IngredientID 37015

Yopaaoside b

C26H28O14

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 37015
Core Entity Id: 44343
Source Entity Count: 1
Preferred Name: Yopaaoside b
Name En
Pubchem Id: 101415479
Smiles Canonical: COC(=O)C1=COC(C2C1C3C(C24C(C(=CC5=CC=C(C=C5)O)C(=O)O4)O)O3)OC6C(C(C(C(O6)CO)O)O)O
Molecular Formula: C26H28O14
Molecular Weight: 564.4960
Inchikey: PPNNIWJAKIMLID-HJZUTWSRSA-N
Inchi: InChI=1S/C26H28O14/c1-35-22(33)12-8-36-24(39-25-18(31)17(30)16(29)13(7-27)37-25)15-14(12)19-21(38-19)26(15)20(32)11(23(34)40-26)6-9-2-4-10(28)5-3-9/h2-6,8,13-21,24-25,27-32H,7H2,1H3/b11-6+/t13-,14-,15-,16-,17+,18-,19+,20-,21+,24+,25+,26-/m1/s1
Isomeric Smiles: COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H]3[C@@H]([C@]24[C@@H](/C(=C\C5=CC=C(C=C5)O)/C(=O)O4)O)O3)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Cas Id
Ob Score
Mol Logp: -2.3248
Num H Donors: 6
Num H Acceptors: 14
Num Rotatable Bonds: 5
Drug Likeness: 0.1260
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Yopaaoside b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Yopaaoside b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

yopaaoside b

Role

preferred

Source

TCMBank

Preferred

Yes

Name

350590-52-2

Role

alias

Source

itcmdb_public

Preferred

Name

350590-52-2

Role

alias

Source

HERB_v2

Preferred

Name

60202OBY3A

Role

alias

Source

itcmdb_public

Preferred

Name

60202OBY3A

Role

alias

Source

HERB_v2

Preferred

Name

Citrifolinoside A

Role

alias

Source

itcmdb_public

Preferred

Name

Citrifolinoside A

Role

alias

Source

HERB_v2

Preferred

Name

SPIRO(FURAN-2(3H),6'(1'BH)-OXIRENO(3,4)CYCLOPENTA(1,2-C)PYRAN)-2'-CARBOXYLIC ACID, 5'-(.BETA.-D-GLUCOPYRANOSYLOXY)-1'A,4,5,5',5'A,6'A-HEXAHYDRO-3-HYDROXY-4-((4-HYDROXYPHENYL)METHYLENE)-5-OXO-, METHYL ESTER, (1'AS,1'BS,2S,3R,4E,5'S,5'AS,6'AS)-

Role

alias

Source

itcmdb_public

Preferred

Name

Spiro(furan-2(3H),6'(1'bh)-oxireno(3,4)cyclopenta(1,2-C)pyran)-2'-carboxylic acid, 5'-(beta-D-glucopyranosyloxy)-1'a,4,5,5',5'a,6'a-hexahydro-3-hydroxy-4-((4-hydroxyphenyl)methylene)-5-oxo-, methyl ester, (1'as,1'bs,2S,3R,4E,5'S,5'as,6'as)-

Role

alias

Source

HERB_v2

Preferred

Name

UNII-60202OBY3A

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-60202OBY3A

Role

alias

Source

HERB_v2

Preferred

Name

methyl (1S,2S,3'R,4S,4'E,5R,6S,7S)-3'-hydroxy-4'-[(4-hydroxyphenyl)methylidene]-5'-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-oxolane]-10-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

350590-52-260202OBY3ACitrifolinoside ASPIRO(FURAN-2(3H),6'(1'BH)-OXIRENO(3,4)CYCLOPENTA(1,2-C)PYRAN)-2'-CARBOXYLIC ACID, 5'-(.BETA.-D-GLUCOPYRANOSYLOXY)-1'A,4,5,5',5'A,6'A-HEXAHYDRO-3-HYDROXY-4-((4-HYDROXYPHENYL)METHYLENE)-5-OXO-, METHYL ESTER, (1'AS,1'BS,2S,3R,4E,5'S,5'AS,6'AS)-Spiro(furan-2(3H),6'(1'bh)-oxireno(3,4)cyclopenta(1,2-C)pyran)-2'-carboxylic acid, 5'-(beta-D-glucopyranosyloxy)-1'a,4,5,5',5'a,6'a-hexahydro-3-hydroxy-4-((4-hydroxyphenyl)methylene)-5-oxo-, methyl ester, (1'as,1'bs,2S,3R,4E,5'S,5'as,6'as)-UNII-60202OBY3Amethyl (1S,2S,3'R,4S,4'E,5R,6S,7S)-3'-hydroxy-4'-[(4-hydroxyphenyl)methylidene]-5'-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-oxolane]-10-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN048653

Npass

NPC86864

Tcmid

22911

Pub Chem

10141547991618088

Tcmbank

TCMBANKIN039642

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C26H28O14/c1-35-22(33)12-8-36-24(39-25-18(31)17(30)16(29)13(7-27)37-25)15-14(12)19-21(38-19)26(15)20(32)11(23(34)40-26)6-9-2-4-10(28)5-3-9/h2-6,8,13-21,24-25,27-32H,7H2,1H3/b11-6+/t13-,14-,15-,16-,17+,18-,19+,20-,21+,24+,25+,26-/m1/s1

Mol Wt

564.4960000000004

Smiles

COC(=O)C1=COC(C2C1C3C(C24C(C(=CC5=CC=C(C=C5)O)C(=O)O4)O)O3)OC6C(C(C(C(O6)CO)O)O)O

Mol Log P

-2.324799999999998

In Ch Ikey

PPNNIWJAKIMLID-HJZUTWSRSA-N

Mol2 Path

/TCM_database/2007_3d_all/22927.mol2

Reference

2002

Num Hdonors

Drug Likeness

0.126

Num Hacceptors

Isomeric Smiles

COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H]3[C@@H]([C@]24[C@@H](/C(=C\C5=CC=C(C=C5)O)/C(=O)O4)O)O3)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

Canonical Smiles

COC(=O)C1=COC(C2C1C3C(C24C(C(=CC5=CC=C(C=C5)O)C(=O)O4)O)O3)OC6C(C(C(C(O6)CO)O)O)O

Herb Alias Names

Citrifolinoside A(+)-Citrifolinoside AUNII-60202OBY3A60202OBY3A350590-52-2Spiro(furan-2(3H),6'(1'bh)-oxireno(3,4)cyclopenta(1,2-C)pyran)-2'-carboxylic acid, 5'-(beta-D-glucopyranosyloxy)-1'a,4,5,5',5'a,6'a-hexahydro-3-hydroxy-4-((4-hydroxyphenyl)methylene)-5-oxo-, methyl ester, (1'as,1'bs,2S,3R,4E,5'S,5'as,6'as)-methyl (1S,2S,3'R,4S,4'E,5R,6S,7S)-3'-hydroxy-4'-[(4-hydroxyphenyl)methylidene]-5'-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-oxolane]-10-carboxylateSPIRO(FURAN-2(3H),6'(1'BH)-OXIRENO(3,4)CYCLOPENTA(1,2-C)PYRAN)-2'-CARBOXYLIC ACID, 5'-(.BETA.-D-GLUCOPYRANOSYLOXY)-1'A,4,5,5',5'A,6'A-HEXAHYDRO-3-HYDROXY-4-((4-HYDROXYPHENYL)METHYLENE)-5-OXO-, METHYL ESTER, (1'AS,1'BS,2S,3R,4E,5'S,5'AS,6'AS)-methyl (1S,2S,3'R,4S,4'E,5R,6S,7S)-3'-hydroxy-4'-((4-hydroxyphenyl)methylidene)-5'-oxo-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyspiro(3,8-dioxatricyclo(4.4.0.02,4)dec-9-ene-5,2'-oxolane)-10-carboxylate

Molecular Weight

564.5 g/mol

Molecular Formula

C26H28O14

Molecular Formula

C26H28O14

Num Rotatable Bonds