IngredientID 19371

Phillyrin

C21H24O6

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 1Herb: 12Ingredient: 1Reference: 3Target: 12Links: 28

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19371
Core Entity Id: 24712
Source Entity Count: 1
Preferred Name: Phillyrin
Name En
Pubchem Id: 101712
Smiles Canonical: COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OC
Molecular Formula: C21H24O6
Molecular Weight: 372.4170
Inchikey: CPJKKWDCUOOTEW-VUEDXXQZSA-N
Inchi: InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3/t14-,15-,20+,21+/m0/s1
Isomeric Smiles: COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)OC
Cas Id: 487-41-2
Ob Score: 36.3957
Mol Logp: 0.9663
Num H Donors: 1
Num H Acceptors: 11
Num Rotatable Bonds: 5
Drug Likeness: 0.3840
Polar Surface Area: 146.0000
Molecular Volume: 347.0000
Alogp: 0.0000

Names

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

Name

Acon1_001697

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Forsythin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(+)-Pinoresinol monomethyl ether O--beta-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(?)-pinoresinol monomethyl ethero-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(?)-pinoresinol monomethyl ethero-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

ACon1_001697

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Acon1_001697

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Acon1_001697

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Acon1_001697

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Forsythin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Forsythin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Forsythin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Phillyrin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Phillyrin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Phillyrin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

forsythin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

forsythin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

forsythol;forsythin;(?)-pinoresinol monomethyl ethero-β-d-glucopyranoside;phillyrin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

phillyrin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

连翘

Role

TCM_name

Source

TCMBank

Preferred

Name

Forsythia suspense

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-[4-[(3R,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R,4S,5S,6R)-2-[4-[(3R,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,4S,5S,6R)-2-[4-[3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

SymMap_v2

Preferred

Name

.BETA.-D-GLUCOPYRANOSIDE, 4-((1S,3AR,4R,6AR)-4-(3,4-DIMETHOXYPHENYL)TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1-YL)-2-METHOXYPHENYL

Role

alias

Source

itcmdb_public

Preferred

Name

.BETA.-D-GLUCOPYRANOSIDE, 4-((1S,3AR,4R,6AR)-4-(3,4-DIMETHOXYPHENYL)TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1-YL)-2-METHOXYPHENYL

Role

alias

Source

HERB_v2

Preferred

Name

2-[4-[3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

4-(4-(3,4-Dimethoxyphenyl)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)-2-methoxyphenyl, (1S-(1alpha,3aalpha,4beta,6aalpha))-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

4-(4-(3,4-Dimethoxyphenyl)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)-2-methoxyphenyl, (1S-(1alpha,3aalpha,4beta,6aalpha))-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

4-[(1S,3aR,4S,6aR)-1-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-4-yl]-2-methoxyphenol

Role

alias

Source

TCMBank

Preferred

Name

4-[4-(3,4-Dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl-beta-D-glucopyranoside

Role

alias

Source

SymMap_v2

Preferred

Name

95404-51-6

Role

alias

Source

HERB_v2

Preferred

Name

95404-51-6

Role

alias

Source

itcmdb_public

Preferred

Name

A827597

Role

alias

Source

TCMBank

Preferred

Name

AC1NSVIB

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS016034287

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS016034287

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS016034287

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040734036

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040734036

Role

alias

Source

HERB_v2

Preferred

Name

BRD-K15077846-001-01-2

Role

alias

Source

HERB_v2

Preferred

Name

BRD-K15077846-001-01-2

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID40197589

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID40197589

Role

alias

Source

itcmdb_public

Preferred

Name

MEGxp0_000528

Role

alias

Source

TCMBank

Preferred

Name

MEGxp0_000528

Role

alias

Source

itcmdb_public

Preferred

Name

MEGxp0_000528

Role

alias

Source

HERB_v2

Preferred

Name

NCGC00180234-01

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00180234-01

Role

alias

Source

HERB_v2

Preferred

Name

NCGC00180234-02!4-[(3S,3aR,6S,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00180234-02!4-[(3S,3aR,6S,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol

Role

alias

Source

HERB_v2

Preferred

Name

NS00097465

Role

alias

Source

HERB_v2

Preferred

Name

NS00097465

Role

alias

Source

itcmdb_public

Preferred

Name

PHILLYRIN

Role

alias

Source

TCMBank

Preferred

Name

PHILLYRIN [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

PHILLYRIN [MI]

Role

alias

Source

HERB_v2

Preferred

Name

PHILLYROSIDE, (+)-

Role

alias

Source

itcmdb_public

Preferred

Name

PHILLYROSIDE, (+)-

Role

alias

Source

HERB_v2

Preferred

Name

UNII-VE9P4964MG

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-VE9P4964MG

Role

alias

Source

HERB_v2

Preferred

Name

VE9P4964MG

Role

alias

Source

itcmdb_public

Preferred

Name

VE9P4964MG

Role

alias

Source

HERB_v2

Preferred

Name

phyllyrin

Role

alias

Source

HERB_v2

Preferred

Name

phyllyrin

Role

alias

Source

itcmdb_public

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Acon1_001697Forsythin(+)-Pinoresinol monomethyl ether O--beta-D-glucopyranoside(?)-pinoresinol monomethyl ethero-beta-d-glucopyranosideforsythol;forsythin;(?)-pinoresinol monomethyl ethero-β-d-glucopyranoside;phillyrin连翘Forsythia suspense(2S,3R,4S,5S,6R)-2-[4-[(3R,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[4-[3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.BETA.-D-GLUCOPYRANOSIDE, 4-((1S,3AR,4R,6AR)-4-(3,4-DIMETHOXYPHENYL)TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1-YL)-2-METHOXYPHENYL2-[4-[3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol4-(4-(3,4-Dimethoxyphenyl)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)-2-methoxyphenyl, (1S-(1alpha,3aalpha,4beta,6aalpha))-beta-D-glucopyranoside4-[(1S,3aR,4S,6aR)-1-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-4-yl]-2-methoxyphenol4-[4-(3,4-Dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl-beta-D-glucopyranoside95404-51-6A827597AC1NSVIBAKOS016034287AKOS040734036BRD-K15077846-001-01-2DTXSID40197589MEGxp0_000528NCGC00180234-01NCGC00180234-02!4-[(3S,3aR,6S,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenolNS00097465PHILLYRIN [MI]PHILLYROSIDE, (+)-UNII-VE9P4964MGVE9P4964MGphyllyrin2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

487-41-2

Herb

HBIN014566HBIN026696HBIN039544HBIN040028

Npass

NPC94324

Tcmid

171311740529370

Tcmsp

MOL003305MOL003306

Sym Map

SMIT01565SMIT05400SMIT05401SMIT19054

Tcm Id

11148111801693016987179924256242574324

Pub Chem

101712124708161217229155317381

Tcmbank

TCMBANKIN009203TCMBANKIN048273TCMBANKIN061502TCMBANKIN061504

Etcm Ingredient

(+)-Pinoresinol monomethyl ether O--beta-D-glucopyranosideforsythin

Itcmdb Generated

ITX-INGREDIENT-2676BB56FEFBITX-INGREDIENT-2D6AD6219F38ITX-INGREDIENT-2ECB85017867ITX-INGREDIENT-A56B64CE7138

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3/t14-,15-,20+,21+/m0/s1InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3/t15-,16-,21+,22+,23-,24+,25-,26+,27+/m0/s1InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3/t15-,16-,21-,22-,23+,24-,25-,26+,27-/m0/s1InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3/t15?,16?,21-,22-,23+,24-,25?,26?,27-/m1/s1

Mol Wt

372.4170000000001534.5580000000001

Cas Id

487-41-2

Smiles

COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OCCOC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC[C@]12([H])[C@]([H])([C@]([H])(c3c([H])c(OC([H])([H])[H])c(O[C@]4([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])O[H])O4)c([H])c3[H])OC1([H])[H])C([H])([H])O[C@]2([H])c5c([H]) c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c5[H]c1([H])c([H])c([C@@]2([H])[C@]([H])(C([H])([H])O[C@@]3([H])c4c([H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c4[H])[C@@]3([H])C([H])([H])O2)c([H])c(OC([H])([H])[H])c1O[C@@]([H])([C@]([H])(O[H])[C@@]([ H])(O[H])[C@]([H])(O[H])[C@@]5([H])C([H])([H])O[H])O5

37 Flag

C Count

Mol Log P

0.96629999999999943.493200000000003

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

CPJKKWDCUOOTEW-VUEDXXQZSA-NKFFCKOBAHMGTMW-BNQQZAEZSA-NKFFCKOBAHMGTMW-LGQRSHAYSA-NKFFCKOBAHMGTMW-NHZARGOASA-N

Ob Score

36.3956935885.1177235585.11772485.118

Suppress

Tcm Name

连翘

Mol2 Path

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

Reference

2660152144155500

Num Hdonors

Tcm Name En

Forsythia suspense

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Num H Donors

Drug Likeness

0.3840.867

Num Hacceptors

116

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

Isomeric Smiles

COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)OCCOC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)OCCOC1=C(C=C(C=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)OC)OCCOC1=C(C=C(C=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)OC

Molecule Weight

372.45534.61

Num H Acceptors

Canonical Smiles

COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OCCOC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC

Herb Alias Names

95404-51-6MEGxp0_000528AKOS040734036NCGC00180234-01NS00097465BRD-K15077846-001-01-2NCGC00180234-02!4-[(3S,3aR,6S,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol

Molecular Weight

534.210

Molecular Volume

347352

Molecular Weight

534.55534.6 g/mol535

Molecule Formula

C27H34O11

Molecular Formula

C27H34O11

Molecular Formula

C27H34O11

Molecular Formula

C21H24O6C27H34O11

Num Rotatable Bonds

Link Ingredient Id

1565.0

Num Rotatable Bonds

Molecular Polar Surface Area

146

Fda Maximum Daily Dose (Fdamdd)

0.0300.041

Quantitative Estimate Of Drug Likeness（Qed）

0.384