ITCMDBv1
IngredientID 240

Methylprotodioscin

C52H86O22

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

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Herb: 12Ingredient: 1Target: 3Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
240
Core Entity Id
2393
Source Entity Count
1
Preferred Name
Methylprotodioscin
Name En
Pubchem Id
11263254
Smiles Canonical
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC
Molecular Formula
C52H86O22
Molecular Weight
1063.2380
Inchikey
HSSJYSJXBOCKQM-GVTGEURHSA-N
Inchi
InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3/t21-,22+,23+,24+,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-/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=C5[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)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC
Cas Id
54522-52-0
Ob Score
10.2630
Mol Logp
-1.3256
Num H Donors
12
Num H Acceptors
22
Num Rotatable Bonds
15
Drug Likeness
0.0850
Polar Surface Area
335.0000
Molecular Volume
711.0000
Alogp
-1.0000

Names

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

Name
Methylprotodioscin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methylprotodioscin_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
22-O-Methylprotodioscin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
22-O-Methylprotodioscin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
22-o-methylprotodioscin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
22-o-methylprotodioscin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methylprotodioscin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methylprotodioscin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methylprotodioscin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methylprotodioscin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methylprotodioscin_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methylprotodioscin_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methylprotodioscin_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methylprotodioscin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
methylprotodioscin_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
天茄子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAN QIE ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Nightshade
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1VJB6VV6IA
Role
alias
Source
HERB_v2
Preferred
No
Name
1VJB6VV6IA
Role
alias
Source
itcmdb_public
Preferred
No
Name
22-METHOXYLPROTODIOSCIN
Role
alias
Source
HERB_v2
Preferred
No
Name
22-METHOXYLPROTODIOSCIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
54522-52-0
Role
alias
Source
HERB_v2
Preferred
No
Name
54522-52-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 4125
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 4125
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81110
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81110
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1993106
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1993106
Role
alias
Source
SymMap_v2
Preferred
No
Name
MPD cpd
Role
alias
Source
HERB_v2
Preferred
No
Name
MPD cpd
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl protodioscin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl protodioscin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Methyl protodioscin_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl protodioscin_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl protodioscin_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylprotodioscin
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_035342
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCI60_035342
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-698790
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-698790
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-698790
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC698790
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-1VJB6VV6IA
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-1VJB6VV6IA
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl protodioscin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Methylprotodioscin_Qt22-O-Methylprotodioscin天茄子TIAN QIE ZIIndian Nightshade1VJB6VV6IA22-METHOXYLPROTODIOSCIN54522-52-0CCRIS 4125CHEBI:81110CHEMBL1993106MPD cpdMethyl protodioscinMethyl protodioscin_qtNCI60_035342NSC-698790NSC698790UNII-1VJB6VV6IA

Cross References

Trusted external identifiers retained for this final record.

Cas
54522-52-0
Herb
HBIN003749HBIN035398HBIN035399
Tcmid
1469025474
Tcmsp
MOL003888MOL003889
Sym Map
SMIT00956SMIT05894
Tcm Id
1849520151201522015320154
Pub Chem
11263254123134748137704870171347500376
Tcmbank
TCMBANKIN027076TCMBANKIN028543TCMBANKIN043106TCMBANKIN049758TCMBANKIN060355
Etcm Ingredient
22-O-MethylprotodioscinMethyl protodioscinMethylprotodioscin
Itcmdb Generated
ITX-INGREDIENT-2A744D323344ITX-INGREDIENT-2D72DFDAA17CITX-INGREDIENT-344A7C3D4058ITX-INGREDIENT-67E2F4F6F439ITX-INGREDIENT-AF32B9F13B97

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
-1
In Ch I
InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3/t21-,22+,23+,24+,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-/m1/s1
Mol Wt
1063.238
Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC[C@]1([H])(C([H])([H])[H])[C@@](C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)(OC([H])([H])[H])O[C@] ([H])(C([H])([H])[C@]3([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])[C@]3([H])C([H])([H])C([H])=C(C([H])([H])[C@@]([H])(O[C@@]6([H])[C@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@ ]([H])(O[H])[C@]([H])(C([H])([H])[H])O7)[C@@]([H])(O[H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O8)[C@@]([H])(C([H])([H])O[H])O6)C([H])([H])C9([H]) [H])[C@@]59C([H])([H])[H])[C@@]14[H]
37 Flag
37
C Count
52
Mol Log P
-1.325599999999985
N Count
0
O Count
22
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
HSSJYSJXBOCKQM-GVTGEURHSA-N
Ob Score
10.26310.2633710.2633703435.11635.11640135.11640103
Suppress
0
Tcm Name
天茄子
Tcm Name2
TIAN QIE ZI
Mol2 Path
/TCM_database/2003_3d_all/5830.mol2/TCM_database/2007_3d_all/14698.mol2
Reference
1462, 660660, 1462, 2165, 2560, 4692, 4696, 4946
Num Hdonors
12
Tcm Name En
Indian Nightshade
Num H Donors
12
Drug Likeness
0.085
Num Hacceptors
22
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[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)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC
Molecule Weight
1063.38446.74
Num H Acceptors
22
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC
Herb Alias Names
MethylprotodioscinMethyl protodioscin54522-52-0CCRIS 4125UNII-1VJB6VV6IA1VJB6VV6IA22-METHOXYLPROTODIOSCINCHEBI:81110NSC-698790MPD cpd
Molecular Weight
1062.560
Molecular Volume
711
Molecular Weight
10631063.23
Molecule Formula
C52H86O22
Molecular Formula
C52H86O22
Molecular Formula
C52H86O22
Molecular Formula
C52H86O22
Num Rotatable Bonds
15
Num Rotatable Bonds
15
Molecular Polar Surface Area
335
Fda Maximum Daily Dose (Fdamdd)
0.0050.0060.012
Quantitative Estimate Of Drug Likeness（Qed）
0.085