IngredientID 5305
(3s)-3-o-(3',4'-diangeloyl-beta-d-glucopyranosyl-oxy)-6-hydroperoxy-3,7-dimethylocta-1,7-di-ene
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
- 5305
- Core Entity Id
- 9084
- Source Entity Count
- 1
- Preferred Name
- (3s)-3-o-(3',4'-diangeloyl-beta-d-glucopyranosyl-oxy)-6-hydroperoxy-3,7-dimethylocta-1,7-di-ene
- Name En
- Pubchem Id
- 11071297
- Smiles Canonical
- CC=C(C)C(=O)OC1C(OC(C(C1OC(=O)C(=CC)C)O)OC(C)(CCC(C(=C)C)OO)C=C)CO
- Molecular Formula
- C26H40O10
- Molecular Weight
- 512.5960
- Inchikey
- HGPKWDODEHXJLS-CRBHPZLESA-N
- Inchi
- InChI=1S/C26H40O10/c1-9-16(6)23(29)33-21-19(14-27)32-25(20(28)22(21)34-24(30)17(7)10-2)35-26(8,11-3)13-12-18(36-31)15(4)5/h9-11,18-22,25,27-28,31H,3-4,12-14H2,1-2,5-8H3/b16-9-,17-10-/t18?,19-,20-,21-,22-,25+,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)(CCC(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
- 13
- Drug Likeness
- 0.1110
- 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)-6-hydro-peroxy-3,7-dimethylocta-1,7-diene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3s)-3-o-(3',4'-diangeloyl-beta-d-glucopyranosyl-oxy)-6-hydroperoxy-3,7-dimethylocta-1,7-di-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s)-3-o-(3',4'-diangeloyl-beta-d-glucopyranosyl-oxy)-6-hydroperoxy-3,7-dimethylocta-1,7-di-ene
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)-6-hydro-peroxy-3,7-dimethylocta-1,7-diene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009619
Tcmid
5353
Pub Chem
11071297
Etcm Ingredient
(3S)-3-O-(3',4'-Diangeloyl--beta-D-glucopyranosyloxy)-6-hydro-peroxy-3,7-dimethylocta-1,7-diene
Itcmdb Generated
ITX-INGREDIENT-64B423BB7291
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H40O10/c1-9-16(6)23(29)33-21-19(14-27)32-25(20(28)22(21)34-24(30)17(7)10-2)35-26(8,11-3)13-12-18(36-31)15(4)5/h9-11,18-22,25,27-28,31H,3-4,12-14H2,1-2,5-8H3/b16-9-,17-10-/t18?,19-,20-,21-,22-,25+,26-/m1/s1
Mol Wt
512.5960000000005
Mol Log P
2.996300000000001
In Ch Ikey
HGPKWDODEHXJLS-CRBHPZLESA-N
Num Hdonors
3
Drug Likeness
0.111
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)(CCC(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)(CCC(C(=C)C)OO)C=C)CO
Molecular Weight
512.260
Molecular Formula
C26H40O10
Molecular Formula
C26H40O10
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.088
Quantitative Estimate Of Drug Likeness（Qed）
0.111