ITCMDBv1
IngredientID 22599

Isoescin ib

C55H86O24

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22599
Core Entity Id
28304
Source Entity Count
1
Preferred Name
Isoescin ib
Name En
Pubchem Id
6476033
Smiles Canonical
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)COC(=O)C)O
Molecular Formula
C55H86O24
Molecular Weight
1131.2690
Inchikey
YOSIWGSGLDDTHJ-OXPBSUTMSA-N
Inchi
InChI=1S/C55H86O24/c1-10-23(2)46(71)79-44-43(68)55(22-72-24(3)59)26(17-50(44,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)60)75-49-41(77-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(78-49)45(69)70)76-47-37(65)35(63)33(61)27(19-56)73-47/h10-11,26-44,47-49,56-58,60-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O
Cas Id
Ob Score
Mol Logp
-1.3211
Num H Donors
13
Num H Acceptors
23
Num Rotatable Bonds
14
Drug Likeness
0.0420
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Isoescin Ib
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoescin Ib
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoescin ib
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoescin ib
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
七叶树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QI YE SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Buckeye
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3beta,4beta,16alpha,21beta,22alpha)-28-(Acetyloxy)-16,22,23-trihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-[beta-D-glucopyranosyl-(1-4)]-beta-D-glucopyranosiduronic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,4beta,16alpha,21beta,22alpha)-28-(Acetyloxy)-16,22,23-trihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-[beta-D-glucopyranosyl-(1-4)]-beta-D-glucopyranosiduronic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
219944-46-4
Role
alias
Source
HERB_v2
Preferred
No
Name
219944-46-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
63505RAS3F
Role
alias
Source
itcmdb_public
Preferred
No
Name
63505RAS3F
Role
alias
Source
HERB_v2
Preferred
No
Name
Aescin D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aescin D
Role
alias
Source
HERB_v2
Preferred
No
Name
Escin ivb
Role
alias
Source
HERB_v2
Preferred
No
Name
Escin ivb
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoescin ib (constituent of horse chestnut) [DSC]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoescin ib (constituent of horse chestnut) [DSC]
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-63505RAS3F
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-63505RAS3F
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranosiduronic acid, (3beta,4beta,16alpha,21beta,22alpha)-28-(acetyloxy)-16,22,23-trihydroxy-21-(((2Z)-2-methyl-1-oxo-2-buten-1-yl)oxy)olean-12-en-3-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-glucopyranosyl-(1->4))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranosiduronic acid, (3beta,4beta,16alpha,21beta,22alpha)-28-(acetyloxy)-16,22,23-trihydroxy-21-(((2Z)-2-methyl-1-oxo-2-buten-1-yl)oxy)olean-12-en-3-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-glucopyranosyl-(1->4))-
Role
alias
Source
HERB_v2
Preferred
No
Name
isoescine Ib
Role
alias
Source
itcmdb_public
Preferred
No
Name
isoescine Ib
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoescin I a
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoescin ia
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isoescin ia
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3beta,4beta,16alpha,21beta,22alpha)-28-(Acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-[beta-D-glucopyranosyl-(1-4)]-beta-D-glucopyranosiduronic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
219944-39-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
8V9S680B81
Role
alias
Source
HERB_v2
Preferred
No
Name
Aescin C
Role
alias
Source
HERB_v2
Preferred
No
Name
Escin iva
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoescin ia (constituent of horse chestnut) [DSC]
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8V9S680B81
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranosiduronic acid, (3beta,4beta,16alpha,21beta,22alpha)-28-(acetyloxy)-16,22,23-trihydroxy-21-(((2E)-2-methyl-1-oxo-2-buten-1-yl)oxy)olean-12-en-3-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-glucopyranosyl-(1->4))-
Role
alias
Source
HERB_v2
Preferred
No
Name
isoescine Ia
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

七叶树QI YE SHUChinese Buckeye(3beta,4beta,16alpha,21beta,22alpha)-28-(Acetyloxy)-16,22,23-trihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-[beta-D-glucopyranosyl-(1-4)]-beta-D-glucopyranosiduronic acid219944-46-463505RAS3FAescin DEscin ivbIsoescin ib (constituent of horse chestnut) [DSC]UNII-63505RAS3Fbeta-D-Glucopyranosiduronic acid, (3beta,4beta,16alpha,21beta,22alpha)-28-(acetyloxy)-16,22,23-trihydroxy-21-(((2Z)-2-methyl-1-oxo-2-buten-1-yl)oxy)olean-12-en-3-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-glucopyranosyl-(1->4))-isoescine IbIsoescin I aIsoescin ia(3beta,4beta,16alpha,21beta,22alpha)-28-(Acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-[beta-D-glucopyranosyl-(1-4)]-beta-D-glucopyranosiduronic acid219944-39-58V9S680B81Aescin CEscin ivaIsoescin ia (constituent of horse chestnut) [DSC]UNII-8V9S680B81beta-D-Glucopyranosiduronic acid, (3beta,4beta,16alpha,21beta,22alpha)-28-(acetyloxy)-16,22,23-trihydroxy-21-(((2E)-2-methyl-1-oxo-2-buten-1-yl)oxy)olean-12-en-3-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-glucopyranosyl-(1->4))-isoescine Ia

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN030723HBIN030722
Npass
NPC252289NPC305793
Tcmid
1141411413
Pub Chem
64760336476032
Tcmbank
TCMBANKIN047283TCMBANKIN045372
Etcm Ingredient
Isoescin IbIsoescin I a
Itcmdb Generated
ITX-INGREDIENT-56BD5C318C6BITX-INGREDIENT-8C74EA34F568

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C55H86O24/c1-10-23(2)46(71)79-44-43(68)55(22-72-24(3)59)26(17-50(44,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)60)75-49-41(77-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(78-49)45(69)70)76-47-37(65)35(63)33(61)27(19-56)73-47/h10-11,26-44,47-49,56-58,60-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1
Mol Wt
1131.269000000001
Smiles
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)COC(=O)C)O
Mol Log P
-1.321099999999984
In Ch Ikey
YOSIWGSGLDDTHJ-OXPBSUTMSA-N
Tcm Name
七叶树
Tcm Name2
QI YE SHU
Mol2 Path
/TCM_database/2007_3d_all/11417.mol2
Reference
2578
Num Hdonors
13
Tcm Name En
Chinese Buckeye
Drug Likeness
0.042
Num Hacceptors
23
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O
Canonical Smiles
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)COC(=O)C)O
Herb Alias Names
219944-46-4Escin ivbAescin D63505RAS3FUNII-63505RAS3FIsoescin ib (constituent of horse chestnut) [DSC](3beta,4beta,16alpha,21beta,22alpha)-28-(Acetyloxy)-16,22,23-trihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-[beta-D-glucopyranosyl-(1-4)]-beta-D-glucopyranosiduronic acidbeta-D-Glucopyranosiduronic acid, (3beta,4beta,16alpha,21beta,22alpha)-28-(acetyloxy)-16,22,23-trihydroxy-21-(((2Z)-2-methyl-1-oxo-2-buten-1-yl)oxy)olean-12-en-3-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-glucopyranosyl-(1->4))-isoescine Ib
Molecular Weight
1130.550
Molecular Weight
1131.3 g/mol
Molecular Formula
C55H86O24
Molecular Formula
C55H86O24
Molecular Formula
C55H86O24
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.961
Quantitative Estimate Of Drug Likeness（Qed）
0.042