IngredientID 2742
(2s,3r,4s,5s,6r)-2-[4-[(1s,3as,4r,6ar)-3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1h-furo[4,3-c]furan-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
C26H32O12
Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2742
- Core Entity Id
- 6235
- Source Entity Count
- 1
- Preferred Name
- (2s,3r,4s,5s,6r)-2-[4-[(1s,3as,4r,6ar)-3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1h-furo[4,3-c]furan-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
- Name En
- Pubchem Id
- 21591950
- Smiles Canonical
- COC1=C(C=CC(=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)O)OC)OC5C(C(C(C(O5)CO)O)O)O
- Molecular Formula
- C26H32O12
- Molecular Weight
- 536.5300
- Inchikey
- GQLQVPZSTWXDBQ-ZOKOZUFBSA-N
- Inchi
- InChI=1S/C26H32O12/c1-33-17-8-13(3-5-15(17)28)24-26(32)11-36-23(14(26)10-35-24)12-4-6-16(18(7-12)34-2)37-25-22(31)21(30)20(29)19(9-27)38-25/h3-8,14,19-25,27-32H,9-11H2,1-2H3/t14-,19-,20-,21+,22-,23-,24-,25-,26-/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
- Cas Id
- Ob Score
- 28.9548
- Mol Logp
- -0.2218
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S,3R,4S,5S,6R)-2-[4-[(1S,3As,4R,6Ar)-3A-Hydroxy-4-(4-Hydroxy-3-Methoxyphenyl)-3,4,6,6A-Tetrahydro-1H-Furo[4,3-C]Furan-1-Yl]-2-Methoxyphenoxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3R,4S,5S,6R)-2-[4-[(1S,3aS,4R,6aR)-3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[4,3-c]furan-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S,3R,4S,5S,6R)-2-[4-[(1S,3aS,4R,6aR)-3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[4,3-c]furan-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3r,4s,5s,6r)-2-[4-[(1s,3as,4r,6ar)-3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1h-furo[4,3-c]furan-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,3r,4s,5s,6r)-2-[4-[(1s,3as,4r,6ar)-3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1h-furo[4,3-c]furan-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cucurbitoside A, 4330(+)-1-Hydroxypinoresinol-4'-O-Β-D-Glucopyranoside, 10654(+)-1-Hydroxypinoresinol-4''-O-Β-D-Glucopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
cucurbitoside a, 4330(+)-1-hydroxypinoresinol-4'-o-β-d-glucopyranoside, 10654(+)-1-hydroxypinoresinol-4''-o-β-d-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-1-hydroxypinoresinol-4'-o-β-d-glucopyra noside
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-1hydroxypinoresinol-4'-obeta-d-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[4-[(1S,3aS,4R,6aR)-3a-hydroxy-4-(4-hydroxy-3-methoxy-phenyl)-3,4,6,6a-tetrahydro-1H-furo[4,3-c]furan-1-yl]-2-methoxy-phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[4-[(1S,3aS,4R,6aR)-3a-hydroxy-4-(4-hydroxy-3-methoxy-phenyl)-3,4,6,6a-tetrahydro-1H-furo[4,3-c]furan-1-yl]-2-methoxy-phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[4-[(1S,3aS,4R,6aR)-3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[4,3-c]furan-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[4-[3a-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
102582-69-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
102582-69-4
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Hydroxypinoresinol 4'-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxypinoresinol 4'-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxypinoresinol-4'-O-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxypinoresinol-4'-O-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSWPR
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040736437
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040736437
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:189506
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:189506
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL479730
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL479730
Role
alias
Source
itcmdb_public
Preferred
No
Name
Compound NP-009383
Role
alias
Source
itcmdb_public
Preferred
No
Name
Compound NP-009383
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801347639
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801347639
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8431
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8431
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Cucurbitoside A, 4330(+)-1-Hydroxypinoresinol-4'-O-Β-D-Glucopyranoside, 10654(+)-1-Hydroxypinoresinol-4''-O-Β-D-Glucopyranoside(+)-1-hydroxypinoresinol-4'-o-β-d-glucopyra noside(+)-1hydroxypinoresinol-4'-obeta-d-glucopyranoside(2S,3R,4S,5S,6R)-2-[4-[(1S,3aS,4R,6aR)-3a-hydroxy-4-(4-hydroxy-3-methoxy-phenyl)-3,4,6,6a-tetrahydro-1H-furo[4,3-c]furan-1-yl]-2-methoxy-phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[4-[(1S,3aS,4R,6aR)-3a-hydroxy-4-(4-hydroxy-3-methoxy-phenyl)-3,4,6,6a-tetrahydro-1H-furo[4,3-c]furan-1-yl]-2-methoxy-phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-[4-[(1S,3aS,4R,6aR)-3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[4,3-c]furan-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[4-[3a-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol102582-69-48-Hydroxypinoresinol 4'-glucoside8-hydroxypinoresinol-4'-O-beta-D-glucopyranosideAC1NSWPRAKOS040736437CHEBI:189506CHEMBL479730Compound NP-009383DTXSID801347639FS-8431
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002661HBIN006660HBIN021870
Npass
NPC112861
Tcmid
106531065431266
Tcmsp
MOL009004
Sym Map
SMIT10200SMIT15902SMIT15903SMIT19262
Pub Chem
21591950
Tcmbank
TCMBANKIN027905TCMBANKIN061609TCMBANKIN028476
Etcm Ingredient
(2S,3R,4S,5S,6R)-2-[4-[(1S,3aS,4R,6aR)-3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[4,3-c]furan-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Itcmdb Generated
ITX-INGREDIENT-9DDADC056713ITX-INGREDIENT-782F9876316D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C26H32O12/c1-33-17-8-13(3-5-15(17)28)24-26(32)11-36-23(14(26)10-35-24)12-4-6-16(18(7-12)34-2)37-25-22(31)21(30)20(29)19(9-27)38-25/h3-8,14,19-25,27-32H,9-11H2,1-2H3/t14-,19-,20-,21+,22-,23-,24-,25-,26-/m1/s1
Mol Wt
536.5300000000003
Smiles
COC1=C(C=CC(=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)O)OC)OC5C(C(C(C(O5)CO)O)O)O
Mol Log P
-0.2218000000000001
Version
v1,v2
In Ch Ikey
GQLQVPZSTWXDBQ-ZOKOZUFBSA-N
Ob Score
28.95476228.9547620328.955
Suppress
0
Tcm Name
杜仲
Tcm Name2
DU ZHONG
Mol2 Path
/TCM_database/2003_3d_all/4163.mol2
Reference
2
Num Hdonors
6
Tcm Name En
Eucommia
Drug Likeness
0.275
Num Hacceptors
12
Isomeric Smiles
COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Molecule Weight
536.58
Canonical Smiles
COC1=C(C=CC(=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)O)OC)OC5C(C(C(C(O5)CO)O)O)O
Herb Alias Names
8-Hydroxypinoresinol 4'-glucoside102582-69-48-hydroxypinoresinol-4'-O-beta-D-glucopyranoside(2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triolCompound NP-009383CHEMBL479730CHEBI:189506DTXSID801347639AKOS040736437FS-8431
Molecular Weight
536.190
Molecular Weight
536.58
Molecule Formula
C26H32O12
Molecular Formula
C26H32O12
Molecular Formula
C26H32O12
Molecular Formula
C26H32O12
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.035
Quantitative Estimate Of Drug Likeness（Qed）
0.275