IngredientID 40164
(20s,22r)-5beta,6beta-epoxy-4beta,14beta,15alpha-trihydroxy-1-oxowith-2,24-dienolide
C28H38O7
Relationship Network
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Herb: 2Ingredient: 1Target: 2Links: 6
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40164
- Core Entity Id
- 80822
- Source Entity Count
- 1
- Preferred Name
- (20s,22r)-5beta,6beta-epoxy-4beta,14beta,15alpha-trihydroxy-1-oxowith-2,24-dienolide
- Name En
- Pubchem Id
- 100990383
- Smiles Canonical
- CC1=C(C(=O)OC(C1)C(C)C2CC(C3(C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)O)C
- Molecular Formula
- C28H38O7
- Molecular Weight
- 486.6050
- Inchikey
- TUSMTCBTWSKFRH-FXZRTXRHSA-N
- Inchi
- InChI=1S/C28H38O7/c1-13-10-19(34-24(32)14(13)2)15(3)17-11-22(31)27(33)18-12-23-28(35-23)21(30)7-6-20(29)26(28,5)16(18)8-9-25(17,27)4/h6-7,15-19,21-23,30-31,33H,8-12H2,1-5H3/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@H]2C[C@@H]([C@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.4662
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(20S,22R)-5-beta,6-beta-epoxy-4-beta,14-beta,15-alpha-trihydroxy-1-oxowith-2,24-di-enolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(20s,22r)-5beta,6beta-epoxy-4beta,14beta,15alpha-trihydroxy-1-oxowith-2,24-dienolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(20s,22r)-5beta,6beta-epoxy-4beta,14beta,15alpha-trihydroxy-1-oxowith-2,24-dienolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(20S,22R)-5-beta,6-beta-epoxy-4-beta,14-beta,15-alpha-trihydroxy-1-oxowith-2,24-di-enolide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003478
Tcmid
7213
Pub Chem
100990383
Etcm Ingredient
(20S,22R)-5-beta,6-beta-epoxy-4-beta,14-beta,15-alpha-trihydroxy-1-oxowith-2,24-di-enolide
Itcmdb Generated
ITX-INGREDIENT-C6D53FFC3536
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H38O7/c1-13-10-19(34-24(32)14(13)2)15(3)17-11-22(31)27(33)18-12-23-28(35-23)21(30)7-6-20(29)26(28,5)16(18)8-9-25(17,27)4/h6-7,15-19,21-23,30-31,33H,8-12H2,1-5H3/t15-,16+,17-,18-,19-,21+,22+,23-,25-,26+,27-,28-/m1/s1
Mol Wt
486.6050000000002
Mol Log P
2.466200000000002
In Ch Ikey
TUSMTCBTWSKFRH-FXZRTXRHSA-N
Num Hdonors
3
Drug Likeness
0.406
Num Hacceptors
7
Isomeric Smiles
CC1=C(C(=O)O[C@H](C1)[C@H](C)[C@H]2C[C@@H]([C@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)O)C
Canonical Smiles
CC1=C(C(=O)OC(C1)C(C)C2CC(C3(C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)O)C
Molecular Weight
486.260
Molecular Formula
C28H38O7
Molecular Formula
C28H38O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.522
Quantitative Estimate Of Drug Likeness（Qed）
0.456