IngredientID 5306
(3s)-3-o-(3',4'-diangeloyl-beta-d-glucopyranosyl-oxy)-7-hydroperoxy-3,7-dimethylocta-1,5-diene
C26H40O10
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
- 5306
- Core Entity Id
- 9085
- Source Entity Count
- 1
- Preferred Name
- (3s)-3-o-(3',4'-diangeloyl-beta-d-glucopyranosyl-oxy)-7-hydroperoxy-3,7-dimethylocta-1,5-diene
- Name En
- Pubchem Id
- 11005750
- Smiles Canonical
- CC=C(C)C(=O)OC1C(OC(C(C1OC(=O)C(=CC)C)O)OC(C)(CC=CC(C)(C)OO)C=C)CO
- Molecular Formula
- C26H40O10
- Molecular Weight
- 512.5960
- Inchikey
- BQTFALRLPZFUTC-VXVUVHQXSA-N
- Inchi
- InChI=1S/C26H40O10/c1-9-16(4)22(29)33-20-18(15-27)32-24(19(28)21(20)34-23(30)17(5)10-2)35-26(8,11-3)14-12-13-25(6,7)36-31/h9-13,18-21,24,27-28,31H,3,14-15H2,1-2,4-8H3/b13-12+,16-9-,17-10-/t18-,19-,20-,21-,24+,26-/m1/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)/C(=C\C)/C)O)O[C@@](C)(C/C=C/C(C)(C)OO)C=C)CO
- Cas Id
- Ob Score
- Mol Logp
- 2.9963
- Num H Donors
- 3
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3S)-3-O-(3',4'-Diangeloyl--beta-D-glucopyranosyloxy)-7-hydro-peroxy-3,7-dimethylocta-1,5-diene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3s)-3-o-(3',4'-diangeloyl-beta-d-glucopyranosyl-oxy)-7-hydroperoxy-3,7-dimethylocta-1,5-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s)-3-o-(3',4'-diangeloyl-beta-d-glucopyranosyl-oxy)-7-hydroperoxy-3,7-dimethylocta-1,5-diene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(3S)-3-O-(3',4'-Diangeloyl--beta-D-glucopyranosyloxy)-7-hydro-peroxy-3,7-dimethylocta-1,5-diene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009620
Tcmid
5354
Pub Chem
11005750
Etcm Ingredient
(3S)-3-O-(3',4'-Diangeloyl--beta-D-glucopyranosyloxy)-7-hydro-peroxy-3,7-dimethylocta-1,5-diene
Itcmdb Generated
ITX-INGREDIENT-F74174309ED2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H40O10/c1-9-16(4)22(29)33-20-18(15-27)32-24(19(28)21(20)34-23(30)17(5)10-2)35-26(8,11-3)14-12-13-25(6,7)36-31/h9-13,18-21,24,27-28,31H,3,14-15H2,1-2,4-8H3/b13-12+,16-9-,17-10-/t18-,19-,20-,21-,24+,26-/m1/s1
Mol Wt
512.5960000000003
Mol Log P
2.996300000000001
In Ch Ikey
BQTFALRLPZFUTC-VXVUVHQXSA-N
Num Hdonors
3
Drug Likeness
0.117
Num Hacceptors
10
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)/C(=C\C)/C)O)O[C@@](C)(C/C=C/C(C)(C)OO)C=C)CO
Canonical Smiles
CC=C(C)C(=O)OC1C(OC(C(C1OC(=O)C(=CC)C)O)OC(C)(CC=CC(C)(C)OO)C=C)CO
Molecular Weight
514.280
Molecular Formula
C26H42O10
Molecular Formula
C26H40O10
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.110