IngredientID 14483

Cimiracemoside e

C37H58O11

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14483
Core Entity Id: 19263
Source Entity Count: 1
Preferred Name: Cimiracemoside e
Name En
Pubchem Id: 91827210
Smiles Canonical: CC(=O)OC(C1CC(C2C(O1)C(=O)C3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)C)C)CO)C(C)(C)O
Molecular Formula: C37H58O11
Molecular Weight: 678.8600
Inchikey: WBQXCIWJYDQQNN-VNAQBZDGSA-N
Inchi: InChI=1S/C37H58O11/c1-18(39)46-30(33(4,5)44)21-14-19(15-38)25-28(47-21)29(43)35(7)23-9-8-22-32(2,3)24(48-31-27(42)26(41)20(40)16-45-31)10-11-36(22)17-37(23,36)13-12-34(25,35)6/h19-28,30-31,38,40-42,44H,8-17H2,1-7H3/t19-,20+,21+,22-,23-,24-,25-,26-,27+,28+,30-,31-,34+,35+,36+,37-/m0/s1
Isomeric Smiles: CC(=O)O[C@@H]([C@H]1C[C@H]([C@H]2[C@@H](O1)C(=O)[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)CO)C(C)(C)O
Cas Id
Ob Score
Mol Logp: 2.5072
Num H Donors: 5
Num H Acceptors: 11
Num Rotatable Bonds: 6
Drug Likeness: 0.2070
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cimiracemoside E

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cimiracemoside E

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cimiracemoside e

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cimiracemoside e

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

总状升麻

Role

TCM_name

Source

TCMBank

Preferred

Name

ZONG ZHUANG SHENG MA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Racemose Bugbane*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

290821-40-8

Role

alias

Source

itcmdb_public

Preferred

Name

290821-40-8

Role

alias

Source

HERB_v2

Preferred

Name

9,19-Cyclolanostan-15-one, 24-(acetyloxy)-16,23-epoxy-21,25-dihydroxy-3-(beta-D-xylopyranosyloxy)-, (3beta,16beta,23R,24S)-

Role

alias

Source

itcmdb_public

Preferred

Name

9,19-Cyclolanostan-15-one, 24-(acetyloxy)-16,23-epoxy-21,25-dihydroxy-3-(beta-D-xylopyranosyloxy)-, (3beta,16beta,23R,24S)-

Role

alias

Source

HERB_v2

Preferred

Name

Cimiracemoside E, (-)-

Role

alias

Source

itcmdb_public

Preferred

Name

Cimiracemoside E, (-)-

Role

alias

Source

HERB_v2

Preferred

Name

M5H3G60RPD

Role

alias

Source

itcmdb_public

Preferred

Name

M5H3G60RPD

Role

alias

Source

HERB_v2

Preferred

Name

Q27283514

Role

alias

Source

itcmdb_public

Preferred

Name

Q27283514

Role

alias

Source

HERB_v2

Preferred

Name

UNII-M5H3G60RPD

Role

alias

Source

HERB_v2

Preferred

Name

UNII-M5H3G60RPD

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

总状升麻ZONG ZHUANG SHENG MARacemose Bugbane*290821-40-89,19-Cyclolanostan-15-one, 24-(acetyloxy)-16,23-epoxy-21,25-dihydroxy-3-(beta-D-xylopyranosyloxy)-, (3beta,16beta,23R,24S)-Cimiracemoside E, (-)-M5H3G60RPDQ27283514UNII-M5H3G60RPD

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN020605

Tcmid

3666

Pub Chem

91827210

Tcmbank

TCMBANKIN047255

Etcm Ingredient

Cimiracemoside E

Itcmdb Generated

ITX-INGREDIENT-210D6E69E0FB

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C37H58O11/c1-18(39)46-30(33(4,5)44)21-14-19(15-38)25-28(47-21)29(43)35(7)23-9-8-22-32(2,3)24(48-31-27(42)26(41)20(40)16-45-31)10-11-36(22)17-37(23,36)13-12-34(25,35)6/h19-28,30-31,38,40-42,44H,8-17H2,1-7H3/t19-,20+,21+,22-,23-,24-,25-,26-,27+,28+,30-,31-,34+,35+,36+,37-/m0/s1

Mol Wt

678.8600000000005

Mol Log P

2.507200000000002

In Ch Ikey

WBQXCIWJYDQQNN-VNAQBZDGSA-N

Tcm Name

总状升麻

Tcm Name2

ZONG ZHUANG SHENG MA

Mol2 Path

/TCM_database/2007_3d_all/03666.mol2

Reference

1521, 4291

Num Hdonors

Tcm Name En

Racemose Bugbane*

Drug Likeness

0.207

Num Hacceptors

Isomeric Smiles

CC(=O)O[C@@H]([C@H]1C[C@H]([C@H]2[C@@H](O1)C(=O)[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)CO)C(C)(C)O

Canonical Smiles

CC(=O)OC(C1CC(C2C(O1)C(=O)C3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)C)C)CO)C(C)(C)O

Herb Alias Names

Cimiracemoside E, (-)-UNII-M5H3G60RPDM5H3G60RPD290821-40-89,19-Cyclolanostan-15-one, 24-(acetyloxy)-16,23-epoxy-21,25-dihydroxy-3-(beta-D-xylopyranosyloxy)-, (3beta,16beta,23R,24S)-Q272835149,19-CYCLOLANOSTAN-15-ONE, 24-(ACETYLOXY)-16,23-EPOXY-21,25-DIHYDROXY-3-(.BETA.-D-XYLOPYRANOSYLOXY)-, (3.BETA.,16.BETA.,23R,24S)-

Molecular Weight

662.400

Molecular Weight

678.8 g/mol

Molecular Formula

C37H58O10

Molecular Formula

C37H58O11

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.787

Quantitative Estimate Of Drug Likeness（Qed）

0.254