ITCMDBv1
IngredientID 12046

Basellasaponin a

C47H70O21

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12046
Core Entity Id
16557
Source Entity Count
1
Preferred Name
Basellasaponin a
Name En
Pubchem Id
101720817
Smiles Canonical
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C7C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
Molecular Formula
C47H70O21
Molecular Weight
971.0560
Inchikey
JYRSMGIIEWZYRJ-BFIXMZBISA-N
Inchi
InChI=1S/C47H70O21/c1-41(2)13-15-46(39(60)67-36-30(54)29(53)28(52)23(18-48)63-36)16-14-44(5)21(22(46)17-41)7-8-25-42(3)11-10-26(43(4,20-49)24(42)9-12-45(25,44)6)64-37-31(55)32-33(34(65-37)35(56)57)68-47(61,38(58)59)40(66-32)62-19-27(50)51/h7,22-26,28-34,36-37,40,48-49,52-55,61H,8-20H2,1-6H3,(H,50,51)(H,56,57)(H,58,59)/t22-,23+,24+,25+,26-,28+,29-,30+,31+,32+,33-,34-,36-,37+,40-,42-,43-,44+,45+,46-,47-/m0/s1
Isomeric Smiles
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)CO)O[C@H]7[C@@H]([C@@H]8[C@@H]([C@H](O7)C(=O)O)O[C@]([C@H](O8)OCC(=O)O)(C(=O)O)O)O
Cas Id
Ob Score
Mol Logp
0.6437
Num H Donors
10
Num H Acceptors
18
Num Rotatable Bonds
11
Drug Likeness
0.0770
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Basellasaponin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Basellasaponin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Basellasaponin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
basellasaponin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
354552-00-4
Role
alias
Source
HERB_v2
Preferred
No
Name
354552-00-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:192177
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:192177
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201099147
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201099147
Role
alias
Source
itcmdb_public
Preferred
No
Name
I(2)-D-Glucopyranosiduronic acid, (3I(2),4I+/-)-28-(I(2)-D-glucopyranosyloxy)-23-hydroxy-28-oxoolean-12-en-3-yl 3,4-O-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
I(2)-D-Glucopyranosiduronic acid, (3I(2),4I+/-)-28-(I(2)-D-glucopyranosyloxy)-23-hydroxy-28-oxoolean-12-en-3-yl 3,4-O-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranosiduronic acid, (3beta,4alpha)-28-(beta-D-glucopyranosyloxy)-23-hydroxy-28-oxoolean-12-en-3-yl 3,4-O-((1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranosiduronic acid, (3beta,4alpha)-28-(beta-D-glucopyranosyloxy)-23-hydroxy-28-oxoolean-12-en-3-yl 3,4-O-((1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl)-
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

354552-00-4CHEBI:192177DTXSID201099147I(2)-D-Glucopyranosiduronic acid, (3I(2),4I+/-)-28-(I(2)-D-glucopyranosyloxy)-23-hydroxy-28-oxoolean-12-en-3-yl 3,4-O-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl]-beta-D-Glucopyranosiduronic acid, (3beta,4alpha)-28-(beta-D-glucopyranosyloxy)-23-hydroxy-28-oxoolean-12-en-3-yl 3,4-O-((1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017606
Tcmid
2157
Pub Chem
101720817
Tcmbank
TCMBANKIN042433
Etcm Ingredient
Basellasaponin A
Itcmdb Generated
ITX-INGREDIENT-07800706CF98

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C47H70O21/c1-41(2)13-15-46(39(60)67-36-30(54)29(53)28(52)23(18-48)63-36)16-14-44(5)21(22(46)17-41)7-8-25-42(3)11-10-26(43(4,20-49)24(42)9-12-45(25,44)6)64-37-31(55)32-33(34(65-37)35(56)57)68-47(61,38(58)59)40(66-32)62-19-27(50)51/h7,22-26,28-34,36-37,40,48-49,52-55,61H,8-20H2,1-6H3,(H,50,51)(H,56,57)(H,58,59)/t22-,23+,24+,25+,26-,28+,29-,30+,31+,32+,33-,34-,36-,37+,40-,42-,43-,44+,45+,46-,47-/m0/s1
Mol Wt
971.0560000000006
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C7C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
Mol Log P
0.6437000000000079
In Ch Ikey
JYRSMGIIEWZYRJ-BFIXMZBISA-N
Mol2 Path
/TCM_database/2007_3d_all/02157.mol2
Reference
3544
Num Hdonors
10
Drug Likeness
0.077
Num Hacceptors
18
Isomeric Smiles
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)CO)O[C@H]7[C@@H]([C@@H]8[C@@H]([C@H](O7)C(=O)O)O[C@]([C@H](O8)OCC(=O)O)(C(=O)O)O)O
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C7C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
Herb Alias Names
354552-00-4beta-D-Glucopyranosiduronic acid, (3beta,4alpha)-28-(beta-D-glucopyranosyloxy)-23-hydroxy-28-oxoolean-12-en-3-yl 3,4-O-((1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl)-CHEBI:192177DTXSID201099147I(2)-D-Glucopyranosiduronic acid, (3I(2),4I+/-)-28-(I(2)-D-glucopyranosyloxy)-23-hydroxy-28-oxoolean-12-en-3-yl 3,4-O-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl]-
Molecular Weight
970.440
Molecular Weight
971 g/mol
Molecular Formula
C47H70O21
Molecular Formula
C47H70O21
Molecular Formula
C47H70O21
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.037
Quantitative Estimate Of Drug Likeness（Qed）
0.077