IngredientID 30135

Pisumionoside

C19H32O9

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30135
Core Entity Id: 36681
Source Entity Count: 1
Preferred Name: Pisumionoside
Name En
Pubchem Id: 10862351
Smiles Canonical: CC(=O)C=CC1(C(CC(CC1(C)O)OC2C(C(C(C(O2)CO)O)O)O)(C)C)O
Molecular Formula: C19H32O9
Molecular Weight: 404.4560
Inchikey: PASRVRCWYGWSDQ-FBOCVPDYSA-N
Inchi: InChI=1S/C19H32O9/c1-10(21)5-6-19(26)17(2,3)7-11(8-18(19,4)25)27-16-15(24)14(23)13(22)12(9-20)28-16/h5-6,11-16,20,22-26H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1
Isomeric Smiles: CC(=O)/C=C/[C@@]1([C@@](C[C@H](CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)O)O
Cas Id
Ob Score
Mol Logp: -1.3812
Num H Donors: 6
Num H Acceptors: 9
Num Rotatable Bonds: 5
Drug Likeness: 0.3040
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Pisumionoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Pisumionoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pisumionoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Pisumionoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

豌豆

Role

TCM_name

Source

TCMBank

Preferred

Name

WAN DOU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Garden Pea

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3E)-4-[(1R,2S,4S)-4-(I(2)-D-Glucopyranosyloxy)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-buten-2-one

Role

alias

Source

HERB_v2

Preferred

Name

(3E)-4-[(1R,2S,4S)-4-(I(2)-D-Glucopyranosyloxy)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-buten-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

(E)-4-[(1R,2S,4S)-1,2-dihydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

(E)-4-[(1R,2S,4S)-1,2-dihydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one

Role

alias

Source

HERB_v2

Preferred

Name

371113-06-3

Role

alias

Source

itcmdb_public

Preferred

Name

371113-06-3

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:168297

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:168297

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID401114375

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID401114375

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

豌豆WAN DOUGarden Pea(3E)-4-[(1R,2S,4S)-4-(I(2)-D-Glucopyranosyloxy)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-buten-2-one(E)-4-[(1R,2S,4S)-1,2-dihydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one371113-06-3CHEBI:168297DTXSID401114375

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN040151

Tcmid

17481

Pub Chem

10862351131752765

Tcmbank

TCMBANKIN047408

Etcm Ingredient

Pisumionoside

Itcmdb Generated

ITX-INGREDIENT-FA722735D7F5

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C19H32O9/c1-10(21)5-6-19(26)17(2,3)7-11(8-18(19,4)25)27-16-15(24)14(23)13(22)12(9-20)28-16/h5-6,11-16,20,22-26H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1

Mol Wt

404.4560000000001

Mol Log P

-1.381199999999998

In Ch Ikey

PASRVRCWYGWSDQ-FBOCVPDYSA-N

Tcm Name

豌豆

Tcm Name2

WAN DOU

Mol2 Path

/TCM_database/2007_3d_all/17495.mol2

Reference

4110

Num Hdonors

Tcm Name En

Garden Pea

Drug Likeness

0.304

Num Hacceptors

Isomeric Smiles

CC(=O)/C=C/[C@@]1([C@@](C[C@H](CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)O)O

Canonical Smiles

CC(=O)C=CC1(C(CC(CC1(C)O)OC2C(C(C(C(O2)CO)O)O)O)(C)C)O

Herb Alias Names

CHEBI:168297DTXSID401114375371113-06-3(3E)-4-[(1R,2S,4S)-4-(I(2)-D-Glucopyranosyloxy)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-buten-2-one(E)-4-[(1R,2S,4S)-1,2-dihydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one

Molecular Weight

404.200

Molecular Weight

404.5 g/mol

Molecular Formula

C19H32O9

Molecular Formula

C19H32O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.055

Quantitative Estimate Of Drug Likeness（Qed）

0.304