ITCMDBv1
IngredientID 6767

5alpha,17alpha-dihydroxy-6alpha,7alpha-epoxy-1-oxo-3beta-o-sulfate-witha-24-enolide

C28H40O10S

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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
6767
Core Entity Id
10701
Source Entity Count
1
Preferred Name
5alpha,17alpha-dihydroxy-6alpha,7alpha-epoxy-1-oxo-3beta-o-sulfate-witha-24-enolide
Name En
Pubchem Id
21574486
Smiles Canonical
CC1=C(C(=O)OC(C1)C(C)C2(CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)CC(C6)OS(=O)(=O)O)C)O)C)O)C
Molecular Formula
C28H40O10S
Molecular Weight
568.6850
Inchikey
UPDQBLXDBCLBFJ-WRKXBZDGSA-N
Inchi
InChI=1S/C28H40O10S/c1-13-10-19(36-24(30)14(13)2)15(3)27(31)9-7-17-21-18(6-8-25(17,27)4)26(5)20(29)11-16(38-39(33,34)35)12-28(26,32)23-22(21)37-23/h15-19,21-23,31-32H,6-12H2,1-5H3,(H,33,34,35)/t15-,16+,17+,18+,19-,21+,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]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C[C@@H](C6)OS(=O)(=O)O)C)O)C)O)C
Cas Id
Ob Score
Mol Logp
2.5173
Num H Donors
3
Num H Acceptors
9
Num Rotatable Bonds
4
Drug Likeness
0.2610
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
5-alpha,17-alpha-Dihydroxy-6-alpha,7-alpha-epoxy-1-oxo-3-beta-O-sulfate-witha-24-enolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5alpha,17alpha-dihydroxy-6alpha,7alpha-epoxy-1-oxo-3beta-o-sulfate-witha-24-enolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5alpha,17alpha-dihydroxy-6alpha,7alpha-epoxy-1-oxo-3beta-o-sulfate-witha-24-enolide
Role
preferred
Source
itcmdb_public
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

5-alpha,17-alpha-Dihydroxy-6-alpha,7-alpha-epoxy-1-oxo-3-beta-O-sulfate-witha-24-enolide

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011373
Tcmid
5878
Pub Chem
21574486
Etcm Ingredient
5-alpha,17-alpha-Dihydroxy-6-alpha,7-alpha-epoxy-1-oxo-3-beta-O-sulfate-witha-24-enolide
Itcmdb Generated
ITX-INGREDIENT-AA0096D81212

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H40O10S/c1-13-10-19(36-24(30)14(13)2)15(3)27(31)9-7-17-21-18(6-8-25(17,27)4)26(5)20(29)11-16(38-39(33,34)35)12-28(26,32)23-22(21)37-23/h15-19,21-23,31-32H,6-12H2,1-5H3,(H,33,34,35)/t15-,16+,17+,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1
Mol Wt
568.6850000000003
Mol Log P
2.517300000000001
In Ch Ikey
UPDQBLXDBCLBFJ-WRKXBZDGSA-N
Num Hdonors
3
Drug Likeness
0.261
Num Hacceptors
9
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]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C[C@@H](C6)OS(=O)(=O)O)C)O)C)O)C
Canonical Smiles
CC1=C(C(=O)OC(C1)C(C)C2(CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)CC(C6)OS(=O)(=O)O)C)O)C)O)C
Molecular Weight
568.230
Molecular Formula
C28H40O10S
Molecular Formula
C28H40O10S
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.911
Quantitative Estimate Of Drug Likeness（Qed）
0.261