Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32651
- Core Entity Id
- 39483
- Source Entity Count
- 1
- Preferred Name
- Sarsaparilloside
- Name En
- Pubchem Id
- 441895
- Smiles Canonical
- CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
- Molecular Formula
- C57H96O28
- Molecular Weight
- 1229.3670
- Inchikey
- SUHZCFHVHYUSEP-UVSPAHOSSA-N
- Inchi
- InChI=1S/C57H96O28/c1-21(19-75-50-43(69)40(66)36(62)30(16-58)79-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)78-54-49(84-53-46(72)42(68)38(64)32(18-60)81-53)47(73)48(83-52-45(71)39(65)35(61)23(3)77-52)33(82-54)20-76-51-44(70)41(67)37(63)31(17-59)80-51/h21-54,58-74H,6-20H2,1-5H3/t21-,22-,23-,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+,52-,53-,54+,55-,56-,57+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[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)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -5.1032
- Num H Donors
- 17
- Num H Acceptors
- 28
- Num Rotatable Bonds
- 18
- Drug Likeness
- 0.0570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sarsaparilloside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sarsaparilloside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sarsaparilloside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
sarsaparilloside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,5.BETA.,22.ALPHA.,25S)-26-(.BETA.-D-GLUCOPYRANOSYLOXY)-22-HYDROXYFUROSTAN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->2))-O-(.BETA.-D-GLUCOPYRANOSYL-(1->6))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
24333-07-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
24333-07-1
Role
alias
Source
HERB_v2
Preferred
No
Name
C08911
Role
alias
Source
HERB_v2
Preferred
No
Name
C08911
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9038
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9038
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30331657
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30331657
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108229
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108229
Role
alias
Source
itcmdb_public
Preferred
No
Name
U360IFF89W
Role
alias
Source
itcmdb_public
Preferred
No
Name
U360IFF89W
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-U360IFF89W
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-U360IFF89W
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, (3beta,5beta,22alpha,25S)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurostan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-O-(beta-D-glucopyranosyl-(1->2))-O-(beta-D-glucopyranosyl-(1->6))-
Role
alias
Source
HERB_v2
Preferred
No
Name
灰菝葜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUI BA QIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Grey Greenbrier *
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,5.BETA.,22.ALPHA.,25S)-26-(.BETA.-D-GLUCOPYRANOSYLOXY)-22-HYDROXYFUROSTAN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->2))-O-(.BETA.-D-GLUCOPYRANOSYL-(1->6))-24333-07-1C08911CHEBI:9038DTXSID30331657Q27108229U360IFF89WUNII-U360IFF89Wbeta-D-Glucopyranoside, (3beta,5beta,22alpha,25S)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurostan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-O-(beta-D-glucopyranosyl-(1->2))-O-(beta-D-glucopyranosyl-(1->6))-灰菝葜HUI BA QIAGrey Greenbrier *
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043194
Tcmid
19374
Pub Chem
441895
Tcmbank
TCMBANKIN003526TCMBANKIN057184
Etcm Ingredient
Sarsaparilloside
Itcmdb Generated
ITX-INGREDIENT-A77937D48714ITX-INGREDIENT-0F5C93CC8628
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C57H96O28/c1-21(19-75-50-43(69)40(66)36(62)30(16-58)79-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)78-54-49(84-53-46(72)42(68)38(64)32(18-60)81-53)47(73)48(83-52-45(71)39(65)35(61)23(3)77-52)33(82-54)20-76-51-44(70)41(67)37(63)31(17-59)80-51/h21-54,58-74H,6-20H2,1-5H3/t21-,22-,23-,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+,52-,53-,54+,55-,56-,57+/m0/s1
Mol Wt
1229.367000000001
Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
Mol Log P
-5.103199999999991
In Ch Ikey
SUHZCFHVHYUSEP-UVSPAHOSSA-N
Tcm Name
灰菝葜
Tcm Name2
HUI BA QIA
Mol2 Path
/TCM_database/2003_3d_all/7537.mol2
Reference
658
Num Hdonors
17
Tcm Name En
Grey Greenbrier *
Drug Likeness
0.057
Num Hacceptors
28
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[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)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
Herb Alias Names
24333-07-1UNII-U360IFF89WU360IFF89Wbeta-D-Glucopyranoside, (3beta,5beta,22alpha,25S)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurostan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-O-(beta-D-glucopyranosyl-(1->2))-O-(beta-D-glucopyranosyl-(1->6))-C08911CHEBI:9038DTXSID30331657Q27108229.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,5.BETA.,22.ALPHA.,25S)-26-(.BETA.-D-GLUCOPYRANOSYLOXY)-22-HYDROXYFUROSTAN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->2))-O-(.BETA.-D-GLUCOPYRANOSYL-(1->6))-
Molecular Weight
1228.610
Molecular Weight
1229.4 g/mol
Molecular Formula
C57H96O28
Molecular Formula
C57H96O28
Molecular Formula
C57H96O28
Num Rotatable Bonds
18
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.057