IngredientID 18416

Ergosterol peroxide

C28H44O3

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Herb: 12Ingredient: 1Reference: 3Target: 11Links: 26

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 18416
Core Entity Id: 23649
Source Entity Count: 1
Preferred Name: Ergosterol peroxide
Name En
Pubchem Id: 5351516
Smiles Canonical: O([C@]1([H])C([H])([H])C([C@@](C([H])([H])[H])([C@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])\C([H])=C([H])\[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C ([H])([H])[H])C([H])([H])C2([H])[H])[C@]23[H])C3=C4[H])C([H])([H])C1([H])[H])=C4[H])O[C@]5([H])C([H])([H])C([C@@](C([H])([H])[H])([C@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([ H])(C([H])([H])[H])\C([H])=C([H])\[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C6([H])[H])[C@]67[H])C7=C8[H])C([H])([H])C5([H])[H])=C8[H]
Molecular Formula: C28H44O3
Molecular Weight: 428.6570
Inchikey: VXOZCESVZIRHCJ-KGHQQZOUSA-N
Inchi: InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1
Isomeric Smiles: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C
Cas Id
Ob Score: 40.3627
Mol Logp: 6.4736
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 4
Drug Likeness: 0.4120
Polar Surface Area: 18.0000
Molecular Volume: 631.0000
Alogp: 14.0000

Names

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

Name

Ergosterol Peroxide

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ergosterol peroxide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ergosterol peroxide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

ergosterol peroxide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

ergosterol peroxide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

海藻

Role

TCM_name

Source

TCMBank

Preferred

Name

Sargassum pallidum

Role

TCM_name2

Source

TCMBank

Preferred

Name

Sargassum pallidum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3.beta.,5.alpha.,8.alpha.,22E)-5,8-Epidioxyergosta-6,22-dien-3-ol

Role

alias

Source

TCMBank

Preferred

Name

2061-64-5

Role

alias

Source

itcmdb_public

Preferred

Name

2061-64-5

Role

alias

Source

TCMBank

Preferred

Name

2061-64-5

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:65858

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:65858

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL434750

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL434750

Role

alias

Source

itcmdb_public

Preferred

Name

Ergosterol 5alpha,8alpha-epidioxide

Role

alias

Source

itcmdb_public

Preferred

Name

Ergosterol 5alpha,8alpha-epidioxide

Role

alias

Source

HERB_v2

Preferred

Name

Ergosterol endoperoxide

Role

alias

Source

itcmdb_public

Preferred

Name

Ergosterol endoperoxide

Role

alias

Source

HERB_v2

Preferred

Name

Ergosterol-5,8-peroxide

Role

alias

Source

itcmdb_public

Preferred

Name

Ergosterol-5,8-peroxide

Role

alias

Source

HERB_v2

Preferred

Name

NSC31324

Role

alias

Source

HERB_v2

Preferred

Name

NSC31324

Role

alias

Source

itcmdb_public

Preferred

Name

Peroxyergosterol

Role

alias

Source

HERB_v2

Preferred

Name

Peroxyergosterol

Role

alias

Source

itcmdb_public

Preferred

Name

UG9TN81TGH

Role

alias

Source

HERB_v2

Preferred

Name

UG9TN81TGH

Role

alias

Source

itcmdb_public

Preferred

Name

dimethyl-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl][?]ol

Role

alias

Source

TCMBank

Preferred

Name

ergosterol peroxide

Role

alias

Source

TCMBank

Preferred

Name

9.化痰止咳平喘药(34-34)

Role

level1_name

Source

TCMBank

Preferred

Name

cough-suppressing and panting-calming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.清化热痰药(15-15)

Role

level2_name

Source

TCMBank

Preferred

Name

clearing and heat-phlegm resolving medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

海藻Sargassum pallidum(3.beta.,5.alpha.,8.alpha.,22E)-5,8-Epidioxyergosta-6,22-dien-3-ol2061-64-5CHEBI:65858CHEMBL434750Ergosterol 5alpha,8alpha-epidioxideErgosterol endoperoxideErgosterol-5,8-peroxideNSC31324PeroxyergosterolUG9TN81TGHdimethyl-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl][?]ol9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal2.清化热痰药(15-15)clearing and heat-phlegm resolving medicinal

Cross References

Trusted external identifiers retained for this final record.

Hit

C0549

Herb

HBIN025557

Npass

NPC4574

Tcmid

332617250

Tcmsp

MOL000283MOL012816

Sym Map

SMIT02917SMIT15295

Pub Chem

53515166475145

Tcmbank

TCMBANKIN042151

Etcm Ingredient

ergosterol peroxide

Itcmdb Generated

ITX-INGREDIENT-86A5AAB623B8

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1

Mol Wt

428.6570000000002

Smiles

O([C@]1([H])C([H])([H])C([C@@](C([H])([H])[H])([C@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])\C([H])=C([H])\[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C ([H])([H])[H])C([H])([H])C2([H])[H])[C@]23[H])C3=C4[H])C([H])([H])C1([H])[H])=C4[H])O[C@]5([H])C([H])([H])C([C@@](C([H])([H])[H])([C@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([ H])(C([H])([H])[H])\C([H])=C([H])\[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C6([H])[H])[C@]67[H])C7=C8[H])C([H])([H])C5([H])[H])=C8[H]

37 Flag

C Count

Mol Log P

6.473600000000008

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

VXOZCESVZIRHCJ-KGHQQZOUSA-N

Ob Score

40.3626840.3626804840.363

Suppress

Tcm Name

海藻

Tcm Name2

Sargassum pallidum

Mol2 Path

/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/海藻/Sargassum pallidum/structure/ergosterol peroxide.mol2

Reference

2169, 3003, 4183, 4603

Num Hdonors

Tcm Name En

Sargassum pallidum

Level1 Name

9.化痰止咳平喘药(34-34)

Level2 Name

2.清化热痰药(15-15)

Num H Donors

Drug Likeness

0.412

Num Hacceptors

Level1 Name En

cough-suppressing and panting-calming medicinal

Level2 Name En

clearing and heat-phlegm resolving medicinal

Isomeric Smiles

C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C

Molecule Weight

430.74

Num H Acceptors

Canonical Smiles

CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C24C=CC5(C3(CCC(C5)O)C)OO4)C

Herb Alias Names

Ergosterol-5,8-peroxide2061-64-5Ergosterol endoperoxidePeroxyergosterolErgosterol 5alpha,8alpha-epidioxideUG9TN81TGHCHEMBL434750CHEBI:65858NSC31324

Molecular Weight

430.340

Molecular Volume

631

Molecular Weight

791

Molecule Formula

C28H44O3

Molecular Formula

C28H46O3

Molecular Formula

C56H86O2

Molecular Formula

C28H44O3

Num Rotatable Bonds

Link Ingredient Id

2917.0

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.538

Quantitative Estimate Of Drug Likeness（Qed）

0.390