IngredientID 38746
15-hydroxy-9alpha-acetoxy-8beta-isobutyryloxy-14-oxo-melampolide
C21H26O8
Relationship Network
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38746
- Core Entity Id
- 67522
- Source Entity Count
- 1
- Preferred Name
- 15-hydroxy-9alpha-acetoxy-8beta-isobutyryloxy-14-oxo-melampolide
- Name En
- Pubchem Id
- 21606677
- Smiles Canonical
- CC(C)C(=O)OC1C2C(C=C(CCC=C(C1OC(=O)C)C=O)CO)OC(=O)C2=C
- Molecular Formula
- C21H26O8
- Molecular Weight
- 406.4310
- Inchikey
- VCPNHYSAQVYFHQ-AMVJFLEGSA-N
- Inchi
- InChI=1S/C21H26O8/c1-11(2)20(25)29-19-17-12(3)21(26)28-16(17)8-14(9-22)6-5-7-15(10-23)18(19)27-13(4)24/h7-8,10-11,16-19,22H,3,5-6,9H2,1-2,4H3/b14-8-,15-7-/t16-,17+,18+,19+/m1/s1
- Isomeric Smiles
- CC(C)C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(/CC/C=C(\[C@@H]1OC(=O)C)/C=O)\CO)OC(=O)C2=C
- Cas Id
- Ob Score
- Mol Logp
- 1.4215
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
15-Hydroxy-9-alpha-acetoxy-8-beta-isobutyryloxy-14-oxo-melampolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
15-hydroxy-9alpha-acetoxy-8beta-isobutyryloxy-14-oxo-melampolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
15-hydroxy-9alpha-acetoxy-8beta-isobutyryloxy-14-oxo-melampolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
15-Hydroxy-9-alpha-acetoxy-8-beta-isobutyryloxy-14-oxo-melampolide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001684
Tcmid
9754
Pub Chem
21606677
Etcm Ingredient
15-Hydroxy-9-alpha-acetoxy-8-beta-isobutyryloxy-14-oxo-melampolide
Itcmdb Generated
ITX-INGREDIENT-66F2AD135D99
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H26O8/c1-11(2)20(25)29-19-17-12(3)21(26)28-16(17)8-14(9-22)6-5-7-15(10-23)18(19)27-13(4)24/h7-8,10-11,16-19,22H,3,5-6,9H2,1-2,4H3/b14-8-,15-7-/t16-,17+,18+,19+/m1/s1
Mol Wt
406.4310000000002
Mol Log P
1.4215
In Ch Ikey
VCPNHYSAQVYFHQ-AMVJFLEGSA-N
Num Hdonors
1
Drug Likeness
0.24
Num Hacceptors
8
Isomeric Smiles
CC(C)C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(/CC/C=C(\[C@@H]1OC(=O)C)/C=O)\CO)OC(=O)C2=C
Canonical Smiles
CC(C)C(=O)OC1C2C(C=C(CCC=C(C1OC(=O)C)C=O)CO)OC(=O)C2=C
Molecular Weight
406.160
Molecular Formula
C21H26O8
Molecular Formula
C21H26O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.225
Quantitative Estimate Of Drug Likeness（Qed）
0.240