ITCMDBv1
IngredientID 15031

Dioscin

C45H72O16

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 1Herb: 12Ingredient: 1Reference: 11Target: 12Links: 36
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15031
Core Entity Id
19872
Source Entity Count
1
Preferred Name
Dioscin
Name En
Pubchem Id
119245
Smiles Canonical
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]4([H])[C@]([H])(O[C@]5(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[ H])C([H])([H])O5)[C@@]4([H])C([H])([H])[H])C6([H])[H])[C@@]36[H])C([H])([H])[C@@]1([H])O[C@@]7([H])[C@]([H])(O[C@@]([H])([C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]8([H])C([H])([H])[H])O8)[C@@] ([H])(O[H])[C@]([H])(O[C@]([H])(O[C@@]9([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@@]([H])(C([H])([H])O[H])O7
Molecular Formula
C45H72O16
Molecular Weight
869.0550
Inchikey
VNONINPVFQTJOC-ZGXDEBHDSA-N
Inchi
InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/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)C)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
19057-60-4
Ob Score
17.7525
Mol Logp
1.2417
Num H Donors
8
Num H Acceptors
16
Num Rotatable Bonds
7
Drug Likeness
0.1680
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Dioscinⅰ
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Collettiside III
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Collettiside III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Collettiside Iii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Collettiside iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Collettiside iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dioscin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dioscin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dioscin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dioscinⅰ
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
dioscin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
蚤休
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZAO XIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Collett Yam
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Manyleaf Paris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-DIOSCIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
19057-60-4
Role
alias
Source
TCMBank
Preferred
No
Name
19057-60-4
Role
alias
Source
HERB_v2
Preferred
No
Name
19057-60-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-(Rhaa1-4(Rhaa1-2)Glcb)-(25R)-spirost-5-en-3beta-ol
Role
alias
Source
TCMBank
Preferred
No
Name
3B95U4OLWV
Role
alias
Source
itcmdb_public
Preferred
No
Name
3B95U4OLWV
Role
alias
Source
HERB_v2
Preferred
No
Name
C08897
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4123
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 4123
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:74023
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:74023
Role
alias
Source
itcmdb_public
Preferred
No
Name
Collettiside III
Role
alias
Source
itcmdb_public
Preferred
No
Name
Collettiside III
Role
alias
Source
HERB_v2
Preferred
No
Name
Dioscin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dioscine
Role
alias
Source
HERB_v2
Preferred
No
Name
Dioscine
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMST01080053
Role
alias
Source
TCMBank
Preferred
No
Name
PARIS III
Role
alias
Source
HERB_v2
Preferred
No
Name
PARIS III
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3B95U4OLWV
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3B95U4OLWV
Role
alias
Source
itcmdb_public
Preferred
No
Name
dioscin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

DioscinⅰCollettiside III蚤休ZAO XIUCollett YamManyleaf Paris(+)-DIOSCIN19057-60-43-O-(Rhaa1-4(Rhaa1-2)Glcb)-(25R)-spirost-5-en-3beta-ol3B95U4OLWVC08897CCRIS 4123CHEBI:74023DioscineLMST01080053PARIS IIIUNII-3B95U4OLWV

Cross References

Trusted external identifiers retained for this final record.

Cas
19057-60-4
Hit
C0025
Herb
HBIN021280HBIN024134
Npass
NPC43259NPC46190
Tcmid
39256436
Tcmsp
MOL002441
Sym Map
SMIT01383SMIT04676SMIT14730SMIT23611
Tcm Id
1995019951199521995319954224324842
Pub Chem
119245
Tcmbank
TCMBANKIN000065TCMBANKIN043387TCMBANKIN055787TCMBANKIN060497
Etcm Ingredient
Collettiside IIIDioscin
Itcmdb Generated
ITX-INGREDIENT-50D6C6B858FDITX-INGREDIENT-5592B89EDAC0ITX-INGREDIENT-CADC6335227AITX-INGREDIENT-EFF19A53C9E1ITX-INGREDIENT-F39FEA1DA97D

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,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
869.0550000000006
Smiles
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]4([H])[C@]([H])(O[C@]5(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[ H])C([H])([H])O5)[C@@]4([H])C([H])([H])[H])C6([H])[H])[C@@]36[H])C([H])([H])[C@@]1([H])O[C@@]7([H])[C@]([H])(O[C@@]([H])([C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]8([H])C([H])([H])[H])O8)[C@@] ([H])(O[H])[C@]([H])(O[C@]([H])(O[C@@]9([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@@]([H])(C([H])([H])O[H])O7CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1
Mol Log P
1.241700000000006
Version
v1,v2v2
In Ch Ikey
VNONINPVFQTJOC-ZGXDEBHDSA-N
Ob Score
17.75251957
Suppress
01
Tcm Name
叉蕊薯蓣蚤休
Tcm Name2
CHA RUI SHU YUZAO XIU
Mol2 Path
/TCM_database/2003_3d_all/2553.mol2/TCM_database/2007_3d_all/03925.mol2
Reference
10, 21654, 658, 660;4, 10, 658, 660, 2165, 4692, 4696, 4931, 5000, 5501
Num Hdonors
8
Tcm Name En
Collett YamManyleaf Paris
Drug Likeness
0.168
Num Hacceptors
16
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)C)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
Molecule Weight
869.08|869.17
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1
Herb Alias Names
Dioscin19057-60-4DioscineCCRIS 4123CHEBI:74023UNII-3B95U4OLWV3B95U4OLWVPARIS III(+)-DIOSCIN
Molecular Weight
868.480
Molecular Weight
869.04
Molecule Formula
C45H72O16
Molecular Formula
C45H72O16
Molecular Formula
C45H72O16
Molecular Formula
C45H72O16
Num Rotatable Bonds
7
Link Ingredient Id
1383.0
Fda Maximum Daily Dose (Fdamdd)
0.0180.040
Quantitative Estimate Of Drug Likeness（Qed）
0.168