IngredientID 854

24-methylcholest-5-enyl-3belta-o-glucopyranoside

C34H58O6

Relationship Network

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 854
Core Entity Id: 4142
Source Entity Count: 1
Preferred Name: 24-methylcholest-5-enyl-3belta-o-glucopyranoside
Name En
Pubchem Id: 46189140
Smiles Canonical: C1([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H] )([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]34[H])C([H])([H])[C@]1([H])O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[H]
Molecular Formula: C34H58O6
Molecular Weight: 562.8320
Inchikey: FWNZEKQVBDXWKA-XIAQYVDQSA-N
Inchi: InChI=1S/C34H58O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h9,19-21,23-32,35-38H,7-8,10-18H2,1-6H3/t20-,21?,23-,24?,25+,26-,27-,28+,29+,30-,31+,32+,33-,34+/m0/s1
Isomeric Smiles: C[C@@H](CCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C
Cas Id
Ob Score: 20.4910
Mol Logp: 5.4589
Num H Donors: 4
Num H Acceptors: 6
Num Rotatable Bonds: 8
Drug Likeness: 0.2930
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

24-Methylcholest-5-Enyl-3Belta-O-Glucopyranoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

24-Methylcholest-5-enyl-3belta-O-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

24-Methylcholest-5-enyl-3belta-O-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

24-methylcholest-5-enyl-3belta-o-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

24-methylcholest-5-enyl-3belta-o-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

芡实根

Role

TCM_name

Source

TCMBank

Preferred

Name

QIAN SHI GEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Gordon EuryaIe Root

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

芡实根QIAN SHI GENGordon EuryaIe Root

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN004440

Tcmid

1423325499

Tcmsp

MOL005434

Sym Map

SMIT01126

Pub Chem

46189140

Tcmbank

TCMBANKIN023504

Etcm Ingredient

24-Methylcholest-5-enyl-3belta-O-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-58BE2D3038A5ITX-INGREDIENT-B3868B2AA671

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C34H58O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h9,19-21,23-32,35-38H,7-8,10-18H2,1-6H3/t20-,21?,23-,24?,25+,26-,27-,28+,29+,30-,31+,32+,33-,34+/m0/s1

Mol Wt

562.8320000000002

Smiles

C1([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H] )([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]34[H])C([H])([H])[C@]1([H])O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[H]

Mol Log P

5.458900000000008

Version

v1,v2

In Ch Ikey

FWNZEKQVBDXWKA-XIAQYVDQSA-N

Ob Score

20.49120.49132304

Suppress

Tcm Name

芡实根

Tcm Name2

QIAN SHI GEN

Mol2 Path

/TCM_database/2003_3d_all/5557.mol2

Reference

1509

Num Hdonors

Tcm Name En

Gordon EuryaIe Root

Drug Likeness

0.293

Num Hacceptors

Isomeric Smiles

C[C@@H](CCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C

Molecule Weight

562.92

Canonical Smiles

CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C

Molecular Weight

562.420

Molecule Formula

C34H58O6

Molecular Formula

C34H58O6

Molecular Formula

C34H58O6

Molecular Formula

C34H58O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.188

Quantitative Estimate Of Drug Likeness（Qed）

0.293