IngredientID 2570

(2r,3s)-1-(2-[1-(hydroxymethyl)vinyl]-3-[beta-d-glucosyloxy]-2,3-dihydrobenzo[b ]furan-5-yl)-1-ethanone

C19H24O9

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2570
Core Entity Id: 6044
Source Entity Count: 1
Preferred Name: (2r*,3s*)-1-(2-[1-(hydroxymethyl)vinyl]-3-[beta-d-glucosyloxy]-2,3-dihydrobenzo[b ]furan-5-yl)-1-ethanone
Name En
Pubchem Id: 11014756
Smiles Canonical: CC(=O)C1=CC2=C(C=C1)OC(C2OC3C(C(C(C(O3)CO)O)O)O)C(=C)CO
Molecular Formula: C19H24O9
Molecular Weight: 396.3920
Inchikey: CEMMFWBLFIAHDO-XMFPSASZSA-N
Inchi: InChI=1S/C19H24O9/c1-8(6-20)17-18(11-5-10(9(2)22)3-4-12(11)26-17)28-19-16(25)15(24)14(23)13(7-21)27-19/h3-5,13-21,23-25H,1,6-7H2,2H3/t13-,14-,15+,16-,17-,18+,19+/m1/s1
Isomeric Smiles: CC(=O)C1=CC2=C(C=C1)O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=C)CO
Cas Id
Ob Score
Mol Logp: -0.9437
Num H Donors: 5
Num H Acceptors: 9
Num Rotatable Bonds: 6
Drug Likeness: 0.3040
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(2R,3S)-1-(2-[1-(Hydroxymethyl)vinyl]-3-[-beta-D-glucosyloxy]-2,3-dihydrobenzo[b]furan-5-yl)-1-ethanone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(2r*,3s*)-1-(2-[1-(hydroxymethyl)vinyl]-3-[beta-d-glucosyloxy]-2,3-dihydrobenzo[b ]furan-5-yl)-1-ethanone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(2r*,3s*)-1-(2-[1-(hydroxymethyl)vinyl]-3-[beta-d-glucosyloxy]-2,3-dihydrobenzo[b ]furan-5-yl)-1-ethanone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

SCHEMBL3683719

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL3683719

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

(2R,3S)-1-(2-[1-(Hydroxymethyl)vinyl]-3-[-beta-D-glucosyloxy]-2,3-dihydrobenzo[b]furan-5-yl)-1-ethanoneSCHEMBL3683719

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN006459

Tcmid

10525

Pub Chem

11014756

Etcm Ingredient

(2R,3S)-1-(2-[1-(Hydroxymethyl)vinyl]-3-[-beta-D-glucosyloxy]-2,3-dihydrobenzo[b]furan-5-yl)-1-ethanone

Itcmdb Generated

ITX-INGREDIENT-AC284F67495C

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C19H24O9/c1-8(6-20)17-18(11-5-10(9(2)22)3-4-12(11)26-17)28-19-16(25)15(24)14(23)13(7-21)27-19/h3-5,13-21,23-25H,1,6-7H2,2H3/t13-,14-,15+,16-,17-,18+,19+/m1/s1

Mol Wt

396.3920000000002

Mol Log P

-0.9436999999999998

In Ch Ikey

CEMMFWBLFIAHDO-XMFPSASZSA-N

Num Hdonors

Drug Likeness

0.304

Num Hacceptors

Isomeric Smiles

CC(=O)C1=CC2=C(C=C1)O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=C)CO

Canonical Smiles

CC(=O)C1=CC2=C(C=C1)OC(C2OC3C(C(C(C(O3)CO)O)O)O)C(=C)CO

Herb Alias Names

SCHEMBL3683719

Molecular Weight

396.140

Molecular Formula

C19H24O9

Molecular Formula

C19H24O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.012

Quantitative Estimate Of Drug Likeness（Qed）

0.304