IngredientID 11060

Protogracillin

C51H84O23

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Herb: 9Ingredient: 1Target: 2Links: 11

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11060
Core Entity Id: 15458
Source Entity Count: 1
Preferred Name: Protogracillin
Name En
Pubchem Id: 118701247
Smiles Canonical: CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
Molecular Formula: C51H84O23
Molecular Weight: 1065.2100
Inchikey: GMCGZPQYTRHQRU-DKWQWWTLSA-N
Inchi: InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3
Isomeric Smiles: CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
Cas Id: 54848-30-5
Ob Score: 10.1326
Mol Logp: -3.0073
Num H Donors: 14
Num H Acceptors: 23
Num Rotatable Bonds: 15
Drug Likeness: 0.0730
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Protogracillin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Protogracillin_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Trigofoenoside D

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Furost-5-ene-3,22,26-triol; (3beta,22r,25r)-form,3-o-[alpha-l-rhamnopyranosyl-(1→2)-[beta-d-glucopyranosyl-(1→3)]-beta-d-glucopyranoside],26-o-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Furost-5-ene-3,22,26-triol; (3beta,22r,25r)-form,3-o-[alpha-l-rhamnopyranosyl-(1→2)-[beta-d-glucopyranosyl-(1→3)]-beta-d-glucopyranoside],26-o-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Protogracillin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Protogracillin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Protogracillin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Protogracillin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Protogracillin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Protogracillin (II)

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Protogracillin (II)

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Protogracillin(ii)

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Protogracillin(ii)

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Protogracillin_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Protogracillin_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Protogracillin_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Trigofoenoside D

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Trigofoenoside D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Trigofoenoside d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Trigofoenoside d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

protogracillin_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

trigofoenoside d

Role

preferred

Source

TCMBank

Preferred

Yes

Name

山萆薢;小花盾叶薯蓣;樟柳头;刺蒺藜

Role

TCM_name

Source

TCMBank

Preferred

Name

樟柳头

Role

TCM_name

Source

TCMBank

Preferred

Name

SHAN BI XIE;XIAO HUA DUN YE SHU YU;ZHANG LIU TOU;CI JI LI

Role

TCM_name2

Source

TCMBank

Preferred

Name

ZHANG LIU TOU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Canereed Spiralflag

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Mountain Yam ;Smal lflower Yam ;Canereed SpiraIfIag;Puncturevine Caltrap

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3beta,22R,25R)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

(3beta,22R,25R)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

(3beta,22alpha,25R)-26-(beta-D-Glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

(3beta,22alpha,25R)-26-(beta-D-Glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

2-(5-hydroxy-6-(hydroxymethyl)-2-((6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutyl)-5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-en-16-yl)oxy)-4-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-3-yl)oxy-6-methyloxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

2-[5-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

2-[5-hydroxy-6-(hydroxymethyl)-2-[hydroxy-trimethyl-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butyl][?]yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

26-(Hexopyranosyloxy)-22-hydroxyfurost-5-en-3-yl 2-O-(6-deoxyhexopyranosyl)-3-O-hexopyranosylhexopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

26-(Hexopyranosyloxy)-22-hydroxyfurost-5-en-3-yl 2-O-(6-deoxyhexopyranosyl)-3-O-hexopyranosylhexopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

54848-30-5

Role

alias

Source

itcmdb_public

Preferred

Name

54848-30-5

Role

alias

Source

HERB_v2

Preferred

Name

C08908

Role

alias

Source

HERB_v2

Preferred

Name

C08908

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:8590

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:8590

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL2071193

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2071193

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID301317279

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID301317279

Role

alias

Source

HERB_v2

Preferred

Name

Ethyl 1-(ethylthio)ethyl disulphide

Role

alias

Source

HERB_v2

Preferred

Name

Ethyl 1-(ethylthio)ethyl disulphide

Role

alias

Source

itcmdb_public

Preferred

Name

Furostane base -2H + O-Hex, O-Hex-Hex-dHex

Role

alias

Source

itcmdb_public

Preferred

Name

Furostane base -2H + O-Hex, O-Hex-Hex-dHex

Role

alias

Source

HERB_v2

Preferred

Name

HY-N4271

Role

alias

Source

HERB_v2

Preferred

Name

HY-N4271

Role

alias

Source

itcmdb_public

Preferred

Name

NSC698788

Role

alias

Source

HERB_v2

Preferred

Name

NSC698788

Role

alias

Source

itcmdb_public

Preferred

Name

Proto-Gracillin

Role

alias

Source

itcmdb_public

Preferred

Name

Protogracillin

Role

alias

Source

HERB_v2

Preferred

Name

p-rotogracillin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Protogracillin_QtTrigofoenoside DFurost-5-ene-3,22,26-triol; (3beta,22r,25r)-form,3-o-[alpha-l-rhamnopyranosyl-(1→2)-[beta-d-glucopyranosyl-(1→3)]-beta-d-glucopyranoside],26-o-beta-d-glucopyranosideProtogracillin (II)Protogracillin(ii)山萆薢;小花盾叶薯蓣;樟柳头;刺蒺藜樟柳头SHAN BI XIE;XIAO HUA DUN YE SHU YU;ZHANG LIU TOU;CI JI LIZHANG LIU TOUCanereed SpiralflagMountain Yam ;Smal lflower Yam ;Canereed SpiraIfIag;Puncturevine Caltrap(3beta,22R,25R)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranoside(3beta,22alpha,25R)-26-(beta-D-Glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-beta-D-glucopyranoside2-(5-hydroxy-6-(hydroxymethyl)-2-((6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutyl)-5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-en-16-yl)oxy)-4-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-3-yl)oxy-6-methyloxane-3,4,5-triol2-[5-hydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol2-[5-hydroxy-6-(hydroxymethyl)-2-[hydroxy-trimethyl-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butyl][?]yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol26-(Hexopyranosyloxy)-22-hydroxyfurost-5-en-3-yl 2-O-(6-deoxyhexopyranosyl)-3-O-hexopyranosylhexopyranoside54848-30-5C08908CHEBI:8590CHEMBL2071193DTXSID301317279Ethyl 1-(ethylthio)ethyl disulphideFurostane base -2H + O-Hex, O-Hex-Hex-dHexHY-N4271NSC698788Proto-Gracillinp-rotogracillin

Cross References

Trusted external identifiers retained for this final record.

Cas

54848-30-5

Herb

HBIN026893HBIN040922HBIN040924HBIN040925HBIN047048

Npass

NPC102016NPC94250

Tcmid

17961216352494231851

Tcmsp

MOL013234MOL013235

Sym Map

SMIT13913SMIT13914SMIT27289

Tcm Id

15324269

Pub Chem

11870124712964965513471519514615915444189245358144469063234967705460905290659367

Tcmbank

TCMBANKIN001009TCMBANKIN038488TCMBANKIN041393TCMBANKIN057019TCMBANKIN060353

Etcm Ingredient

ProtogracillinProtogracillin (II)Trigofoenoside D

Itcmdb Generated

ITX-INGREDIENT-2319080B04D9ITX-INGREDIENT-9AE591A7712DITX-INGREDIENT-9B955754DD29ITX-INGREDIENT-D5EBF113B9C9ITX-INGREDIENT-EA29A96076B8

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1

Mol Wt

1065.21

Cas Id

54848-30-5

Smiles

CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O[C@]1([H])(C([H])([H])[H])[C@@](O[H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)O[C@@]([H])(C([ H])([H])[C@@]([H])([C@]([H])(C([H])([H])C([H])=C(C([H])([H])[C@@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]4([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O4)[C@@]([H])(O[C@@]5([H ])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O5)[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)C([H])([H])C6([H])[H])[C@]67C([H])([H])[H])[C@]7([H])C([H])([H])C8([H])[H])[C @]89C([H])([H])[H])[C@]19[H]

Mol Log P

-3.00729999999998

Version

v1,v2v2

In Ch Ikey

GMCGZPQYTRHQRU-DKWQWWTLSA-NGMCGZPQYTRHQRU-UHFFFAOYSA-N

Ob Score

10.13257910.1325790410.1333.0137206923.0137213.014

Suppress

Tcm Name

山萆薢;小花盾叶薯蓣;樟柳头;刺蒺藜樟柳头

Tcm Name2

SHAN BI XIE;XIAO HUA DUN YE SHU YU;ZHANG LIU TOU;CI JI LIZHANG LIU TOU

Mol2 Path

/TCM_database/2003_3d_all/7066.mol2/TCM_database/2007_3d_all/17975.mol2/TCM_database/2007_3d_all/21651.mol2

Reference

10, 15, 900, 46922458900

Num Hdonors

Tcm Name En

Canereed SpiralflagMountain Yam ;Smal lflower Yam ;Canereed SpiraIfIag;Puncturevine Caltrap

Drug Likeness

0.073

Num Hacceptors

Isomeric Smiles

CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O

Molecule Weight

1065.35432.71

Canonical Smiles

CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O

Molecular Weight

1064.540

Molecular Weight

1065.21065.2 g/mol

Molecular Formula

C51H84O23

Molecular Formula

C51H84O23

Molecular Formula

C51H84O23

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.0020.007

Quantitative Estimate Of Drug Likeness（Qed）

0.073