IngredientID 2736

Mulberroside a

C26H32O14

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Herb: 4Ingredient: 1Target: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2736
Core Entity Id: 6228
Source Entity Count: 1
Preferred Name: Mulberroside a
Name En
Pubchem Id: 131751187
Smiles Canonical: C1=CC(=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)O)C=CC3=CC(=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O
Molecular Formula: C26H32O14
Molecular Weight: 568.5280
Inchikey: HPSWAEGGWLOOKT-GSNCJTLYSA-N
Inchi: InChI=1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1+/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1
Isomeric Smiles: C1=CC(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)/C=C/C3=CC(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Cas Id: 102841-42-9
Ob Score: 13.3389
Mol Logp: -2.3744
Num H Donors: 10
Num H Acceptors: 14
Num Rotatable Bonds: 8
Drug Likeness: 0.1500
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-[3-Hydroxy-5-[(E)-2-[2-Hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Phenyl]Vinyl]Phenoxy]-6-Methylol-Tetrahydropyran-3,4,5-Triol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cis-Mulberroside A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Mulberroside A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[(E)-2-[2-Hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Phenyl]Vinyl]Phenoxy]-6-Methylol-Tetrahydropyran-3,4,5-Triol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]vinyl]phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]vinyl]phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(2s,3r,4s,5s,6r)-2-[3-hydroxy-5-[(e)-2-[2-hydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]vinyl]phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(2s,3r,4s,5s,6r)-2-[3-hydroxy-5-[(e)-2-[2-hydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]vinyl]phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cis-Mulberroside A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cis-mulberroside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cis-mulberroside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Mulberroside A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Mulberroside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Mulberroside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Mulberroside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

cis-mulberroside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

cis-mulberroside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

味精百合

Role

TCM_name

Source

TCMBank

Preferred

Name

WEI JING BAI HE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Schoenocoulon officinale

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-(3-Hydroxy-4-((E)-3-hydroxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)styryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,4S,5S,6R)-2-(3-Hydroxy-4-((E)-3-hydroxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)styryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R,4S,5S,6R)-2-(3-Hydroxy-4-((Z)-3-hydroxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)styryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R,4S,5S,6R)-2-(3-Hydroxy-4-((Z)-3-hydroxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)styryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,4S,5S,6R)-2-[3-hydroxy-4-[(E)-2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,4S,5S,6R)-2-[3-hydroxy-4-[(E)-2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R,4S,5S,6R)-2-[3-hydroxy-4-[(Z)-2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,4S,5S,6R)-2-[3-hydroxy-4-[(Z)-2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-[2-hydroxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

.BETA.-D-GLUCOPYRANOSIDE, 3-((1E)-2-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2-HYDROXYPHENYL)ETHENYL)-5-HYDROXYPHENYL

Role

alias

Source

itcmdb_public

Preferred

Name

.BETA.-D-GLUCOPYRANOSIDE, 3-((1E)-2-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2-HYDROXYPHENYL)ETHENYL)-5-HYDROXYPHENYL

Role

alias

Source

HERB_v2

Preferred

Name

102841-42-9

Role

alias

Source

TCMBank

Preferred

Name

102841-42-9

Role

alias

Source

HERB_v2

Preferred

Name

102841-42-9

Role

alias

Source

itcmdb_public

Preferred

Name

166734-06-1

Role

alias

Source

itcmdb_public

Preferred

Name

166734-06-1

Role

alias

Source

HERB_v2

Preferred

Name

3-((1E)-2-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2-HYDROXYPHENYL)ETHENYL)-5-HYDROXYPHENYL .BETA.-D-GLUCOPYRANOSIDE

Role

alias

Source

HERB_v2

Preferred

Name

3-((1E)-2-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2-HYDROXYPHENYL)ETHENYL)-5-HYDROXYPHENYL .BETA.-D-GLUCOPYRANOSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040760074

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040760074

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID401316062

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID401316062

Role

alias

Source

itcmdb_public

Preferred

Name

FS-8144

Role

alias

Source

itcmdb_public

Preferred

Name

FS-8144

Role

alias

Source

HERB_v2

Preferred

Name

HY-N0619A

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N0619A

Role

alias

Source

HERB_v2

Preferred

Name

Mulberroside A

Role

alias

Source

HERB_v2

Preferred

Name

MulberrosideA

Role

alias

Source

itcmdb_public

Preferred

Name

N1520

Role

alias

Source

itcmdb_public

Preferred

Name

N1520

Role

alias

Source

HERB_v2

Preferred

Name

OJU5SVA08B

Role

alias

Source

itcmdb_public

Preferred

Name

OJU5SVA08B

Role

alias

Source

HERB_v2

Preferred

Name

UNII-OJU5SVA08B

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-OJU5SVA08B

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranoside 3-[(1Z)-2-[4-(beta-D-glucopyranosyloxy)-2-hydroxyphenyl]ethenyl]-5-hydroxyphenyl

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranoside 3-[(1Z)-2-[4-(beta-D-glucopyranosyloxy)-2-hydroxyphenyl]ethenyl]-5-hydroxyphenyl

Role

alias

Source

itcmdb_public

Preferred

Name

cis -mulberroside a

Role

alias

Source

TCMBank

Preferred

Name

starbld0001036

Role

alias

Source

HERB_v2

Preferred

Name

starbld0001036

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(2S,3R,4S,5S,6R)-2-[3-Hydroxy-5-[(E)-2-[2-Hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Phenyl]Vinyl]Phenoxy]-6-Methylol-Tetrahydropyran-3,4,5-TriolCis-Mulberroside A味精百合WEI JING BAI HESchoenocoulon officinale(2S,3R,4S,5S,6R)-2-(3-Hydroxy-4-((E)-3-hydroxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)styryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-(3-Hydroxy-4-((Z)-3-hydroxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)styryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-[3-hydroxy-4-[(E)-2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[3-hydroxy-4-[(Z)-2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-[2-hydroxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol.BETA.-D-GLUCOPYRANOSIDE, 3-((1E)-2-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2-HYDROXYPHENYL)ETHENYL)-5-HYDROXYPHENYL102841-42-9166734-06-13-((1E)-2-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2-HYDROXYPHENYL)ETHENYL)-5-HYDROXYPHENYL .BETA.-D-GLUCOPYRANOSIDEAKOS040760074DTXSID401316062FS-8144HY-N0619AMulberrosideAN1520OJU5SVA08BUNII-OJU5SVA08Bbeta-D-Glucopyranoside 3-[(1Z)-2-[4-(beta-D-glucopyranosyloxy)-2-hydroxyphenyl]ethenyl]-5-hydroxyphenylcis -mulberroside astarbld0001036

Cross References

Trusted external identifiers retained for this final record.

Cas

102841-42-9166734-06-1

Herb

HBIN006654HBIN020892HBIN035919

Npass

NPC8497

Tcmid

1505038341

Tcmsp

MOL012687MOL012733

Sym Map

SMIT13423SMIT13466SMIT25526

Tcm Id

212305628

Pub Chem

13175118746240058644348475183056

Tcmbank

TCMBANKIN020116TCMBANKIN027600TCMBANKIN045754

Etcm Ingredient

(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]vinyl]phenoxy]-6-methylol-tetrahydropyran-3,4,5-triolcis-mulberroside A

Itcmdb Generated

ITX-INGREDIENT-02B4D4B764EFITX-INGREDIENT-F37E65C47DF0ITX-INGREDIENT-F887BE7DA0C7

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredientsOther ingredients

In Ch I

InChI=1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1+/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1InChI=1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1-/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1

Mol Wt

568.5280000000005

Cas Id

102841-42-9

Smiles

C1=CC(=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)O)C=CC3=CC(=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O

Mol Log P

-2.374399999999999

Version

v1,v2v2

In Ch Ikey

HPSWAEGGWLOOKT-GSNCJTLYSA-NHPSWAEGGWLOOKT-VUNDNAJOSA-N

Ob Score

13.33889913.3388994913.339

Suppress

Tcm Name

味精百合

Tcm Name2

WEI JING BAI HE

Mol2 Path

/TCM_database/2007_3d_all/15058.mol2

Reference

2513, 4210

Num Hdonors

Tcm Name En

Schoenocoulon officinale

Drug Likeness

0.15

Num Hacceptors

Isomeric Smiles

C1=CC(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)/C=C/C3=CC(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC1=CC(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)/C=C\C3=CC(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

Molecule Weight

568.58

Canonical Smiles

C1=CC(=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)O)C=CC3=CC(=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O

Herb Alias Names

Mulberroside A102841-42-9OJU5SVA08B(2S,3R,4S,5S,6R)-2-[3-hydroxy-4-[(E)-2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triolUNII-OJU5SVA08BN1520(2S,3R,4S,5S,6R)-2-(3-Hydroxy-4-((E)-3-hydroxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)styryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol.BETA.-D-GLUCOPYRANOSIDE, 3-((1E)-2-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2-HYDROXYPHENYL)ETHENYL)-5-HYDROXYPHENYL3-((1E)-2-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2-HYDROXYPHENYL)ETHENYL)-5-HYDROXYPHENYL .BETA.-D-GLUCOPYRANOSIDEMulberrosideA

Molecular Weight

568.180

Molecular Weight

568.5 g/mol568.52

Molecular Formula

C26H32O14

Molecular Formula

C26H32O14

Molecular Formula

C26H32O14

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.0030.010

Quantitative Estimate Of Drug Likeness（Qed）

0.150