ITCMDBv1
IngredientID 22595

Isoeruboside_b

C51H84O24

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Herb: 7Ingredient: 1Target: 3Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22595
Core Entity Id
28300
Source Entity Count
1
Preferred Name
Isoeruboside_b
Name En
Pubchem Id
194485
Smiles Canonical
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)O)C)C)OC1
Molecular Formula
C51H84O24
Molecular Weight
1081.2090
Inchikey
ZQEKBPUAGJKEQO-UHFFFAOYSA-N
Inchi
InChI=1S/C51H84O24/c1-19-5-10-51(66-18-19)20(2)32-27(75-51)13-24-22-12-26(56)25-11-21(6-8-49(25,3)23(22)7-9-50(24,32)4)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(14-52)68-46/h19-48,52-65H,5-18H2,1-4H3
Isomeric Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)O)C)C)OC1
Cas Id
72994-87-7
Ob Score
13.3400
Mol Logp
-3.9386
Num H Donors
14
Num H Acceptors
24
Num Rotatable Bonds
12
Drug Likeness
0.0830
Polar Surface Area
376.0000
Molecular Volume
Alogp

Names

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

Name
Isoeruboside_B_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isoeruboside B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoeruboside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoeruboside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoeruboside_B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoeruboside_B_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoeruboside_B_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoeruboside_b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoeruboside_b_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoeruboside_b_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
大蒜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA SUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GarIic
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxyspirostan-3-yl hexopyranosyl-(1->2)-[hexopyranosyl-(1->3)]hexopyranosyl-(1->4)hexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
6-hydroxyspirostan-3-yl hexopyranosyl-(1->2)-[hexopyranosyl-(1->3)]hexopyranosyl-(1->4)hexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
72994-87-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
72994-87-7
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50993751
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50993751
Role
alias
Source
itcmdb_public
Preferred
No
Name
Iso-eruboside B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoeruboside B
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoeruboside B_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoeruboside B_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Isoeruboside B_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoerubioside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoerubioside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Garlic
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Isoeruboside_B_QtIsoeruboside B大蒜DA SUANGarIic2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol6-hydroxyspirostan-3-yl hexopyranosyl-(1->2)-[hexopyranosyl-(1->3)]hexopyranosyl-(1->4)hexopyranoside72994-87-7DTXSID50993751Iso-eruboside BIsoeruboside B_qtIsoerubioside BGarlic

Cross References

Trusted external identifiers retained for this final record.

Cas
72994-87-7
Herb
HBIN030716HBIN030717HBIN030718HBIN030715
Npass
NPC120955NPC137136
Tcmid
3135011411
Tcmsp
MOL013213MOL013214
Sym Map
SMIT13898SMIT13899SMIT19284SMIT16028
Pub Chem
19448513787750
Tcmbank
TCMBANKIN022809TCMBANKIN032025TCMBANKIN060486TCMBANKIN029190
Etcm Ingredient
Isoeruboside_BIsoerubioside B
Itcmdb Generated
ITX-INGREDIENT-8107A543C5E1ITX-INGREDIENT-CC7E2D922904ITX-INGREDIENT-D2C9637102CAITX-INGREDIENT-ED1B1E01421BITX-INGREDIENT-53F737933D84ITX-INGREDIENT-CD03D1BAA43A

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C51H84O24/c1-19-5-10-51(66-18-19)20(2)32-27(75-51)13-24-22-12-26(56)25-11-21(6-8-49(25,3)23(22)7-9-50(24,32)4)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(14-52)68-46/h19-48,52-65H,5-18H2,1-4H3
Mol Wt
1081.209000000001
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)O)C)C)OC1[C@@]1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@]3([H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@]4([H])C( [H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]5([H])[C@@]([H])(O[C@@]6(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]5([H])C([H ])([H])[H])C7([H])[H])[C@]78[H])[C@@]8([H])C([H])([H])[C@]9([H])O[H])[C@]9([H])C4([H])[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])O[C@@]%10([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H] )(C([H])([H])O[H])O%10)[C@]1([H])O[H]
Mol Log P
-3.938599999999988
Version
v1,v2
In Ch Ikey
ZQEKBPUAGJKEQO-UHFFFAOYSA-N
Ob Score
13.3413.34043513.340435278.8768.8763218.87632101
Suppress
0
Tcm Name
大蒜
Tcm Name2
DA SUAN
Mol2 Path
/TCM_database/2003_3d_all/4411.mol2
Reference
362658
Num Hdonors
14
Tcm Name En
GarIic
Drug Likeness
0.083
Num Hacceptors
24
Isomeric Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)O)C)C)OC1
Molecule Weight
1081.35432.71
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)O)C)C)OC1
Herb Alias Names
Iso-eruboside B72994-87-72-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triolDTXSID509937516-hydroxyspirostan-3-yl hexopyranosyl-(1->2)-[hexopyranosyl-(1->3)]hexopyranosyl-(1->4)hexopyranoside
Molecular Weight
1080.540
Molecular Weight
1081.21081.2 g/mol
Molecule Formula
C51H84O24
Molecular Formula
C51H84O24
Molecular Formula
C51H84O24
Molecular Formula
C51H84O24
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.083