IngredientID 39011
17beta-hydroxy-14alpha,20alpha-epoxy-1-oxo-(22r)-witha-3,5,24-trienolide
C28H36O5
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39011
- Core Entity Id
- 69765
- Source Entity Count
- 1
- Preferred Name
- 17beta-hydroxy-14alpha,20alpha-epoxy-1-oxo-(22r)-witha-3,5,24-trienolide
- Name En
- Pubchem Id
- 101251442
- Smiles Canonical
- CC1=C(C(=O)OC(C1)C2(C3(CCC4(C3(CCC5C4CC=C6C5(C(=O)CC=C6)C)C)O2)O)C)C
- Molecular Formula
- C28H36O5
- Molecular Weight
- 452.5910
- Inchikey
- KOYNICXFSFFIPU-MEZCUPPISA-N
- Inchi
- InChI=1S/C28H36O5/c1-16-15-22(32-23(30)17(16)2)26(5)28(31)14-13-27(33-26)20-10-9-18-7-6-8-21(29)25(18,4)19(20)11-12-24(27,28)3/h6-7,9,19-20,22,31H,8,10-15H2,1-5H3/t19-,20+,22+,24-,25-,26-,27+,28-/m0/s1
- Isomeric Smiles
- CC1=C(C(=O)O[C@H](C1)[C@]2([C@@]3(CC[C@@]4([C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C(=O)CC=C6)C)C)O2)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.5888
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
17beta-hydroxy-14alpha,20alpha-epoxy-1-oxo-(22r)-witha-3,5,24-trienolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
17beta-hydroxy-14alpha,20alpha-epoxy-1-oxo-(22r)-witha-3,5,24-trienolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001994
Tcmid
10091
Pub Chem
101251442
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H36O5/c1-16-15-22(32-23(30)17(16)2)26(5)28(31)14-13-27(33-26)20-10-9-18-7-6-8-21(29)25(18,4)19(20)11-12-24(27,28)3/h6-7,9,19-20,22,31H,8,10-15H2,1-5H3/t19-,20+,22+,24-,25-,26-,27+,28-/m0/s1
Mol Wt
452.5910000000002
Mol Log P
4.588800000000004
In Ch Ikey
KOYNICXFSFFIPU-MEZCUPPISA-N
Num Hdonors
1
Drug Likeness
0.589
Num Hacceptors
5
Isomeric Smiles
CC1=C(C(=O)O[C@H](C1)[C@]2([C@@]3(CC[C@@]4([C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C(=O)CC=C6)C)C)O2)O)C)C
Canonical Smiles
CC1=C(C(=O)OC(C1)C2(C3(CCC4(C3(CCC5C4CC=C6C5(C(=O)CC=C6)C)C)O2)O)C)C
Molecular Formula
C28H36O5
Num Rotatable Bonds
1