ITCMDBv1
IngredientID 36231

Uttroside b

C56H94O28

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36231
Core Entity Id
43464
Source Entity Count
1
Preferred Name
Uttroside b
Name En
Pubchem Id
44566638
Smiles Canonical
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
Molecular Formula
C56H94O28
Molecular Weight
1215.3400
Inchikey
FJLUJBDSFBGOPL-YOKUEUOXSA-N
Inchi
InChI=1S/C56H94O28/c1-21(19-74-49-43(70)39(66)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-51-45(72)41(68)46(33(18-60)80-51)81-53-48(83-52-44(71)40(67)37(64)31(16-58)78-52)47(38(65)32(17-59)79-53)82-50-42(69)35(62)28(61)20-75-50/h21-53,57-73H,5-20H2,1-4H3/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-/m1/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)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)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
-5.4917
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
Uttroside B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Uttroside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Uttroside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Uttroside B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Uttroside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Uttroside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
晚香玉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WAN XIANG YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tuberose
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
88048-09-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
88048-09-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL499185
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL499185
Role
alias
Source
HERB_v2
Preferred
No
Name
QK6VN86E3T
Role
alias
Source
itcmdb_public
Preferred
No
Name
QK6VN86E3T
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-QK6VN86E3T
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-QK6VN86E3T
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Galactopyranoside, (3beta,5alpha,22alpha,25R)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurostan-3-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl-(1->3))-o-beta-D-glucopyranosyl-(1->4)-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Galactopyranoside, (3beta,5alpha,22alpha,25R)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurostan-3-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl-(1->3))-o-beta-D-glucopyranosyl-(1->4)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Protodesgalactotigonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
protodesgalactotigonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3I(2),5I+/-,25R)-26-(I(2)-D-Glucopyranosyloxy)-22-hydroxyfurostan-3-yl O-I(2)-D-glucopyranosyl-(1a2)-O-[I(2)-D-xylopyranosyl-(1a3)]-O-I(2)-D-glucopyranosyl-(1a4)-I(2)-D-galactopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
126643-25-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2271376
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601099363
Role
alias
Source
HERB_v2
Preferred
No
Name
TIMOSAPONIN I2
Role
alias
Source
HERB_v2
Preferred
No
Name
Furostane-3,22,26-triol; (3beta,5alpha,22alpha,25r)-form,3-o-[beta-d-glucopyranosyl-(1→2)-[beta-d-xylopyranosyl-(1→3)]-beta-d-glucopyranosyl-(1→4)-beta-d-galactopyranoside],26-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

晚香玉WAN XIANG YUTuberose88048-09-3CHEMBL499185QK6VN86E3TUNII-QK6VN86E3Tbeta-D-Galactopyranoside, (3beta,5alpha,22alpha,25R)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurostan-3-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl-(1->3))-o-beta-D-glucopyranosyl-(1->4)-Protodesgalactotigonin(3I(2),5I+/-,25R)-26-(I(2)-D-Glucopyranosyloxy)-22-hydroxyfurostan-3-yl O-I(2)-D-glucopyranosyl-(1a2)-O-[I(2)-D-xylopyranosyl-(1a3)]-O-I(2)-D-glucopyranosyl-(1a4)-I(2)-D-galactopyranoside126643-25-2CHEMBL2271376DTXSID601099363TIMOSAPONIN I2Furostane-3,22,26-triol; (3beta,5alpha,22alpha,25r)-form,3-o-[beta-d-glucopyranosyl-(1→2)-[beta-d-xylopyranosyl-(1→3)]-beta-d-glucopyranosyl-(1→4)-beta-d-galactopyranoside],26-o-beta-d-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Cas
88048-09-3
Herb
HBIN047653HBIN040917HBIN026914
Npass
NPC284104NPC98018
Tcmid
222703725417958
Sym Map
SMIT27377SMIT17343
Tcm Id
4250
Pub Chem
4456663876319738
Tcmbank
TCMBANKIN044678TCMBANKIN039360TCMBANKIN060359
Etcm Ingredient
Uttroside BProtodesgalactotigonin
Itcmdb Generated
ITX-INGREDIENT-61839575414AITX-INGREDIENT-D47D30A29C02ITX-INGREDIENT-AE65401A8ECB

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C56H94O28/c1-21(19-74-49-43(70)39(66)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-51-45(72)41(68)46(33(18-60)80-51)81-53-48(83-52-44(71)40(67)37(64)31(16-58)78-52)47(38(65)32(17-59)79-53)82-50-42(69)35(62)28(61)20-75-50/h21-53,57-73H,5-20H2,1-4H3/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-/m1/s1
Mol Wt
1215.340000000001
Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
Mol Log P
-5.491699999999993
Version
v2
In Ch Ikey
FJLUJBDSFBGOPL-YOKUEUOXSA-N
Suppress
0
Tcm Name
晚香玉
Tcm Name2
WAN XIANG YU
Mol2 Path
/TCM_database/2007_3d_all/22286.mol2
Reference
3002
Num Hdonors
17
Tcm Name En
Tuberose
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)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)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)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
Herb Alias Names
QK6VN86E3T88048-09-3UNII-QK6VN86E3Tbeta-D-Galactopyranoside, (3beta,5alpha,22alpha,25R)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurostan-3-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl-(1->3))-o-beta-D-glucopyranosyl-(1->4)-.BETA.-D-GALACTOPYRANOSIDE, (3.BETA.,5.ALPHA.,22.ALPHA.,25R)-26-(.BETA.-D-GLUCOPYRANOSYLOXY)-22-HYDROXYFUROSTAN-3-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-XYLOPYRANOSYL-(1->3))-O-.BETA.-D-GLUCOPYRANOSYL-(1->4)-CHEMBL499185
Molecular Weight
1214.590
Molecular Weight
1215.3 g/mol
Molecular Formula
C56H94O28
Molecular Formula
C56H94O28
Molecular Formula
C56H94O28
Num Rotatable Bonds
18
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.057