IngredientID 25704

Matairesinoside

C26H32O11

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Herb: 7Ingredient: 1Target: 2Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25704
Core Entity Id: 31766
Source Entity Count: 1
Preferred Name: Matairesinoside
Name En
Pubchem Id: 486612
Smiles Canonical: COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O
Molecular Formula: C26H32O11
Molecular Weight: 520.5310
Inchikey: AAGCATAPYOEULE-LHHMAMHXSA-N
Inchi: InChI=1S/C26H32O11/c1-33-19-9-13(3-5-17(19)28)7-15-12-35-25(32)16(15)8-14-4-6-18(20(10-14)34-2)36-26-24(31)23(30)22(29)21(11-27)37-26/h3-6,9-10,15-16,21-24,26-31H,7-8,11-12H2,1-2H3/t15-,16+,21+,22+,23-,24+,26+/m0/s1
Isomeric Smiles: COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O
Cas Id: 23202-85-9
Ob Score: 24.8780
Mol Logp: 0.1625
Num H Donors: 5
Num H Acceptors: 11
Num Rotatable Bonds: 9
Drug Likeness: 0.2860
Polar Surface Area: 164.0000
Molecular Volume: 338.0000
Alogp: 2.0000

Names

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

Name

Matairesinoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Matairesinoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Matairesinoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Matairesinoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Matairesinoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(-)-Matairesinoside

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-Matairesinoside

Role

alias

Source

HERB_v2

Preferred

Name

(3R,4R)-4-(4-hydroxy-3-methoxy-benzyl)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzyl]tetrahydrofuran-2-one

Role

alias

Source

TCMBank

Preferred

Name

(3R,4R)-4-[(4-hydroxy-3-methoxy-phenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl]tetrahydrofuran-2-one

Role

alias

Source

TCMBank

Preferred

Name

(3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one

Role

alias

Source

TCMBank

Preferred

Name

(3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one

Role

alias

Source

HERB_v2

Preferred

Name

(3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]methyl]-2-tetrahydrofuranone

Role

alias

Source

TCMBank

Preferred

Name

(3R,4S)-3-[[4-(beta-D-Glucopyranosyloxy)-3-methoxyphenyl]methyl]-4,5-dihydro-4-[(4-hydroxy-3-methoxyphenyl)methyl]furan-2(3H)-one

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,4S)-3-[[4-(beta-D-Glucopyranosyloxy)-3-methoxyphenyl]methyl]-4,5-dihydro-4-[(4-hydroxy-3-methoxyphenyl)methyl]furan-2(3H)-one

Role

alias

Source

HERB_v2

Preferred

Name

2(3H)-Furanone, 3-((4-(b-D-glucopyranosyloxy)-3-methoxyphenyl)methyl)dihydro-4-((4-hydroxy-3-methoxyphenyl)methyl)-, (3R,4R)-

Role

alias

Source

itcmdb_public

Preferred

Name

2(3H)-Furanone, 3-((4-(b-D-glucopyranosyloxy)-3-methoxyphenyl)methyl)dihydro-4-((4-hydroxy-3-methoxyphenyl)methyl)-, (3R,4R)-

Role

alias

Source

HERB_v2

Preferred

Name

2(3H)-Furanone, 3-[[4-(b-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-4-[(4-hydroxy-3-methoxyphenyl)methyl]-, (3R,4R)-

Role

alias

Source

TCMBank

Preferred

Name

23202-85-9

Role

alias

Source

itcmdb_public

Preferred

Name

23202-85-9

Role

alias

Source

TCMBank

Preferred

Name

23202-85-9

Role

alias

Source

HERB_v2

Preferred

Name

AIDS109046

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL459834

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL459834

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL520065

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL4359082

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL4359082

Role

alias

Source

HERB_v2

Preferred

Name

STYRAXLIGNOLIDE E

Role

alias

Source

TCMBank

Preferred

Name

XRE59W9FDD

Role

alias

Source

HERB_v2

Preferred

Name

XRE59W9FDD

Role

alias

Source

itcmdb_public

Preferred

Name

matairesinoside

Role

alias

Source

TCMBank

Preferred

Name

Styraxlignolide e

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

styraxlignolide E

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

styraxlignolide e

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3S,4S)-4-((4-hydroxy-3-methoxyphenyl)methyl)-3-((3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl)oxolan-2-one

Role

alias

Source

HERB_v2

Preferred

Name

(3S,4S)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

823214-05-7

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

(-)-Matairesinoside(3R,4R)-4-(4-hydroxy-3-methoxy-benzyl)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzyl]tetrahydrofuran-2-one(3R,4R)-4-[(4-hydroxy-3-methoxy-phenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl]tetrahydrofuran-2-one(3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one(3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]methyl]-2-tetrahydrofuranone(3R,4S)-3-[[4-(beta-D-Glucopyranosyloxy)-3-methoxyphenyl]methyl]-4,5-dihydro-4-[(4-hydroxy-3-methoxyphenyl)methyl]furan-2(3H)-one2(3H)-Furanone, 3-((4-(b-D-glucopyranosyloxy)-3-methoxyphenyl)methyl)dihydro-4-((4-hydroxy-3-methoxyphenyl)methyl)-, (3R,4R)-2(3H)-Furanone, 3-[[4-(b-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-4-[(4-hydroxy-3-methoxyphenyl)methyl]-, (3R,4R)-23202-85-9AIDS109046CHEMBL459834CHEMBL520065SCHEMBL4359082STYRAXLIGNOLIDE EXRE59W9FDD(3S,4S)-4-((4-hydroxy-3-methoxyphenyl)methyl)-3-((3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl)oxolan-2-one(3S,4S)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one823214-05-7

Cross References

Trusted external identifiers retained for this final record.

Cas

23202-85-9

Herb

HBIN034546HBIN045024

Npass

NPC299706NPC61604

Tcmid

1358820410

Tcmsp

MOL000536

Sym Map

SMIT03109SMIT16439

Pub Chem

48661211432381

Tcmbank

TCMBANKIN040348TCMBANKIN041776

Etcm Ingredient

Matairesinosidestyraxlignolide E

Itcmdb Generated

ITX-INGREDIENT-4653F8DB9A7DITX-INGREDIENT-0CEDC321972F

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C26H32O11/c1-33-19-9-13(3-5-17(19)28)7-15-12-35-25(32)16(15)8-14-4-6-18(20(10-14)34-2)36-26-24(31)23(30)22(29)21(11-27)37-26/h3-6,9-10,15-16,21-24,26-31H,7-8,11-12H2,1-2H3/t15-,16+,21+,22+,23-,24+,26+/m0/s1

Mol Wt

520.5310000000002

Cas Id

23202-85-9

Smiles

COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O

37 Flag

C Count

Mol Log P

0.1624999999999991

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

AAGCATAPYOEULE-LHHMAMHXSA-N

Ob Score

24.87824.8782598724.87826

Suppress

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/连翘/structure/matairesinoside.mol2

Reference

Num Hdonors

Num H Donors

Drug Likeness

0.286

Num Hacceptors

Isomeric Smiles

COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O

Molecule Weight

520.58

Num H Acceptors

Canonical Smiles

COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O

Herb Alias Names

23202-85-9(3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one(3R,4S)-3-[[4-(beta-D-Glucopyranosyloxy)-3-methoxyphenyl]methyl]-4,5-dihydro-4-[(4-hydroxy-3-methoxyphenyl)methyl]furan-2(3H)-one2(3H)-Furanone, 3-((4-(b-D-glucopyranosyloxy)-3-methoxyphenyl)methyl)dihydro-4-((4-hydroxy-3-methoxyphenyl)methyl)-, (3R,4R)-2(3H)-Furanone, 3-[[4-(b-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-4-[(4-hydroxy-3-methoxyphenyl)methyl]-, (3R,4R)-(-)-MatairesinosideXRE59W9FDDCHEMBL459834SCHEMBL4359082

Molecular Weight

520.190

Molecular Volume

338

Molecular Weight

520.53

Molecular Formula

C26H32O11

Molecular Formula

C26H32O11

Molecular Formula

C26H32O11

Num Rotatable Bonds

Link Ingredient Id

3109.0

Num Rotatable Bonds

Molecular Polar Surface Area

164

Fda Maximum Daily Dose (Fdamdd)

0.057

Quantitative Estimate Of Drug Likeness（Qed）

0.286