ITCMDBv1
IngredientID 32653

Sarsasapogenin 3-o-4g-rhamnosylsophoroside

C45H74O17

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32653
Core Entity Id
39485
Source Entity Count
1
Preferred Name
Sarsasapogenin 3-o-4g-rhamnosylsophoroside
Name En
Pubchem Id
441896
Smiles Canonical
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)OC1
Molecular Formula
C45H74O17
Molecular Weight
887.0700
Inchikey
BCUDKRWNGQAFLF-PJFZGHSASA-N
Inchi
InChI=1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-41-36(53)34(51)32(49)28(16-46)58-41)37(54)38(29(17-47)59-42)60-40-35(52)33(50)31(48)21(3)56-40/h19-42,46-54H,6-18H2,1-5H3/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+/m0/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)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)OC1
Cas Id
84633-34-1
Ob Score
25.8630
Mol Logp
0.2940
Num H Donors
9
Num H Acceptors
17
Num Rotatable Bonds
8
Drug Likeness
0.1490
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Sarsasapogenin 3-O-4G-Rhamnosylsophoroside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sarsasapogenin 3-O-4G-rhamnosyl-sophoroside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sarsasapogenin 3-O-4G-rhamnosylsophoroside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sarsasapogenin 3-o-4g-rhamnosylsophoroside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sarsasapogenin 3-o-4g-rhamnosylsophoroside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
弯曲天门冬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WAN QU TIAN MEN DONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
curillus Asparagus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,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]oxy-5-[(2S,3R,4S,5S,6R)-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
No
Name
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,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]oxy-5-[(2S,3R,4S,5S,6R)-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
No
Name
113982-32-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
113982-32-4
Role
alias
Source
HERB_v2
Preferred
No
Name
84633-34-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
84633-34-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Asparanin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Asparanin B
Role
alias
Source
HERB_v2
Preferred
No
Name
C08912
Role
alias
Source
HERB_v2
Preferred
No
Name
C08912
Role
alias
Source
itcmdb_public
Preferred
No
Name
Curillin H
Role
alias
Source
itcmdb_public
Preferred
No
Name
Curillin H
Role
alias
Source
HERB_v2
Preferred
No
Name
Shatavarin IV
Role
alias
Source
HERB_v2
Preferred
No
Name
Shatavarin IV
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-Z905922Y1P
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-Z905922Y1P
Role
alias
Source
HERB_v2
Preferred
No
Name
Z905922Y1P
Role
alias
Source
itcmdb_public
Preferred
No
Name
Z905922Y1P
Role
alias
Source
HERB_v2
Preferred
No
Name
Sarsasapogenin 3-O-4-Rhamnosyl-Sophoroside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sarsasapogenin 3-O-4-rhamnosyl-sophoroside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sarsasapogenin 3-o-4-rhamnosyl-sophoroside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
CuriIIus Asparagus*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Sarsasapogenin 3-O-4G-rhamnosyl-sophoroside弯曲天门冬WAN QU TIAN MEN DONGcurillus Asparagus*(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,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]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol113982-32-484633-34-1Asparanin BC08912Curillin HShatavarin IVUNII-Z905922Y1PZ905922Y1PSarsasapogenin 3-O-4-Rhamnosyl-SophorosideCuriIIus Asparagus*

Cross References

Trusted external identifiers retained for this final record.

Cas
84633-34-1
Herb
HBIN043198HBIN017113HBIN043199HBIN043200
Tcmid
18771937625329
Tcmsp
MOL004504
Sym Map
SMIT06418SMIT18832
Pub Chem
441896
Tcmbank
TCMBANKIN009729TCMBANKIN060515TCMBANKIN044759
Etcm Ingredient
Sarsasapogenin 3-O-4G-rhamnosylsophorosideSarsasapogenin 3-O-4-rhamnosyl-sophoroside
Itcmdb Generated
ITX-INGREDIENT-0C095F11C1BCITX-INGREDIENT-C266550326A7ITX-INGREDIENT-57C15F0D7606

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-41-36(53)34(51)32(49)28(16-46)58-41)37(54)38(29(17-47)59-42)60-40-35(52)33(50)31(48)21(3)56-40/h19-42,46-54H,6-18H2,1-5H3/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+/m0/s1
Mol Wt
887.0700000000006
Cas Id
84633-34-1
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)OC1
Mol Log P
0.2940000000000078
Version
v1,v2
In Ch Ikey
BCUDKRWNGQAFLF-PJFZGHSASA-N
Ob Score
25.86325.86306552
Suppress
0
Tcm Name
弯曲天门冬
Tcm Name2
WAN QU TIAN MEN DONG
Mol2 Path
/TCM_database/2007_3d_all/19391.mol2
Reference
658
Num Hdonors
9
Tcm Name En
curillus Asparagus*
Drug Likeness
0.149
Num Hacceptors
17
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)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)OC1
Molecule Weight
887.19
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)OC1
Herb Alias Names
Shatavarin IVAsparanin B84633-34-1Curillin H113982-32-4Z905922Y1P(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,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]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triolUNII-Z905922Y1PC08912
Molecular Weight
886.490
Molecular Weight
887.06
Molecular Formula
C45H74O17
Molecular Formula
C45H74O17
Molecular Formula
C45H74O17
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.149