20-hydroxy-, (22R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
ergosta-2,5,24-triene-1,26-dione, 22,26-epoxy-20-hydroxy-, (22R)-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(22R)-20-hydroxy-22,26-epoxyergosta-2,5,24-triene-1,26-dione(2R)-2-((1R)-1-((8S,9S,10R,13S,14S,17S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)-1-hydroxyethyl)-4,5-dimethyl-2,3-dihydropyran-6-one(2R)-2-[(1R)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one20b-Hydroxy-1-oxo-(22R)-witha-2,5,24-trienolide20beta-Hydroxy-1-oxo-(22R)-witha-2,5,24-trienolide6-[1-(10,13-Dimethyl-1-oxo-4,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-hydroxy-ethyl]-3,4-dimethyl-5,6-dihydro-pyran-2-oneCHEMBL2425272SCHEMBL26323793ergosta-2,5,24-triene-1,26-dione, 22,26-epoxy-20-hydroxy-, (22R)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003390
Tcmid
9742
Pub Chem
637266

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H38O4/c1-16-15-24(32-25(30)17(16)2)28(5,31)22-12-11-20-19-10-9-18-7-6-8-23(29)27(18,4)21(19)13-14-26(20,22)3/h6,8-9,19-22,24,31H,7,10-15H2,1-5H3/t19-,20-,21-,22-,24+,26-,27-,28+/m0/s1
Mol Wt
438.6080000000002
Mol Log P
5.313400000000007
In Ch Ikey
VOFPJACKXWOYES-ZJOYFJNASA-N
Num Hdonors
1
Drug Likeness
0.469
Num Hacceptors
4
Isomeric Smiles
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)O)C
Canonical Smiles
CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(=O)C=CC5)C)C)O)C
Herb Alias Names
20beta-Hydroxy-1-oxo-(22R)-witha-2,5,24-trienolide(22R)-20-hydroxy-22,26-epoxyergosta-2,5,24-triene-1,26-dioneergosta-2,5,24-triene-1,26-dione, 22,26-epoxy-20-hydroxy-, (22R)-(2R)-2-[(1R)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one6-[1-(10,13-Dimethyl-1-oxo-4,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-hydroxy-ethyl]-3,4-dimethyl-5,6-dihydro-pyran-2-one(2R)-2-((1R)-1-((8S,9S,10R,13S,14S,17S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)-1-hydroxyethyl)-4,5-dimethyl-2,3-dihydropyran-6-one6-(1-(10,13-Dimethyl-1-oxo-4,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)-1-hydroxy-ethyl)-3,4-dimethyl-5,6-dihydro-pyran-2-oneCHEMBL2425272SCHEMBL2632379320b-Hydroxy-1-oxo-(22R)-witha-2,5,24-trienolide
Molecular Formula
C28H38O4
Num Rotatable Bonds
2