IngredientID 26242

Methyl euscaphate

C31H50O5

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 26242
Core Entity Id: 32359
Source Entity Count: 1
Preferred Name: Methyl euscaphate
Name En
Pubchem Id: 601648
Smiles Canonical: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)OC
Molecular Formula: C31H50O5
Molecular Weight: 502.7360
Inchikey: RQWXHGLRDYGNGZ-UHFFFAOYSA-N
Inchi: InChI=1S/C31H50O5/c1-18-11-14-31(25(34)36-8)16-15-28(5)19(23(31)30(18,7)35)9-10-22-27(4)17-20(32)24(33)26(2,3)21(27)12-13-29(22,28)6/h9,18,20-24,32-33,35H,10-17H2,1-8H3
Isomeric Smiles: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)OC
Cas Id
Ob Score
Mol Logp: 5.2636
Num H Donors: 3
Num H Acceptors: 5
Num Rotatable Bonds: 1
Drug Likeness: 0.3360
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Methyl Euscaphate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Methyl euscaphate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Methyl euscaphate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Methyl euscaphate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

methyl euscaphate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

金英姿; 金樱子

Role

TCM_name

Source

TCMBank

Preferred

Name

JIN YING ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Cherokee Rose Seed; Cherokee Rose

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Methyl 2,3,19-trihydroxyurs-12-en-28-oate #

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl 2,3,19-trihydroxyurs-12-en-28-oate #

Role

alias

Source

HERB_v2

Preferred

Name

RQWXHGLRDYGNGZ-UHFFFAOYSA-N

Role

alias

Source

HERB_v2

Preferred

Name

RQWXHGLRDYGNGZ-UHFFFAOYSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

Tormentic acid, methyl ester

Role

alias

Source

HERB_v2

Preferred

Name

Tormentic acid, methyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

Urs-12-en-28-oic acid, 2,3,19-trihydroxy-, methyl ester, (2.alpha.,3.beta.)-

Role

alias

Source

itcmdb_public

Preferred

Name

Urs-12-en-28-oic acid, 2,3,19-trihydroxy-, methyl ester, (2.alpha.,3.beta.)-

Role

alias

Source

HERB_v2

Preferred

Name

Urs-12-en-28-oic acid, 2.alpha.,3.beta.,19-trihydroxy-, methyl ester

Role

alias

Source

HERB_v2

Preferred

Name

Urs-12-en-28-oic acid, 2.alpha.,3.beta.,19-trihydroxy-, methyl ester

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

金英姿; 金樱子JIN YING ZICherokee Rose Seed; Cherokee RoseMethyl 2,3,19-trihydroxyurs-12-en-28-oate #RQWXHGLRDYGNGZ-UHFFFAOYSA-NTormentic acid, methyl esterUrs-12-en-28-oic acid, 2,3,19-trihydroxy-, methyl ester, (2.alpha.,3.beta.)-Urs-12-en-28-oic acid, 2.alpha.,3.beta.,19-trihydroxy-, methyl ester

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN035217

Tcmid

14433

Sym Map

SMIT16621

Pub Chem

601648

Tcmbank

TCMBANKIN054275TCMBANKIN060530

Etcm Ingredient

Methyl euscaphate

Itcmdb Generated

ITX-INGREDIENT-33637C3F3539ITX-INGREDIENT-7A3209841B80ITX-INGREDIENT-B4ACE36E5A3A

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C31H50O5/c1-18-11-14-31(25(34)36-8)16-15-28(5)19(23(31)30(18,7)35)9-10-22-27(4)17-20(32)24(33)26(2,3)21(27)12-13-29(22,28)6/h9,18,20-24,32-33,35H,10-17H2,1-8H3

Mol Wt

502.7360000000003

Smiles

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)OC[C@]1([H])(O[H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])([C@@](O[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)OC([H])([H])[H])C([H])( [H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]

Mol Log P

5.263600000000006

Version

v1,v2

In Ch Ikey

RQWXHGLRDYGNGZ-UHFFFAOYSA-N

Suppress

Tcm Name

金英姿; 金樱子

Tcm Name2

JIN YING ZI

Mol2 Path

/TCM_database/2003_3d_all/5669.mol2

Reference

1326

Num Hdonors

Tcm Name En

Cherokee Rose Seed; Cherokee Rose

Drug Likeness

0.336

Num Hacceptors

Isomeric Smiles

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)OC

Canonical Smiles

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)OC

Herb Alias Names

Tormentic acid, methyl esterRQWXHGLRDYGNGZ-UHFFFAOYSA-NUrs-12-en-28-oic acid, 2,3,19-trihydroxy-, methyl ester, (2.alpha.,3.beta.)-Methyl 2,3,19-trihydroxyurs-12-en-28-oate #Urs-12-en-28-oic acid, 2.alpha.,3.beta.,19-trihydroxy-, methyl ester

Molecular Weight

502.370

Molecular Weight

502.7 g/mol

Molecular Formula

C31H50O5

Molecular Formula

C31H50O5

Molecular Formula

C31H50O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.920

Quantitative Estimate Of Drug Likeness（Qed）

0.336