IngredientID 18846

Euonine

C38H47NO18

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 18846
Core Entity Id: 24126
Source Entity Count: 1
Preferred Name: Euonine
Name En
Pubchem Id: 101335373
Smiles Canonical: CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
Molecular Formula: C38H47NO18
Molecular Weight: 805.7830
Inchikey: QIHHQEWWGMEJTH-UHFFFAOYSA-N
Inchi: InChI=1S/C38H47NO18/c1-17-12-13-25-24(11-10-14-39-25)34(47)50-15-35(8)26-27(51-19(3)41)31(54-22(6)44)37(16-49-18(2)40)32(55-23(7)45)28(52-20(4)42)30(56-33(17)46)36(9,48)38(37,57-35)29(26)53-21(5)43/h10-11,14,17,26-32,48H,12-13,15-16H2,1-9H3
Isomeric Smiles: CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
Cas Id: 110268-28-5
Ob Score: 46.3159
Mol Logp: 0.8626
Num H Donors: 1
Num H Acceptors: 19
Num Rotatable Bonds: 7
Drug Likeness: 0.2960
Polar Surface Area: 253.0000
Molecular Volume: 522.0000
Alogp: 0.0000

Names

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

Name

Euonine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Euonine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Euonine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Euonine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Wilformine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Wilformine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Wilformine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Wilformine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Wilformine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

euonine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

euonine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

((1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo(16.7.1.01,21.03,24.07,12)hexacosa-7(12),8,10-trien-21-yl)methyl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

(19,20,22,23,25-Pentaacetyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl)methyl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

(19,20,22,23,25-Pentaacetyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl)methyl acetate

Role

alias

Source

HERB_v2

Preferred

Name

(8alpha)-8-(Acetyloxy)-8-deoxoevonimine

Role

alias

Source

HERB_v2

Preferred

Name

(8alpha)-8-(Acetyloxy)-8-deoxoevonimine

Role

alias

Source

itcmdb_public

Preferred

Name

41758-69-4

Role

alias

Source

HERB_v2

Preferred

Name

41758-69-4

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040734919

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040734919

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:132386

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:132386

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL443712

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL443712

Role

alias

Source

itcmdb_public

Preferred

Name

Euonine

Role

alias

Source

itcmdb_public

Preferred

Name

Euonine

Role

alias

Source

HERB_v2

Preferred

Name

Evonimine, 8-(acetyloxy)-8-deoxo-, (8alpha)-

Role

alias

Source

itcmdb_public

Preferred

Name

Evonimine, 8-(acetyloxy)-8-deoxo-, (8alpha)-

Role

alias

Source

HERB_v2

Preferred

Name

FS-7507

Role

alias

Source

itcmdb_public

Preferred

Name

FS-7507

Role

alias

Source

HERB_v2

Preferred

Name

HY-N10681

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N10681

Role

alias

Source

HERB_v2

Preferred

Name

[(1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate

Role

alias

Source

HERB_v2

Preferred

Name

wilformine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Wilformine((1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo(16.7.1.01,21.03,24.07,12)hexacosa-7(12),8,10-trien-21-yl)methyl acetate(19,20,22,23,25-Pentaacetyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl)methyl acetate(8alpha)-8-(Acetyloxy)-8-deoxoevonimine41758-69-4AKOS040734919CHEBI:132386CHEMBL443712Evonimine, 8-(acetyloxy)-8-deoxo-, (8alpha)-FS-7507HY-N10681[(1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate

Cross References

Trusted external identifiers retained for this final record.

Cas

110268-28-5

Herb

HBIN026093HBIN048270

Npass

NPC57797

Tcmid

22668

Tcmsp

MOL003267MOL003273

Sym Map

SMIT05370SMIT05376SMIT18217

Pub Chem

1013353731391813616248644584752

Tcmbank

TCMBANKIN025232TCMBANKIN050481

Etcm Ingredient

Wilformineeuonine

Itcmdb Generated

ITX-INGREDIENT-DA0F6121B239ITX-INGREDIENT-E371F51FFF62

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C38H47NO18/c1-17-12-13-25-24(11-10-14-39-25)34(47)50-15-35(8)26-27(51-19(3)41)31(54-22(6)44)37(16-49-18(2)40)32(55-23(7)45)28(52-20(4)42)30(56-33(17)46)36(9,48)38(37,57-35)29(26)53-21(5)43/h10-11,14,17,26-32,48H,12-13,15-16H2,1-9H3InChI=1S/C38H47NO18/c1-17-12-13-25-24(11-10-14-39-25)34(47)50-15-35(8)26-27(51-19(3)41)31(54-22(6)44)37(16-49-18(2)40)32(55-23(7)45)28(52-20(4)42)30(56-33(17)46)36(9,48)38(37,57-35)29(26)53-21(5)43/h10-11,14,17,26-32,48H,12-13,15-16H2,1-9H3/t17-,26+,27+,28-,29+,30-,31+,32-,35-,36-,37+,38-/m0/s1

Mol Wt

805.783

Cas Id

110268-28-5

Smiles

CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C

37 Flag

C Count

Mol Log P

0.8626000000000058

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

QIHHQEWWGMEJTH-UHFFFAOYSA-NQIHHQEWWGMEJTH-VWEYKOQISA-N

Ob Score

46.3158885346.31588946.3167.5028287.5028281647.503

Suppress

Mol2 Path

/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/雷公藤/Structure/euonine.mol2

Num Hdonors

Num H Donors

Drug Likeness

0.296

Num Hacceptors

Isomeric Smiles

CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)CC[C@H]1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C

Molecule Weight

805.86

Num H Acceptors

Canonical Smiles

CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C

Herb Alias Names

41758-69-4(19,20,22,23,25-Pentaacetyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl)methyl acetateAKOS040734919Evonimine, 8-(acetyloxy)-8-deoxo-, (8alpha)-

Molecular Weight

805.280

Molecular Volume

522

Molecular Weight

805.78805.8 g/mol

Molecular Formula

C38H47NO18

Molecular Formula

C38H47NO18

Molecular Formula

C38H47NO18

Num Rotatable Bonds

Link Ingredient Id

5370.0

Num Rotatable Bonds

Molecular Polar Surface Area

253

Fda Maximum Daily Dose (Fdamdd)

0.0250.202

Quantitative Estimate Of Drug Likeness（Qed）

0.296