ITCMDBv1
IngredientID 40139

(20r,22r)-5alpha,6beta,14alpha,20,27-pentahydroxy-1-oxowitha-24-enolide

C28H42O8

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
40139
Core Entity Id
80510
Source Entity Count
1
Preferred Name
(20r,22r)-5alpha,6beta,14alpha,20,27-pentahydroxy-1-oxowitha-24-enolide
Name En
Pubchem Id
100990382
Smiles Canonical
CC1=C(C(=O)OC(C1)C(C)(C2CCC3(C2(CCC4C3CC(C5(C4(C(=O)CCC5)C)O)O)C)O)O)CO
Molecular Formula
C28H42O8
Molecular Weight
506.6360
Inchikey
AYSGOPOJGPEGSU-DFDLQTNDSA-N
Inchi
InChI=1S/C28H42O8/c1-15-12-22(36-23(32)16(15)14-29)26(4,33)19-8-11-27(34)18-13-21(31)28(35)9-5-6-20(30)25(28,3)17(18)7-10-24(19,27)2/h17-19,21-22,29,31,33-35H,5-14H2,1-4H3/t17-,18+,19-,21+,22+,24+,25-,26+,27+,28-/m0/s1
Isomeric Smiles
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)CCC5)C)O)O)C)O)O)CO
Cas Id
Ob Score
Mol Logp
1.7903
Num H Donors
5
Num H Acceptors
8
Num Rotatable Bonds
3
Drug Likeness
0.3650
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(20r,22r)-5alpha,6beta,14alpha,20,27-pentahydroxy-1-oxowitha-24-enolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(20r,22r)-5alpha,6beta,14alpha,20,27-pentahydroxy-1-oxowitha-24-enolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
222609-97-4
Role
alias
Source
HERB_v2
Preferred
No
Name
222609-97-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101128200
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101128200
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergost-24-en-26-oic acid, 5,6,14,20,22,27-hexahydroxy-1-oxo-, I -lactone, (5I+/-,6I(2),22R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergost-24-en-26-oic acid, 5,6,14,20,22,27-hexahydroxy-1-oxo-, I -lactone, (5I+/-,6I(2),22R)-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

222609-97-4DTXSID101128200Ergost-24-en-26-oic acid, 5,6,14,20,22,27-hexahydroxy-1-oxo-, I -lactone, (5I+/-,6I(2),22R)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003440
Tcmid
16845
Pub Chem
100990382

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H42O8/c1-15-12-22(36-23(32)16(15)14-29)26(4,33)19-8-11-27(34)18-13-21(31)28(35)9-5-6-20(30)25(28,3)17(18)7-10-24(19,27)2/h17-19,21-22,29,31,33-35H,5-14H2,1-4H3/t17-,18+,19-,21+,22+,24+,25-,26+,27+,28-/m0/s1
Mol Wt
506.6360000000003
Mol Log P
1.790300000000001
In Ch Ikey
AYSGOPOJGPEGSU-DFDLQTNDSA-N
Num Hdonors
5
Drug Likeness
0.365
Num Hacceptors
8
Isomeric Smiles
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)CCC5)C)O)O)C)O)O)CO
Canonical Smiles
CC1=C(C(=O)OC(C1)C(C)(C2CCC3(C2(CCC4C3CC(C5(C4(C(=O)CCC5)C)O)O)C)O)O)CO
Herb Alias Names
DTXSID101128200222609-97-4Ergost-24-en-26-oic acid, 5,6,14,20,22,27-hexahydroxy-1-oxo-, I -lactone, (5I+/-,6I(2),22R)-
Molecular Formula
C28H42O8
Num Rotatable Bonds
3