IngredientID 26882

Mussaenoside

C17H26O10

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Herb: 4Ingredient: 1Target: 3Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 26882
Core Entity Id: 33072
Source Entity Count: 1
Preferred Name: Mussaenoside
Name En
Pubchem Id: 182423
Smiles Canonical: CC1(CCC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O
Molecular Formula: C17H26O10
Molecular Weight: 390.3850
Inchikey: XBGJTRDIWPEIMG-DUMNYRKASA-N
Inchi: InChI=1S/C17H26O10/c1-17(23)4-3-7-8(14(22)24-2)6-25-15(10(7)17)27-16-13(21)12(20)11(19)9(5-18)26-16/h6-7,9-13,15-16,18-21,23H,3-5H2,1-2H3/t7-,9-,10-,11-,12+,13-,15+,16+,17+/m1/s1
Isomeric Smiles: C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp: -2.0067
Num H Donors: 5
Num H Acceptors: 10
Num Rotatable Bonds: 4
Drug Likeness: 0.3400
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Mussaenoside Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Mussaenoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Mussaenoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Mussaenoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Mussaenoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Mussaenoside Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Mussaenoside acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Mussaenoside acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

四尺四棱草

Role

TCM_name

Source

TCMBank

Preferred

Name

SI CHI SI LENG CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Fourteech Schnabelia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,4aS,7S,7aS)-Methyl 7-hydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

(1S,4aS,7S,7aS)-Methyl 7-hydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

64421-27-8

Role

alias

Source

itcmdb_public

Preferred

Name

64421-27-8

Role

alias

Source

HERB_v2

Preferred

Name

Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-,4a,5,6,7,7a-hexahydro-7-hydroxy-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,7alpha,7aalpha))-

Role

alias

Source

HERB_v2

Preferred

Name

Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-,4a,5,6,7,7a-hexahydro-7-hydroxy-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,7alpha,7aalpha))-

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl (1R,2S,6S,9S)-9-hydroxy-9-methyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-oxabicyclo(4.3.0)non-4-ene-5-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

Methyl (1R,2S,6S,9S)-9-hydroxy-9-methyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-oxabicyclo(4.3.0)non-4-ene-5-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl (1R,4as,7S,7as)-7-hydroxy-7-methyl-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

Methyl (1R,4as,7S,7as)-7-hydroxy-7-methyl-1-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Mussaenoside

Role

alias

Source

itcmdb_public

Preferred

Name

Mussaenoside

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL9056451

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL9056451

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-4-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Mussaenoside Acid四尺四棱草SI CHI SI LENG CAOFourteech Schnabelia(1S,4aS,7S,7aS)-Methyl 7-hydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate64421-27-8Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-,4a,5,6,7,7a-hexahydro-7-hydroxy-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,7alpha,7aalpha))-Methyl (1R,2S,6S,9S)-9-hydroxy-9-methyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-oxabicyclo(4.3.0)non-4-ene-5-carboxylateMethyl (1R,4as,7S,7as)-7-hydroxy-7-methyl-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acidMethyl (1R,4as,7S,7as)-7-hydroxy-7-methyl-1-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylic acidSCHEMBL9056451methyl (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-4-carboxylatemethyl (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN036030HBIN036031

Npass

NPC280528NPC37240

Tcmid

1512538301

Sym Map

SMIT25548

Pub Chem

182423

Tcmbank

TCMBANKIN038628TCMBANKIN059647

Etcm Ingredient

Mussaenoside

Itcmdb Generated

ITX-INGREDIENT-D01ACD9AF3DAITX-INGREDIENT-F7F516217172

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C17H26O10/c1-17(23)4-3-7-8(14(22)24-2)6-25-15(10(7)17)27-16-13(21)12(20)11(19)9(5-18)26-16/h6-7,9-13,15-16,18-21,23H,3-5H2,1-2H3/t7-,9-,10-,11-,12+,13-,15+,16+,17+/m1/s1

Mol Wt

390.385

Smiles

CC1(CCC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O

Mol Log P

-2.006699999999998

Version

In Ch Ikey

XBGJTRDIWPEIMG-DUMNYRKASA-N

Suppress

Tcm Name

四尺四棱草

Tcm Name2

SI CHI SI LENG CAO

Mol2 Path

/TCM_database/2007_3d_all/15133.mol2

Reference

4665

Num Hdonors

Tcm Name En

Fourteech Schnabelia

Drug Likeness

0.34

Num Hacceptors

Isomeric Smiles

C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

Canonical Smiles

CC1(CCC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O

Herb Alias Names

64421-27-8methyl (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylateMethyl (1R,2S,6S,9S)-9-hydroxy-9-methyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-oxabicyclo(4.3.0)non-4-ene-5-carboxylate(1S,4aS,7S,7aS)-Methyl 7-hydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylateCyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-,4a,5,6,7,7a-hexahydro-7-hydroxy-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,7alpha,7aalpha))-Methyl (1R,4as,7S,7as)-7-hydroxy-7-methyl-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acidMethyl (1R,4as,7S,7as)-7-hydroxy-7-methyl-1-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylic acidmethyl (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-4-carboxylateSCHEMBL9056451

Molecular Weight

390.150

Molecular Weight

390.4 g/mol

Molecular Formula

C17H26O10

Molecular Formula

C17H26O10

Molecular Formula

C17H26O10

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.023

Quantitative Estimate Of Drug Likeness（Qed）

0.340