IngredientID 40031

(1s,4s,5r,7r,10r)-11,14-dihydroxyguai-3-one11-o-beta-d-glucopyranoside

C21H36O8

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 40031
Core Entity Id: 79283
Source Entity Count: 1
Preferred Name: (1s,4s,5r,7r,10r)-11,14-dihydroxyguai-3-one11-o-beta-d-glucopyranoside
Name En
Pubchem Id: 10938610
Smiles Canonical: CC1C2CC(CCC(C2CC1=O)CO)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O
Molecular Formula: C21H36O8
Molecular Weight: 416.5110
Inchikey: DHMIZXHFFCWELB-BWWMJFBFSA-N
Inchi: InChI=1S/C21H36O8/c1-10-13-6-12(5-4-11(8-22)14(13)7-15(10)24)21(2,3)29-20-19(27)18(26)17(25)16(9-23)28-20/h10-14,16-20,22-23,25-27H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,16+,17+,18-,19+,20-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]2C[C@@H](CC[C@H]([C@H]2CC1=O)CO)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id
Ob Score
Mol Logp: -0.1686
Num H Donors: 5
Num H Acceptors: 8
Num Rotatable Bonds: 5
Drug Likeness: 0.4170
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

(1S,4S,5R,7R,10R)-11,14-Dihydroxyguai-3-one 11-O--beta-D-gluco-pyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(1s,4s,5r,7r,10r)-11,14-dihydroxyguai-3-one11-o-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(1s,4s,5r,7r,10r)-11,14-dihydroxyguai-3-one11-o-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

(1S,4S,5R,7R,10R)-11,14-Dihydroxyguai-3-one 11-O--beta-D-gluco-pyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN003289

Npass

NPC9235

Tcmid

5901

Sym Map

SMIT15108

Pub Chem

10938610

Etcm Ingredient

(1S,4S,5R,7R,10R)-11,14-Dihydroxyguai-3-one 11-O--beta-D-gluco-pyranoside

Itcmdb Generated

ITX-INGREDIENT-004694743AEE

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C21H36O8/c1-10-13-6-12(5-4-11(8-22)14(13)7-15(10)24)21(2,3)29-20-19(27)18(26)17(25)16(9-23)28-20/h10-14,16-20,22-23,25-27H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,16+,17+,18-,19+,20-/m0/s1

Mol Wt

416.511

Mol Log P

-0.1685999999999995

In Ch Ikey

DHMIZXHFFCWELB-BWWMJFBFSA-N

Num Hdonors

Drug Likeness

0.417

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]2C[C@@H](CC[C@H]([C@H]2CC1=O)CO)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

Canonical Smiles

CC1C2CC(CCC(C2CC1=O)CO)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O

Molecular Weight

416.240

Molecular Formula

C21H36O8

Molecular Formula

C21H36O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.024

Quantitative Estimate Of Drug Likeness（Qed）

0.417