ITCMDBv1
IngredientID 24214

(?)-lariciresinol-4'-o-beta-d-glucopyranosyl-(1→3)-beta-d-glucopyranoside

C32H44O16

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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
24214
Core Entity Id
30101
Source Entity Count
1
Preferred Name
(?)-lariciresinol-4'-o-beta-d-glucopyranosyl-(1→3)-beta-d-glucopyranoside
Name En
Pubchem Id
10996038
Smiles Canonical
COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)OC)O
Molecular Formula
C32H44O16
Molecular Weight
684.6880
Inchikey
LYEHWBPZIXGVRD-CCBNDOSYSA-N
Inchi
InChI=1S/C32H44O16/c1-42-20-8-14(3-5-18(20)36)7-16-13-44-29(17(16)10-33)15-4-6-19(21(9-15)43-2)45-32-28(41)30(25(38)23(12-35)47-32)48-31-27(40)26(39)24(37)22(11-34)46-31/h3-6,8-9,16-17,22-41H,7,10-13H2,1-2H3/t16-,17-,22+,23+,24+,25+,26-,27+,28+,29+,30-,31-,32+/m0/s1
Isomeric Smiles
COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)OC)O
Cas Id
Ob Score
Mol Logp
-2.0490
Num H Donors
9
Num H Acceptors
16
Num Rotatable Bonds
12
Drug Likeness
0.1170
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(?)-lariciresinol-4'-o-beta-d-glucopyranosyl-(1→3)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-lariciresinol-4'-o-beta-d-glucopyranosyl-(1→3)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
AKOS040763455
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763455
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

AKOS040763455

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN032680
Tcmid
12519
Pub Chem
10996038

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C32H44O16/c1-42-20-8-14(3-5-18(20)36)7-16-13-44-29(17(16)10-33)15-4-6-19(21(9-15)43-2)45-32-28(41)30(25(38)23(12-35)47-32)48-31-27(40)26(39)24(37)22(11-34)46-31/h3-6,8-9,16-17,22-41H,7,10-13H2,1-2H3/t16-,17-,22+,23+,24+,25+,26-,27+,28+,29+,30-,31-,32+/m0/s1
Mol Wt
684.6880000000006
Mol Log P
-2.048999999999997
In Ch Ikey
LYEHWBPZIXGVRD-CCBNDOSYSA-N
Num Hdonors
9
Drug Likeness
0.117
Num Hacceptors
16
Isomeric Smiles
COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)OC)O
Canonical Smiles
COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)OC)O
Herb Alias Names
AKOS040763455
Molecular Formula
C32H44O16
Num Rotatable Bonds
12