ITCMDBv1
IngredientID 20511

Glycoside d

C45H74O18

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Herb: 9Ingredient: 1Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20511
Core Entity Id
25980
Source Entity Count
1
Preferred Name
Glycoside d
Name En
Pubchem Id
102062681
Smiles Canonical
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
Molecular Formula
C45H74O18
Molecular Weight
903.0690
Inchikey
KNZSXKKCTOYLSV-VHHWNNOGSA-N
Inchi
InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1-5H3/t19-,20+,21+,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]1[C@H]2[C@H](CC3[C@@]2(CCC4C3CC=C5[C@@]4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
-0.8315
Num H Donors
11
Num H Acceptors
18
Num Rotatable Bonds
12
Drug Likeness
0.1070
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Glycoside D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Glycoside D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glycoside D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glycoside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glycoside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
glycoside D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4R,5R,6S)-2-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(((4S,6R,7S,8R,9S,13R)-6-hydroxy-7,9,13-trimethyl-6-((3R)-3-methyl-4-((2R,3R,4S,5S,6R)-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)oxan-3-yl)oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4R,5R,6S)-2-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(((4S,6R,7S,8R,9S,13R)-6-hydroxy-7,9,13-trimethyl-6-((3R)-3-methyl-4-((2R,3R,4S,5S,6R)-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)oxan-3-yl)oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,25R)-26-(beta-D-Glucopyranosyloxy)-22-hydroxyfuros T-5-en-3-yl-2-O-(6-deox Y-alpha-L-mannopyranospy)-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,25R)-26-(beta-D-Glucopyranosyloxy)-22-hydroxyfuros T-5-en-3-yl-2-O-(6-deox Y-alpha-L-mannopyranospy)-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
55972-80-0
Role
alias
Source
HERB_v2
Preferred
No
Name
55972-80-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, (3beta,25R)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, (3beta,25R)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trigofoenoside A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Trigofoenoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trigofoenoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL1159453
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3R,4R,5R,6S)-2-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(((4S,6R,7S,8R,9S,13R)-6-hydroxy-7,9,13-trimethyl-6-((3R)-3-methyl-4-((2R,3R,4S,5S,6R)-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)oxan-3-yl)oxy-6-methyloxane-3,4,5-triol(3beta,25R)-26-(beta-D-Glucopyranosyloxy)-22-hydroxyfuros T-5-en-3-yl-2-O-(6-deox Y-alpha-L-mannopyranospy)-beta-D-glucopyranoside55972-80-0beta-D-Glucopyranoside, (3beta,25R)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-Trigofoenoside ACHEMBL1159453

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028159HBIN047042
Tcmid
3754921629
Sym Map
SMIT24289SMIT27283
Pub Chem
1020626811513131044078273198950
Tcmbank
TCMBANKIN024287TCMBANKIN045613
Etcm Ingredient
Glycoside DTrigofoenoside A
Itcmdb Generated
ITX-INGREDIENT-87F305ED0A2CITX-INGREDIENT-8A9B49C8B09AITX-INGREDIENT-3D520F20D061ITX-INGREDIENT-51404E1C6FC4

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1-5H3/t19-,20+,21+,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
903.0690000000003
Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
Mol Log P
-0.8314999999999917
Version
v2
In Ch Ikey
KNZSXKKCTOYLSV-VHHWNNOGSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/21645.mol2
Reference
2458
Num Hdonors
11
Drug Likeness
0.107
Num Hacceptors
18
Isomeric Smiles
C[C@H]1[C@H]2[C@H](CC3[C@@]2(CCC4C3CC=C5[C@@]4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
Herb Alias Names
55972-80-0(3beta,25R)-26-(beta-D-Glucopyranosyloxy)-22-hydroxyfuros T-5-en-3-yl-2-O-(6-deox Y-alpha-L-mannopyranospy)-beta-D-glucopyranosidebeta-D-Glucopyranoside, (3beta,25R)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-(2S,3R,4R,5R,6S)-2-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(((4S,6R,7S,8R,9S,13R)-6-hydroxy-7,9,13-trimethyl-6-((3R)-3-methyl-4-((2R,3R,4S,5S,6R)-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)oxan-3-yl)oxy-6-methyloxane-3,4,5-triol(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(4S,6R,7S,8R,9S,13R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-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]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular Weight
794.450
Molecular Weight
903.1 g/mol
Molecular Formula
C42H66O14
Molecular Formula
C45H74O18
Molecular Formula
C45H74O18
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.778
Quantitative Estimate Of Drug Likeness（Qed）
0.137