IngredientID 27088

Nagilactoside a

C25H34O11

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27088
Core Entity Id: 33296
Source Entity Count: 1
Preferred Name: Nagilactoside a
Name En
Pubchem Id: 132427598
Smiles Canonical: CC(C)C1=C2C(C3C4C(C2=CC(=O)O1)(CC(CC4(C(=O)O3)C)OC5C(C(C(C(O5)CO)O)O)O)C)O
Molecular Formula: C25H34O11
Molecular Weight: 510.5360
Inchikey: WXRVPRKVIDFJHO-IPOAMJBUSA-N
Inchi: InChI=1S/C25H34O11/c1-9(2)19-14-11(5-13(27)35-19)24(3)6-10(7-25(4)21(24)20(16(14)29)36-23(25)32)33-22-18(31)17(30)15(28)12(8-26)34-22/h5,9-10,12,15-18,20-22,26,28-31H,6-8H2,1-4H3/t10-,12-,15-,16-,17+,18-,20?,21-,22-,24-,25+/m1/s1
Isomeric Smiles: CC(C)C1=C2[C@H](C3[C@@H]4[C@@](C2=CC(=O)O1)(C[C@H](C[C@@]4(C(=O)O3)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O
Cas Id
Ob Score
Mol Logp: -0.4053
Num H Donors: 5
Num H Acceptors: 11
Num Rotatable Bonds: 4
Drug Likeness: 0.3330
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Nagilactoside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Nagilactoside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

nagilactoside a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

128309-02-4

Role

alias

Source

HERB_v2

Preferred

Name

128309-02-4

Role

alias

Source

itcmdb_public

Preferred

Name

4H,9H-Furo(2',3',4':4,5)naphtho(2,1-c)pyran-4,9-dione, 2-(beta-D-glucopyranosyloxy)-1,2,3,3a,5a,6,10b,10c-octahydro-6-hydroxy-3a,10b-dimethyl-7-(1-methylethyl)-, (2R,3aS,5aS,6R,10bS,10cR)-

Role

alias

Source

HERB_v2

Preferred

Name

4H,9H-Furo(2',3',4':4,5)naphtho(2,1-c)pyran-4,9-dione, 2-(beta-D-glucopyranosyloxy)-1,2,3,3a,5a,6,10b,10c-octahydro-6-hydroxy-3a,10b-dimethyl-7-(1-methylethyl)-, (2R,3aS,5aS,6R,10bS,10cR)-

Role

alias

Source

itcmdb_public

Preferred

Name

4H,9H-Furo(2',3',4':4,5)naphtho(2,1-c)pyran-4,9-dione, 2-(beta-D-glucopyranosyloxy)-1,2,3,3a,5a,6,10b,10c-octahydro-6-hydroxy-3a,10b-dimethyl-7-(1-methylethyl)-, (2R-(2alpha,3aalpha,5aalpha,6beta,10bbeta,10calpha))-

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

128309-02-44H,9H-Furo(2',3',4':4,5)naphtho(2,1-c)pyran-4,9-dione, 2-(beta-D-glucopyranosyloxy)-1,2,3,3a,5a,6,10b,10c-octahydro-6-hydroxy-3a,10b-dimethyl-7-(1-methylethyl)-, (2R,3aS,5aS,6R,10bS,10cR)-4H,9H-Furo(2',3',4':4,5)naphtho(2,1-c)pyran-4,9-dione, 2-(beta-D-glucopyranosyloxy)-1,2,3,3a,5a,6,10b,10c-octahydro-6-hydroxy-3a,10b-dimethyl-7-(1-methylethyl)-, (2R-(2alpha,3aalpha,5aalpha,6beta,10bbeta,10calpha))-

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN036284

Tcmid

15228

Pub Chem

132427598

Tcmbank

TCMBANKIN047754

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C25H34O11/c1-9(2)19-14-11(5-13(27)35-19)24(3)6-10(7-25(4)21(24)20(16(14)29)36-23(25)32)33-22-18(31)17(30)15(28)12(8-26)34-22/h5,9-10,12,15-18,20-22,26,28-31H,6-8H2,1-4H3/t10-,12-,15-,16-,17+,18-,20?,21-,22-,24-,25+/m1/s1

Mol Wt

510.5360000000002

Smiles

CC(C)C1=C2C(C3C4C(C2=CC(=O)O1)(CC(CC4(C(=O)O3)C)OC5C(C(C(C(O5)CO)O)O)O)C)O

Mol Log P

-0.4052999999999988

In Ch Ikey

WXRVPRKVIDFJHO-IPOAMJBUSA-N

Mol2 Path

/TCM_database/2007_3d_all/15236.mol2

Reference

2598

Num Hdonors

Drug Likeness

0.333

Num Hacceptors

Isomeric Smiles

CC(C)C1=C2[C@H](C3[C@@H]4[C@@](C2=CC(=O)O1)(C[C@H](C[C@@]4(C(=O)O3)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O

Canonical Smiles

CC(C)C1=C2C(C3C4C(C2=CC(=O)O1)(CC(CC4(C(=O)O3)C)OC5C(C(C(C(O5)CO)O)O)O)C)O

Herb Alias Names

Molecular Weight

510.5 g/mol

Molecular Formula

C25H34O11

Molecular Formula

C25H34O11

Num Rotatable Bonds