IngredientID 27466

Neotigogenin-3-o-beta-d-glucopyranosyl(1→2)-beta-d-glucopyranosyl(1→4)-beta-d-galactopyrano-side

C45H74O18

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27466
Core Entity Id: 33715
Source Entity Count: 1
Preferred Name: Neotigogenin-3-o-beta-d-glucopyranosyl(1→2)-beta-d-glucopyranosyl(1→4)-beta-d-galactopyrano-side
Name En
Pubchem Id: 3043599
Smiles Canonical: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)OC1
Molecular Formula: C45H74O18
Molecular Weight: 903.0690
Inchikey: JNTJNUDLVQQYGM-FTILQGHWSA-N
Inchi: InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(55)35(53)38(29(17-48)60-40)61-42-39(34(52)32(50)28(16-47)59-42)62-41-36(54)33(51)31(49)27(15-46)58-41/h19-42,46-55H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)OC1
Cas Id
Ob Score
Mol Logp: -0.7336
Num H Donors: 10
Num H Acceptors: 18
Num Rotatable Bonds: 9
Drug Likeness: 0.1280
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Neotigogenin-3-o-beta-d-glucopyranosyl(1→2)-beta-d-glucopyranosyl(1→4)-beta-d-galactopyrano-side

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Neotigogenin-3-o-beta-d-glucopyranosyl(1→2)-beta-d-glucopyranosyl(1→4)-beta-d-galactopyrano-side

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

55826-88-5

Role

alias

Source

HERB_v2

Preferred

Name

55826-88-5

Role

alias

Source

itcmdb_public

Preferred

Name

Yuccoside C

Role

alias

Source

HERB_v2

Preferred

Name

Yuccoside C

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-Glucopyranoside, (3-beta,5-beta,25S)-spirostan-3-yl O-alpha-D-galactopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-4)-

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranoside, (3-beta,5-beta,25S)-spirostan-3-yl O-alpha-D-galactopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-4)-

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(2R,3R,4S,5R,6R)-2-((2S,3R,4S,5S,6R)-2-((2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-((1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-yl)oxyoxan-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol55826-88-5Yuccoside Cbeta-D-Glucopyranoside, (3-beta,5-beta,25S)-spirostan-3-yl O-alpha-D-galactopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-4)-

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN036751

Tcmid

15455

Pub Chem

3043599

Tcmbank

TCMBANKIN060517

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(55)35(53)38(29(17-48)60-40)61-42-39(34(52)32(50)28(16-47)59-42)62-41-36(54)33(51)31(49)27(15-46)58-41/h19-42,46-55H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-/m1/s1

Mol Wt

903.0690000000006

Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)OC1

Mol Log P

-0.7335999999999914

In Ch Ikey

JNTJNUDLVQQYGM-FTILQGHWSA-N

Num Hdonors

Drug Likeness

0.128

Num Hacceptors

Isomeric Smiles

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)OC1

Canonical Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)OC1

Herb Alias Names

Yuccoside Cbeta-D-Glucopyranoside, (3-beta,5-beta,25S)-spirostan-3-yl O-alpha-D-galactopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-4)-55826-88-5beta-D-Glucopyranoside, (3beta,5beta,25S)-spirostan-3-yl O-alpha-D-galactopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-4)-(2R,3R,4S,5R,6R)-2-((2S,3R,4S,5S,6R)-2-((2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-((1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-yl)oxyoxan-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol(2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Molecular Formula

C45H74O18

Molecular Formula

C45H74O18

Num Rotatable Bonds