IngredientID 29944

Picroside i

C24H28O11

Relationship Network

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Herb: 7Ingredient: 1Target: 12Links: 19

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29944
Core Entity Id: 36467
Source Entity Count: 1
Preferred Name: Picroside i
Name En
Pubchem Id: 45358142
Smiles Canonical: C1=CC=C(C=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C4C(C=CO3)C(C5C4(O5)CO)O)O)O)O
Molecular Formula: C24H28O11
Molecular Weight: 492.4770
Inchikey: XZGPUOQGERGURE-XAJLVDHKSA-N
Inchi: InChI=1S/C24H28O11/c25-11-24-16-13(17(27)21(24)35-24)8-9-31-22(16)34-23-20(30)19(29)18(28)14(33-23)10-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/b7-6+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1
Isomeric Smiles: C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@@H](C=CO3)[C@@H]([C@H]5[C@@]4(O5)CO)O)O)O)O
Cas Id
Ob Score: 19.3959
Mol Logp: -1.3260
Num H Donors: 5
Num H Acceptors: 11
Num Rotatable Bonds: 7
Drug Likeness: 0.1740
Polar Surface Area: 168.0000
Molecular Volume: 308.0000
Alogp: -1.0000

Names

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

Name

Picroside I_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Picroside I

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Picroside I

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Picroside I_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Picroside I_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Picroside i

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Picroside i

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Picroside i_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Picroside i_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

picroside-I

Role

preferred

Source

TCMBank

Preferred

Yes

Name

胡黄连

Role

TCM_name

Source

TCMBank

Preferred

Name

Picrorhiza scrophulariiflora

Role

TCM_name_en

Source

TCMBank

Preferred

Name

((2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(((1S,2S,4S,5S,6S,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo(4.4.0.0,)dec-7-en-10-yl)oxy)oxan-2-yl)methyl (2E)-3-phenylprop-2-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

((2R,3S,4S,5R,6S)-6-(((1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno(5,6)cyclopenta(1,3-c)pyran-2-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl (E)-3-phenylprop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

27409-30-9

Role

alias

Source

HERB_v2

Preferred

Name

27409-30-9

Role

alias

Source

TCMBank

Preferred

Name

27409-30-9

Role

alias

Source

itcmdb_public

Preferred

Name

AC-8000

Role

alias

Source

TCMBank

Preferred

Name

AKOS015965497

Role

alias

Source

TCMBank

Preferred

Name

Amphicoside I

Role

alias

Source

itcmdb_public

Preferred

Name

Amphicoside I

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 248-445-1

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 248-445-1

Role

alias

Source

HERB_v2

Preferred

Name

Picroside II

Role

alias

Source

TCMBank

Preferred

Name

Picroside-I

Role

alias

Source

HERB_v2

Preferred

Name

Picroside-I

Role

alias

Source

itcmdb_public

Preferred

Name

[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{[(1S,2S,4S,5S,6S,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-10-yl]oxy}oxan-2-yl]methyl (2E)-3-phenylprop-2-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate

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

5.清虚热药(5-5)

Role

level2_name

Source

TCMBank

Preferred

Name

deficiency heatclearing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Picroside I_Qtpicroside-I胡黄连Picrorhiza scrophulariiflora((2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(((1S,2S,4S,5S,6S,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo(4.4.0.0,)dec-7-en-10-yl)oxy)oxan-2-yl)methyl (2E)-3-phenylprop-2-enoic acid((2R,3S,4S,5R,6S)-6-(((1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno(5,6)cyclopenta(1,3-c)pyran-2-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl (E)-3-phenylprop-2-enoate27409-30-9AC-8000AKOS015965497Amphicoside IEINECS 248-445-1Picroside II[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{[(1S,2S,4S,5S,6S,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-10-yl]oxy}oxan-2-yl]methyl (2E)-3-phenylprop-2-enoic acid[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

27409-30-9

Herb

HBIN039897HBIN039901

Npass

NPC7190

Tcmid

1733017331

Tcmsp

MOL002807MOL002808MOL002812

Sym Map

SMIT01569SMIT02643SMIT04989SMIT04990

Tcm Id

1749

Pub Chem

45358142644089274029789

Tcmbank

TCMBANKIN012334TCMBANKIN036527TCMBANKIN058309

Etcm Ingredient

Picroside I

Itcmdb Generated

ITX-INGREDIENT-4A24427374DBITX-INGREDIENT-E4E526A69782

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-1

In Ch I

InChI=1S/C24H28O11/c25-11-24-16-13(17(27)21(24)35-24)8-9-31-22(16)34-23-20(30)19(29)18(28)14(33-23)10-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/b7-6+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1

Mol Wt

492.4770000000001

Smiles

C1=CC=C(C=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C4C(C=CO3)C(C5C4(O5)CO)O)O)O)Oc1([H])c(\C([H])=C([H])\C(OC([H])([H])[C@@]([H])(O[C@@]([H])(O[C@]2([H])[C@@]([H])([C@](C([H])([H])O[H])(O3)[C@@]3([H])[C@@]4([H])O[H])[C@@]4([H])C([H])=C([H])O2)[C@]([H])(O[H])[C@@]5([H])O[H])[C@@]5( [H])O[H])=O)c([H])c([H])c([H])c1[H]

37 Flag

C Count

Mol Log P

-1.325999999999998

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

XZGPUOQGERGURE-LUVHZPKESA-N

Ob Score

19.3959028419.39590319.39621.72751208

Suppress

Tcm Name

胡黄连

Mol2 Path

/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/胡黄连/structure/picroside-I.mol2

Num Hdonors

Tcm Name En

Picrorhiza scrophulariiflora

Level1 Name

2.清热药(64-64)

Level2 Name

5.清虚热药(5-5)

Num H Donors

Drug Likeness

0.174

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

deficiency heatclearing medicinal

Isomeric Smiles

C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@@H](C=CO3)[C@@H]([C@H]5[C@@]4(O5)CO)O)O)O)O

Molecule Weight

330.36492.52

Num H Acceptors

Canonical Smiles

C1=CC=C(C=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C4C(C=CO3)C(C5C4(O5)CO)O)O)O)O

Herb Alias Names

27409-30-9[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoateEINECS 248-445-1Amphicoside IPicroside-I((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(((1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo(4.4.0.02,4)dec-7-en-10-yl)oxy)oxan-2-yl)methyl (E)-3-phenylprop-2-enoate((2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(((1S,2S,4S,5S,6S,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo(4.4.0.0,)dec-7-en-10-yl)oxy)oxan-2-yl)methyl (2E)-3-phenylprop-2-enoic acid((2R,3S,4S,5R,6S)-6-(((1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno(5,6)cyclopenta(1,3-c)pyran-2-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl (E)-3-phenylprop-2-enoate[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{[(1S,2S,4S,5S,6S,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-10-yl]oxy}oxan-2-yl]methyl (2E)-3-phenylprop-2-enoic acid

Molecular Weight

512.150

Molecular Volume

308

Molecular Weight

492492.47512.46

Molecule Formula

C23H28O13|C24H28O11

Molecular Formula

C23H28O13

Molecular Formula

C23H28O13C24H28O11

Molecular Formula

C24H28O11

Num Rotatable Bonds

Link Ingredient Id

1569.0

Num Rotatable Bonds

Molecular Polar Surface Area

168

Fda Maximum Daily Dose (Fdamdd)

0.317

Quantitative Estimate Of Drug Likeness（Qed）

0.173