IngredientID 7084
(?)-5'-methoxyisolariciresinol-2alpha-o-beta-d-xylopy-ranoside
C26H34O11
Relationship Network
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Herb: 5Ingredient: 1Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7084
- Core Entity Id
- 11056
- Source Entity Count
- 1
- Preferred Name
- (?)-5'-methoxyisolariciresinol-2alpha-o-beta-d-xylopy-ranoside
- Name En
- Pubchem Id
- 11968741
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C=C23)O)OC)CO)COC4C(C(C(CO4)O)O)O
- Molecular Formula
- C26H34O11
- Molecular Weight
- 522.5470
- Inchikey
- QOKISIDHCPDXMC-OHYQCQFQSA-N
- Inchi
- InChI=1S/C26H34O11/c1-33-19-5-12-4-14(9-27)16(10-36-26-25(32)23(30)18(29)11-37-26)22(15(12)8-17(19)28)13-6-20(34-2)24(31)21(7-13)35-3/h5-8,14,16,18,22-23,25-32H,4,9-11H2,1-3H3/t14?,16-,18-,22?,23+,25-,26-/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)C2[C@@H](C(CC3=CC(=C(C=C23)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.4919
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(?)-5'-methoxyisolariciresinol-2alpha-o-beta-d-xylopy-ranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)-5'-methoxyisolariciresinol-2alpha-o-beta-d-xylopy-ranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011761
Tcmid
1397031554
Pub Chem
11968741
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H34O11/c1-33-19-5-12-4-14(9-27)16(10-36-26-25(32)23(30)18(29)11-37-26)22(15(12)8-17(19)28)13-6-20(34-2)24(31)21(7-13)35-3/h5-8,14,16,18,22-23,25-32H,4,9-11H2,1-3H3/t14?,16-,18-,22?,23+,25-,26-/m1/s1
Mol Wt
522.5470000000003
Mol Log P
0.4918999999999998
In Ch Ikey
QOKISIDHCPDXMC-OHYQCQFQSA-N
Num Hdonors
6
Drug Likeness
0.286
Num Hacceptors
11
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)C2[C@@H](C(CC3=CC(=C(C=C23)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C=C23)O)OC)CO)COC4C(C(C(CO4)O)O)O
Molecular Formula
C26H34O11
Num Rotatable Bonds
8