IngredientID 6534

(+)-5,5'-dimethoxy-9-o-beta-d-glucopyranosylsecoisolariciresinol

C28H40O13

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Herb: 1Ingredient: 1Target: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6534
Core Entity Id: 10441
Source Entity Count: 1
Preferred Name: (+)-5,5'-dimethoxy-9-o-beta-d-glucopyranosylsecoisolariciresinol
Name En
Pubchem Id: 10438279
Smiles Canonical: COC1=CC(=CC(=C1O)OC)CC(CO)C(CC2=CC(=C(C(=C2)OC)O)OC)COC3C(C(C(C(O3)CO)O)O)O
Molecular Formula: C28H40O13
Molecular Weight: 584.6150
Inchikey: OTSJYDFFIUXMJK-MICJZVNGSA-N
Inchi: InChI=1S/C28H40O13/c1-36-18-7-14(8-19(37-2)23(18)31)5-16(11-29)17(6-15-9-20(38-3)24(32)21(10-15)39-4)13-40-28-27(35)26(34)25(33)22(12-30)41-28/h7-10,16-17,22,25-35H,5-6,11-13H2,1-4H3/t16-,17-,22-,25-,26+,27-,28-/m1/s1
Isomeric Smiles: COC1=CC(=CC(=C1O)OC)C[C@H](CO)[C@H](CC2=CC(=C(C(=C2)OC)O)OC)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id
Ob Score
Mol Logp: -0.0414
Num H Donors: 7
Num H Acceptors: 13
Num Rotatable Bonds: 14
Drug Likeness: 0.1560
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(+)-5,5'-Dimethoxy-9-O--beta-D-glucopyranosyl secoisolariciresinol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(+)-5,5'-dimethoxy-9-o-beta-d-glucopyranosylsecoisolariciresinol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(+)-5,5'-dimethoxy-9-o-beta-d-glucopyranosylsecoisolariciresinol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

CHEMBL1087036

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1087036

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-5,5'-Dimethoxy-9-O--beta-D-glucopyranosyl secoisolariciresinolCHEMBL1087036

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN011074

Npass

NPC5262

Tcmid

6230

Pub Chem

10438279

Etcm Ingredient

(+)-5,5'-Dimethoxy-9-O--beta-D-glucopyranosyl secoisolariciresinol

Itcmdb Generated

ITX-INGREDIENT-D6DE4637A430

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C28H40O13/c1-36-18-7-14(8-19(37-2)23(18)31)5-16(11-29)17(6-15-9-20(38-3)24(32)21(10-15)39-4)13-40-28-27(35)26(34)25(33)22(12-30)41-28/h7-10,16-17,22,25-35H,5-6,11-13H2,1-4H3/t16-,17-,22-,25-,26+,27-,28-/m1/s1

Mol Wt

584.6150000000005

Mol Log P

-0.0414000000000006

In Ch Ikey

OTSJYDFFIUXMJK-MICJZVNGSA-N

Num Hdonors

Drug Likeness

0.156

Num Hacceptors

Isomeric Smiles

COC1=CC(=CC(=C1O)OC)C[C@H](CO)[C@H](CC2=CC(=C(C(=C2)OC)O)OC)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

Canonical Smiles

COC1=CC(=CC(=C1O)OC)CC(CO)C(CC2=CC(=C(C(=C2)OC)O)OC)COC3C(C(C(C(O3)CO)O)O)O

Herb Alias Names

CHEMBL1087036

Molecular Weight

584.250

Molecular Formula

C28H40O13

Molecular Formula

C28H40O13

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.039

Quantitative Estimate Of Drug Likeness（Qed）

0.156