IngredientID 29009

Palustroside

C27H30O15

Relationship Network

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29009
Core Entity Id: 35430
Source Entity Count: 1
Preferred Name: Palustroside
Name En
Pubchem Id: 25080032
Smiles Canonical: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)O)O
Molecular Formula: C27H30O15
Molecular Weight: 594.5220
Inchikey: IXWDYBPIGZKUPJ-QEDMMBCRSA-N
Inchi: InChI=1S/C27H30O15/c1-37-16-3-2-10(4-12(16)28)17-7-14(30)20-13(29)5-11(6-18(20)41-17)40-27-25(36)23(34)22(33)19(42-27)9-39-26-24(35)21(32)15(31)8-38-26/h2-7,15,19,21-29,31-36H,8-9H2,1H3/t15-,19+,21-,22+,23-,24+,25+,26-,27+/m0/s1
Isomeric Smiles: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)COC5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -1.4782
Num H Donors: 8
Num H Acceptors: 15
Num Rotatable Bonds: 7
Drug Likeness: 0.1560
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Palustroside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Palustroside?

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Palustroside‡

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Palustroside‡

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

蓬子菜

Role

TCM_name

Source

TCMBank

Preferred

Name

蓬子菜;喇叭茶

Role

TCM_name

Source

TCMBank

Preferred

Name

PENG ZI CAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

PENG ZI CAI;LA BA CHA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Yel low Bedstraw ;Crystal Tea

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Yellow Bedstraw

Role

TCM_name_en

Source

TCMBank

Preferred

Name

26931-72-6

Role

alias

Source

HERB_v2

Preferred

Name

26931-72-6

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 7-((6-O-alpha-L-arabinopyranosyl-beta-D glucopyranosyl)oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 7-((6-O-alpha-L-arabinopyranosyl-beta-D glucopyranosyl)oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-pentopyranosylhexopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-pentopyranosylhexopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID10949714

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID10949714

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Palustroside?Palustroside‡蓬子菜蓬子菜;喇叭茶PENG ZI CAIPENG ZI CAI;LA BA CHAYel low Bedstraw ;Crystal TeaYellow Bedstraw26931-72-64H-1-Benzopyran-4-one, 7-((6-O-alpha-L-arabinopyranosyl-beta-D glucopyranosyl)oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-pentopyranosylhexopyranosideDTXSID10949714

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN038719HBIN038720

Tcmid

1656616567

Pub Chem

250800325481245

Tcmbank

TCMBANKIN009450TCMBANKIN056872TCMBANKIN061493

Etcm Ingredient

PalustrosidePalustroside‡

Itcmdb Generated

ITX-INGREDIENT-109C711A26B2ITX-INGREDIENT-90755258CDE1ITX-INGREDIENT-C472B44A0B26ITX-INGREDIENT-E485159347C2

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C27H30O15/c1-37-16-3-2-10(4-12(16)28)17-7-14(30)20-13(29)5-11(6-18(20)41-17)40-27-25(36)23(34)22(33)19(42-27)9-39-26-24(35)21(32)15(31)8-38-26/h2-7,15,19,21-29,31-36H,8-9H2,1H3/t15-,19+,21-,22+,23-,24+,25+,26-,27+/m0/s1InChI=1S/C27H30O15/c1-37-16-3-2-10(4-12(16)28)17-7-14(30)20-13(29)5-11(6-18(20)41-17)40-27-25(36)23(34)22(33)19(42-27)9-39-26-24(35)21(32)15(31)8-38-26/h2-7,15,19,21-29,31-36H,8-9H2,1H3/t15-,19+,21-,22+,23-,24+,25+,26?,27?/m0/s1

Mol Wt

594.5220000000005

Smiles

COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)O)Oc1(O[C@@]([H])(O[C@]2([H])C([H])([H])O[C@]([H])(OC3([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])c([H])c(OC(c4c([H])c(O[H])c(OC([H])([H])[H])c([H ])c4[H])=C([H])C5=O)c5c(O[H])c1[H]

Mol Log P

-1.4782

In Ch Ikey

IXWDYBPIGZKUPJ-QEDMMBCRSA-NIXWDYBPIGZKUPJ-QVPFJZSDSA-N

Tcm Name

蓬子菜蓬子菜;喇叭茶

Tcm Name2

PENG ZI CAIPENG ZI CAI;LA BA CHA

Mol2 Path

/TCM_database/2003_3d_all/6606.mol2/TCM_database/2007_3d_all/16578.mol2

Reference

Num Hdonors

Tcm Name En

Yel low Bedstraw ;Crystal TeaYellow Bedstraw

Drug Likeness

0.156

Num Hacceptors

Isomeric Smiles

COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)COC5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O)O)O)OCOC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O)O)O)O

Canonical Smiles

COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)O)O

Herb Alias Names

26931-72-6DTXSID109497144H-1-Benzopyran-4-one, 7-((6-O-alpha-L-arabinopyranosyl-beta-D glucopyranosyl)oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-pentopyranosylhexopyranoside

Molecular Weight

594.160

Molecular Weight

594.5 g/mol

Molecular Formula

C27H30O15

Molecular Formula

C27H30O15

Molecular Formula

C27H30O15

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.0110.020

Quantitative Estimate Of Drug Likeness（Qed）

0.156