IngredientID 39561

(+)-1-hydroxypinoresinol-4',4''-di-o-beta-d-glucopyranoside

C32H42O17

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Herb: 2Ingredient: 1Target: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 39561
Core Entity Id: 74700
Source Entity Count: 1
Preferred Name: (+)-1-hydroxypinoresinol-4',4''-di-o-beta-d-glucopyranoside
Name En
Pubchem Id: 5318327
Smiles Canonical: COC1=C(C=CC(=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC6C(C(C(C(O6)CO)O)O)O
Molecular Formula: C32H42O17
Molecular Weight: 698.6710
Inchikey: COHZMNDRCLPQIO-KALTUBLKSA-N
Inchi: InChI=1S/C32H42O17/c1-42-18-7-13(3-5-16(18)46-30-26(39)24(37)22(35)20(9-33)48-30)28-15-11-44-29(32(15,41)12-45-28)14-4-6-17(19(8-14)43-2)47-31-27(40)25(38)23(36)21(10-34)49-31/h3-8,15,20-31,33-41H,9-12H2,1-2H3/t15?,20-,21-,22-,23-,24+,25+,26-,27-,28?,29?,30-,31-,32?/m1/s1
Isomeric Smiles: COC1=C(C=CC(=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Cas Id
Ob Score
Mol Logp: -2.7487
Num H Donors: 9
Num H Acceptors: 17
Num Rotatable Bonds: 10
Drug Likeness: 0.1220
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(+)-1-Hydroxypinoresinol-4',4''-Di-O-Beta-D-Glucopyranoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(+)-1-Hydroxypinoresinol-4',4''-di-O-beta-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(+)-1-hydroxypinoresinol-4',4''-di-o-beta-d-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-1-hydroxypinoresinol-4',4''-di-o-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(+)-1-hydroxypinoresinol-4',4''-di-o-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(+)-1-hydroxypinoresinol-4',4''-di-o-β-d-glu-copyranoside

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-1-hydroxypinoresinol-4',4''-di-o-β-d-glu-copyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN002660

Tcmid

1065231265

Sym Map

SMIT15901SMIT19611

Pub Chem

5318327

Tcmbank

TCMBANKIN047569

Etcm Ingredient

(+)-1-Hydroxypinoresinol-4',4''-di-O-beta-D-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-EA77908F83B6ITX-INGREDIENT-F92FD746FE1B

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C32H42O17/c1-42-18-7-13(3-5-16(18)46-30-26(39)24(37)22(35)20(9-33)48-30)28-15-11-44-29(32(15,41)12-45-28)14-4-6-17(19(8-14)43-2)47-31-27(40)25(38)23(36)21(10-34)49-31/h3-8,15,20-31,33-41H,9-12H2,1-2H3/t15?,20-,21-,22-,23-,24+,25+,26-,27-,28?,29?,30-,31-,32?/m1/s1

Mol Wt

698.6710000000004

Smiles

COC1=C(C=CC(=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC6C(C(C(C(O6)CO)O)O)O

Mol Log P

-2.748699999999995

Version

In Ch Ikey

COHZMNDRCLPQIO-KALTUBLKSA-N

Suppress

Mol2 Path

/TCM_database/2003_3d_all/4161.mol2

Reference

Num Hdonors

Drug Likeness

0.122

Num Hacceptors

Isomeric Smiles

COC1=C(C=CC(=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

Canonical Smiles

COC1=C(C=CC(=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC6C(C(C(C(O6)CO)O)O)O

Molecular Weight

698.240

Molecular Formula

C32H42O17

Molecular Formula

C32H42O17

Molecular Formula

C32H42O17

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.007

Quantitative Estimate Of Drug Likeness（Qed）

0.122