ITCMDBv1
IngredientID 11258

Ardipusilloside ii

C58H94O27

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11258
Core Entity Id
15679
Source Entity Count
1
Preferred Name
Ardipusilloside ii
Name En
Pubchem Id
197642
Smiles Canonical
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C
Molecular Formula
C58H94O27
Molecular Weight
1223.3630
Inchikey
OPEWQJDJWKXIPC-OSHGGGOQSA-N
Inchi
InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-46(85-51-45(40(71)37(68)27(19-61)80-51)84-47-41(72)34(65)24(63)20-75-47)44(83-49-43(74)39(70)36(67)26(18-60)79-49)28(21-76-50)81-48-42(73)38(69)35(66)25(17-59)78-48/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3/t24-,25-,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+,53-,54+,55-,56+,57?,58?/m1/s1
Isomeric Smiles
C[C@]1(CCC23COC4([C@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C(C6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)C)C=O
Cas Id
Ob Score
Mol Logp
-4.0693
Num H Donors
15
Num H Acceptors
27
Num Rotatable Bonds
14
Drug Likeness
0.0580
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Ardipusilloside ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ardipusilloside ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ardipusilloside ii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
153127-35-6
Role
alias
Source
HERB_v2
Preferred
No
Name
153127-35-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-(Xylopyranosyl-1-2-glucopyranosyl-1-4)(glucopyranosyl-1-2-glucopyranosyl-1-2)-rhamnopyranosylcyclamiretin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-(Xylopyranosyl-1-2-glucopyranosyl-1-4)(glucopyranosyl-1-2-glucopyranosyl-1-2)-rhamnopyranosylcyclamiretin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleanan-29-al, 13,28-epoxy-3-((O-beta-D-glucopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-O-(O-beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-4))-alpha-L-arabinopyranosyl)oxy)-16-hydroxy-, (3beta,16alpha,20beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleanan-29-al, 13,28-epoxy-3-((O-beta-D-glucopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-O-(O-beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-4))-alpha-L-arabinopyranosyl)oxy)-16-hydroxy-, (3beta,16alpha,20beta)-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

153127-35-63-O-(Xylopyranosyl-1-2-glucopyranosyl-1-4)(glucopyranosyl-1-2-glucopyranosyl-1-2)-rhamnopyranosylcyclamiretin AOleanan-29-al, 13,28-epoxy-3-((O-beta-D-glucopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-O-(O-beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-4))-alpha-L-arabinopyranosyl)oxy)-16-hydroxy-, (3beta,16alpha,20beta)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN016633
Npass
NPC236857
Tcmid
1627
Pub Chem
197642
Tcmbank
TCMBANKIN017618

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-46(85-51-45(40(71)37(68)27(19-61)80-51)84-47-41(72)34(65)24(63)20-75-47)44(83-49-43(74)39(70)36(67)26(18-60)79-49)28(21-76-50)81-48-42(73)38(69)35(66)25(17-59)78-48/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3/t24-,25-,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+,53-,54+,55-,56+,57?,58?/m1/s1
Mol Wt
1223.363000000001
Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C
Mol Log P
-4.069299999999989
In Ch Ikey
OPEWQJDJWKXIPC-OSHGGGOQSA-N
Num Hdonors
15
Drug Likeness
0.058
Num Hacceptors
27
Isomeric Smiles
C[C@]1(CCC23COC4([C@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C(C6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)C)C=O
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C
Herb Alias Names
153127-35-63-O-(Xylopyranosyl-1-2-glucopyranosyl-1-4)(glucopyranosyl-1-2-glucopyranosyl-1-2)-rhamnopyranosylcyclamiretin AOleanan-29-al, 13,28-epoxy-3-((O-beta-D-glucopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-O-(O-beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-4))-alpha-L-arabinopyranosyl)oxy)-16-hydroxy-, (3beta,16alpha,20beta)-
Molecular Weight
1223.3 g/mol
Molecular Formula
C58H94O27
Molecular Formula
C58H94O27
Num Rotatable Bonds
14