ITCMDBv1
IngredientID 16615

Deltonin

C27H42O3

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Herb: 12Ingredient: 1Target: 7Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16615
Core Entity Id
21637
Source Entity Count
1
Preferred Name
Deltonin
Name En
Pubchem Id
124518071
Smiles Canonical
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1
Molecular Formula
C27H42O3
Molecular Weight
414.6300
Inchikey
OLAMGHNQGZIWHZ-YIKYYZBWSA-N
Inchi
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24+,25-,26-,27+/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=C6[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)CO)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1
Cas Id
99661-97-9
Ob Score
14.1475
Mol Logp
0.2141
Num H Donors
1
Num H Acceptors
17
Num Rotatable Bonds
0
Drug Likeness
0.1480
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Zingiberoside A3_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Deltonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deltonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deltonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Deltonin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Deltonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Zingiberoside A3
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Zingiberoside A3
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Zingiberoside A3
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zingiberoside A3_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Zingiberoside A3_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zingiberoside a3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zingiberoside a3
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zingiberoside a3_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zingiberoside a3_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
盾叶薯蓣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUN YE SHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Peltate Yam
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-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,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-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
(3beta,25R)-Spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-4))-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,25R)-Spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-4))-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,25R)-SPIROST-5-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->4))-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-.BETA.-D-GLUCOPYRANOSYL(1->4)-(.ALPHA.-L-RHAMNOPYRANOSYL(1->2))-.BETA.-D-GLUCOPYRANOSIDE-DIOSGENIN
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-.BETA.-D-GLUCOPYRANOSYL(1->4)-(.ALPHA.-L-RHAMNOPYRANOSYL(1->2))-.BETA.-D-GLUCOPYRANOSIDE-DIOSGENIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
39Y54R152I
Role
alias
Source
itcmdb_public
Preferred
No
Name
39Y54R152I
Role
alias
Source
HERB_v2
Preferred
No
Name
55659-75-1
Role
alias
Source
HERB_v2
Preferred
No
Name
55659-75-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4389
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4389
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deltonin
Role
alias
Source
HERB_v2
Preferred
No
Name
Deltonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-39Y54R152I
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-39Y54R152I
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-4))-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Zingiberoside A3_QtZingiberoside A3盾叶薯蓣DUN YE SHU YUPeltate Yam(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-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(3beta,25R)-Spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-4))-beta-D-glucopyranoside.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,25R)-SPIROST-5-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->4))-3-O-.BETA.-D-GLUCOPYRANOSYL(1->4)-(.ALPHA.-L-RHAMNOPYRANOSYL(1->2))-.BETA.-D-GLUCOPYRANOSIDE-DIOSGENIN39Y54R152I55659-75-1CHEBI:4389UNII-39Y54R152Ibeta-D-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-4))-

Cross References

Trusted external identifiers retained for this final record.

Cas
99661-97-9
Herb
HBIN023216HBIN023218HBIN048996HBIN048997
Npass
NPC150372NPC93991
Tcmid
22989308525039
Tcmsp
MOL002517MOL002518
Sym Map
SMIT04736SMIT04737SMIT14976SMIT18282SMIT19159
Pub Chem
124518071441884
Tcmbank
TCMBANKIN021113TCMBANKIN044546TCMBANKIN057622TCMBANKIN060500
Etcm Ingredient
DeltoninZingiberoside A3
Itcmdb Generated
ITX-INGREDIENT-22855DEC31EBITX-INGREDIENT-271995D90AE0ITX-INGREDIENT-2DE7EFD8DB7CITX-INGREDIENT-301A3DF6991AITX-INGREDIENT-48C4A3F6D525

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24+,25-,26-,27+/m0/s1InChI=1S/C45H72O17/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(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,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
414.6300000000002885.0540000000007
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1O1C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[C@@]([H])(C([H])([H])[H])[C@@]([H])([C@]3(C([H])([H])[H])[C@]([H])([C@]([H])(C([H])([H])C([H])=C(C([H])([H])[C@@]([H])(O[C@@]4([H]) [C@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O5)[C@@]([H])(O[H])[C@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H ])O[H])O6)[C@@]([H])(C([H])([H])O[H])O4)C([H])([H])C7([H])[H])[C@]78C([H])([H])[H])[C@]8([H])C([H])([H])C3([H])[H])C9([H])[H])[C@@]9([H])O2
Mol Log P
0.21410000000000665.713900000000007
Version
v1,v2
In Ch Ikey
OLAMGHNQGZIWHZ-YIKYYZBWSA-NWQLVFSAGQJTQCK-UXJWKCQKSA-N
Ob Score
14.1475096914.1475114.14827.63757927.6375791927.638
Suppress
01
Tcm Name
盾叶薯蓣鱼儿七
Tcm Name2
DUN YE SHU YUYU ER QI
Mol2 Path
/TCM_database/2003_3d_all/9110.mol2/TCM_database/2007_3d_all/05040.mol2
Reference
6, 10, 658, 2165901, 1051
Num Hdonors
19
Tcm Name En
Peltate Yam Whiteflower Trillium
Drug Likeness
0.1480.516
Num Hacceptors
173
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=C6[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)CO)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1C[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=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1
Molecule Weight
414.69885.17
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1
Herb Alias Names
55659-75-139Y54R152ICHEBI:4389(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-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-39Y54R152I(3beta,25R)-Spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-4))-beta-D-glucopyranoside.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,25R)-SPIROST-5-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->4))-3-O-.BETA.-D-GLUCOPYRANOSYL(1->4)-(.ALPHA.-L-RHAMNOPYRANOSYL(1->2))-.BETA.-D-GLUCOPYRANOSIDE-DIOSGENINbeta-D-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-4))-
Molecular Weight
884.480
Molecular Weight
885 g/mol885.04
Molecule Formula
C45H72O17
Molecular Formula
C45H72O17
Molecular Formula
C45H72O17
Molecular Formula
C27H42O3C45H72O17
Num Rotatable Bonds
08
Link Ingredient Id
4736.0
Fda Maximum Daily Dose (Fdamdd)
0.0190.052
Quantitative Estimate Of Drug Likeness（Qed）
0.148