ITCMDBv1
IngredientID 4996

3-o-beta-d-xylopyranosyl-(1→6)-beta-d-glucopyra-nosyl-(1→6)-beta-d-glucopyranosyl oleanolicacid 28-o-beta-d-glucopyranosyl ester

C53H86O22

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4996
Core Entity Id
8745
Source Entity Count
1
Preferred Name
3-o-beta-d-xylopyranosyl-(1→6)-beta-d-glucopyra-nosyl-(1→6)-beta-d-glucopyranosyl oleanolicacid 28-o-beta-d-glucopyranosyl ester
Name En
Pubchem Id
101718876
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O [H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)=O)C([H])([H])C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@@ ]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]8([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]9([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C @]([H])(O[H])C([H])([H])O9)O8)O7
Molecular Formula
C53H86O22
Molecular Weight
1075.2490
Inchikey
UEHILKCNLIKLEV-FMYTYVRISA-N
Inchi
InChI=1S/C53H86O22/c1-23-32(57)35(60)39(64)45(70-23)74-42-27(19-54)71-43(41(66)37(42)62)69-21-28-34(59)36(61)40(65)46(72-28)75-47(67)53-16-14-48(2,3)18-25(53)24-8-9-30-49(4)12-11-31(73-44-38(63)33(58)26(56)20-68-44)50(5,22-55)29(49)10-13-52(30,7)51(24,6)15-17-53/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25-,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@@H]([C@@H](CO9)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Cas Id
Ob Score
2.4216
Mol Logp
-1.3962
Num H Donors
13
Num H Acceptors
22
Num Rotatable Bonds
11
Drug Likeness
0.0640
Polar Surface Area
354.0000
Molecular Volume
Alogp

Names

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

Name
3-O-Beta-D-Xylopyranosyl-(1-6)-Beta-D-Glucopyranosyl-(1-6)-Beta-D-Glucopyranosyl Oleanolic Acid 28-O-Beta-D-Glucopyranosyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-O-beta-D-Xylopyranosyl-(1-6)-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl oleanolic acid 28-O-beta-D-glucopyranosyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-O-beta-D-Xylopyranosyl-(1-6)-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl oleanolic acid 28-O-beta-D-glucopyranosyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-beta-d-xylopyranosyl-(1-6)-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranosyl oleanolic acid 28-o-beta-d-glucopyranosyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-o-beta-d-xylopyranosyl-(1→6)-beta-d-glucopyra-nosyl-(1→6)-beta-d-glucopyranosyl oleanolicacid 28-o-beta-d-glucopyranosyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

3-O-Beta-D-Xylopyranosyl-(1-6)-Beta-D-Glucopyranosyl-(1-6)-Beta-D-Glucopyranosyl Oleanolic Acid 28-O-Beta-D-Glucopyranosyl Ester

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009261HBIN009262
Npass
NPC204315
Tcmid
22811322423821
Tcmsp
MOL011458
Sym Map
SMIT12351SMIT19550
Pub Chem
101718876
Tcmbank
TCMBANKIN015533
Etcm Ingredient
3-O-beta-D-Xylopyranosyl-(1-6)-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl oleanolic acid 28-O-beta-D-glucopyranosyl ester
Itcmdb Generated
ITX-INGREDIENT-078019F6F608ITX-INGREDIENT-400EC23E199A

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C53H86O22/c1-23-32(57)35(60)39(64)45(70-23)74-42-27(19-54)71-43(41(66)37(42)62)69-21-28-34(59)36(61)40(65)46(72-28)75-47(67)53-16-14-48(2,3)18-25(53)24-8-9-30-49(4)12-11-31(73-44-38(63)33(58)26(56)20-68-44)50(5,22-55)29(49)10-13-52(30,7)51(24,6)15-17-53/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25-,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1
Mol Wt
1075.249
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O [H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)=O)C([H])([H])C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@@ ]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]8([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]9([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C @]([H])(O[H])C([H])([H])O9)O8)O7
Mol Log P
-1.396199999999987
Version
v1,v2
In Ch Ikey
UEHILKCNLIKLEV-FMYTYVRISA-N
Ob Score
2.4216088772.422
Suppress
1
Tcm Name
匙羹藤
Tcm Name2
CHI GENG TENG
Mol2 Path
/TCM_database/2003_3d_all/9024.mol2
Reference
766
Num Hdonors
13
Tcm Name En
AustraIian CowpIant
Drug Likeness
0.064
Num Hacceptors
22
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@@H]([C@@H](CO9)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Molecule Weight
1075.39
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)O)C)(C)C)O)O)O)CO)O)O)O
Molecular Weight
1074.560
Molecular Formula
C53H86O22
Molecular Formula
C53H86O22
Molecular Formula
C53H86O22
Num Rotatable Bonds
11
Link Ingredient Id
12351.0
Fda Maximum Daily Dose (Fdamdd)
0.673
Quantitative Estimate Of Drug Likeness（Qed）
0.064