Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25268
- Core Entity Id
- 31279
- Source Entity Count
- 1
- Preferred Name
- (?)-lyoniresinol-3alpha-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 10031185
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)COC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C28H38O13
- Molecular Weight
- 582.5990
- Inchikey
- PQQRNPDHSJDAGV-UGJKOEBBSA-N
- Inchi
- InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15-,19-,20+,23-,25+,26-,28-/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.1386
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(?)-lyoniresinol-3alpha-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-lyoniresinol-3alpha-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-Lyoniresinol 9'-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Lyoniresinol 9'-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
143236-02-6
Role
alias
Source
HERB_v2
Preferred
No
Name
143236-02-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762007
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762007
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2332109
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2332109
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0144593
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0144593
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8818
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8818
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8466
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8466
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL23202638
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL23202638
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Lyoniresinol 9'-O-glucoside(2R,3R,4S,5S,6R)-2-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol143236-02-6AKOS040762007CHEMBL2332109CS-0144593FS-8818HY-N8466SCHEMBL23202638
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034027
Npass
NPC214326
Tcmid
13246
Pub Chem
10031185
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15-,19-,20+,23-,25+,26-,28-/m1/s1
Mol Wt
582.5990000000005
Mol Log P
-0.1386000000000003
In Ch Ikey
PQQRNPDHSJDAGV-UGJKOEBBSA-N
Num Hdonors
7
Drug Likeness
0.196
Num Hacceptors
13
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)COC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
(-)-Lyoniresinol 9'-O-glucoside143236-02-6(2R,3R,4S,5S,6R)-2-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triolCHEMBL2332109SCHEMBL23202638HY-N8466AKOS040762007FS-8818CS-0144593
Molecular Formula
C28H38O13
Num Rotatable Bonds
10