IngredientID 37030

Yuheinoside

C16H24O9

Relationship Network

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Herb: 3Ingredient: 1Target: 8Links: 11

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 37030
Core Entity Id: 44362
Source Entity Count: 1
Preferred Name: Yuheinoside
Name En
Pubchem Id: 129317134
Smiles Canonical: CC1CCC2(C1C(OC=C2C=O)OC3C(C(C(C(O3)CO)O)O)O)O
Molecular Formula: C16H24O9
Molecular Weight: 360.3590
Inchikey: QCCRICPXIMDIGF-FHZCTKOVSA-N
Inchi: InChI=1S/C16H24O9/c1-7-2-3-16(22)8(4-17)6-23-14(10(7)16)25-15-13(21)12(20)11(19)9(5-18)24-15/h4,6-7,9-15,18-22H,2-3,5H2,1H3/t7-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@]2([C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Cas Id: 72396-01-1
Ob Score: 10.8040
Mol Logp: -1.9808
Num H Donors: 5
Num H Acceptors: 9
Num Rotatable Bonds: 4
Drug Likeness: 0.3600
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Yuheinoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Yuheinoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Yuheinoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Yuheinoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

4N6D873D7C

Role

alias

Source

HERB_v2

Preferred

Name

4N6D873D7C

Role

alias

Source

itcmdb_public

Preferred

Name

72396-01-1

Role

alias

Source

itcmdb_public

Preferred

Name

72396-01-1

Role

alias

Source

HERB_v2

Preferred

Name

CYCLOPENTA(C)PYRAN-4-CARBOXALDEHYDE, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-4A-HYDROXY-7-METHYL-, (1S-(1.ALPHA.,4A.ALPHA.,7.BETA.,7A.ALPHA.))-

Role

alias

Source

HERB_v2

Preferred

Name

CYCLOPENTA(C)PYRAN-4-CARBOXALDEHYDE, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-4A-HYDROXY-7-METHYL-, (1S-(1.ALPHA.,4A.ALPHA.,7.BETA.,7A.ALPHA.))-

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclopenta(c)pyran-4-carboxaldehyde, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-, (1S,4aR,7R,7aR)-

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclopenta(c)pyran-4-carboxaldehyde, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-, (1S,4aR,7R,7aR)-

Role

alias

Source

HERB_v2

Preferred

Name

Plantarenaloside

Role

alias

Source

HERB_v2

Preferred

Name

Plantarenaloside

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-4N6D873D7C

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-4N6D873D7C

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

(1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde4N6D873D7C72396-01-1CYCLOPENTA(C)PYRAN-4-CARBOXALDEHYDE, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-4A-HYDROXY-7-METHYL-, (1S-(1.ALPHA.,4A.ALPHA.,7.BETA.,7A.ALPHA.))-Cyclopenta(c)pyran-4-carboxaldehyde, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-, (1S,4aR,7R,7aR)-PlantarenalosideUNII-4N6D873D7C

Cross References

Trusted external identifiers retained for this final record.

Cas

72396-01-1

Herb

HBIN048676

Npass

NPC304163

Tcmid

174996238

Tcmsp

MOL007780

Sym Map

SMIT09155

Pub Chem

12931713413890717146159606155882

Etcm Ingredient

Yuheinoside

Itcmdb Generated

ITX-INGREDIENT-F988C83588E7

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C16H24O9/c1-7-2-3-16(22)8(4-17)6-23-14(10(7)16)25-15-13(21)12(20)11(19)9(5-18)24-15/h4,6-7,9-15,18-22H,2-3,5H2,1H3/t7-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1

Mol Wt

360.3590000000001

Cas Id

72396-01-1

Mol Log P

-1.980799999999999

Version

v1,v2

In Ch Ikey

QCCRICPXIMDIGF-FHZCTKOVSA-N

Ob Score

10.80410.80438372

Suppress

Num Hdonors

Drug Likeness

0.36

Num Hacceptors

Isomeric Smiles

C[C@@H]1CC[C@]2([C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

Molecule Weight

360.4

Canonical Smiles

CC1CCC2(C1C(OC=C2C=O)OC3C(C(C(C(O3)CO)O)O)O)O

Herb Alias Names

Plantarenaloside72396-01-1UNII-4N6D873D7C4N6D873D7C(-)-PLANTARENALOSIDECyclopenta(c)pyran-4-carboxaldehyde, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-, (1S,4aR,7R,7aR)-(1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehydeCYCLOPENTA(C)PYRAN-4-CARBOXALDEHYDE, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-4A-HYDROXY-7-METHYL-, (1S,4AR,7R,7AR)-CYCLOPENTA(C)PYRAN-4-CARBOXALDEHYDE, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-4A-HYDROXY-7-METHYL-, (1S-(1.ALPHA.,4A.ALPHA.,7.BETA.,7A.ALPHA.))-

Molecular Weight

360.140

Molecular Formula

C16H24O9

Molecular Formula

C16H24O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.024

Quantitative Estimate Of Drug Likeness（Qed）

0.360