ITCMDBv1
IngredientID 11261

Ardisiamamilloside c

C53H88O22

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Relationship Network

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

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Herb: 1Ingredient: 1Target: 3Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11261
Core Entity Id
15683
Source Entity Count
1
Preferred Name
Ardisiamamilloside c
Name En
Pubchem Id
162852295
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CC(C9(C8CC(CC9)(C)CO)CO)O)C)C)C)CO)O)O)O)O)O
Molecular Formula
C53H88O22
Molecular Weight
1077.2650
Inchikey
FUEJSDQPLRTIHO-OGGAYLCISA-N
Inchi
InChI=1S/C53H88O22/c1-23-33(59)37(63)40(66)44(69-23)75-43-39(65)35(61)27(19-55)71-47(43)72-28-20-68-46(42(36(28)62)74-45-41(67)38(64)34(60)26(18-54)70-45)73-32-11-12-50(5)29(48(32,2)3)10-13-51(6)30(50)9-8-24-25-16-49(4,21-56)14-15-53(25,22-57)31(58)17-52(24,51)7/h8,23,25-47,54-67H,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+,47+,49+,50+,51-,52-,53-/m1/s1
Isomeric Smiles
C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7(C[C@H]([C@@]9([C@H]8C[C@@](CC9)(C)CO)CO)O)C)C)C)CO)O)O)O)O)O
Cas Id
310396-63-5
Ob Score
1.9120
Mol Logp
-1.9520
Num H Donors
14
Num H Acceptors
22
Num Rotatable Bonds
12
Drug Likeness
0.0750
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Ardisiamamilloside C
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ardisiamamilloside C_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ardisiamamilloside C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ardisiamamilloside C_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ardisiamamilloside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ardisiamamilloside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ardisiamamilloside c_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ardisiamamilloside c_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ardisiamamilloside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ardisiamamilloside C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ardisiamamilloside C_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Ardisiamamilloside C
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Ardisiamamilloside C
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Ardisiamamilloside C_Qt(-)-Ardisiamamilloside C

Cross References

Trusted external identifiers retained for this final record.

Cas
310396-63-5
Herb
HBIN016637HBIN016638
Tcmsp
MOL011013MOL011014
Sym Map
SMIT11971SMIT11972
Pub Chem
162852295
Tcmbank
TCMBANKIN015341TCMBANKIN031343
Etcm Ingredient
ardisiamamilloside C
Itcmdb Generated
ITX-INGREDIENT-9B020FE177B1

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C53H88O22/c1-23-33(59)37(63)40(66)44(69-23)75-43-39(65)35(61)27(19-55)71-47(43)72-28-20-68-46(42(36(28)62)74-45-41(67)38(64)34(60)26(18-54)70-45)73-32-11-12-50(5)29(48(32,2)3)10-13-51(6)30(50)9-8-24-25-16-49(4,21-56)14-15-53(25,22-57)31(58)17-52(24,51)7/h8,23,25-47,54-67H,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+,47+,49+,50+,51-,52-,53-/m1/s1
Mol Wt
1077.264999999999
Cas Id
310396-63-5
Mol Log P
-1.951999999999984
Version
v1,v2
In Ch Ikey
FUEJSDQPLRTIHO-OGGAYLCISA-N
Ob Score
1.9121.912110561.91211114.2527937314.25279414.253
Suppress
0
Num Hdonors
14
Drug Likeness
0.075
Num Hacceptors
22
Isomeric Smiles
C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7(C[C@H]([C@@]9([C@H]8C[C@@](CC9)(C)CO)CO)O)C)C)C)CO)O)O)O)O)O
Molecule Weight
1077.41474.8
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CC(C9(C8CC(CC9)(C)CO)CO)O)C)C)C)CO)O)O)O)O)O
Herb Alias Names
(-)-Ardisiamamilloside C
Molecular Weight
1076.580
Molecular Weight
1077.25
Molecular Formula
C53H88O22
Molecular Formula
C53H88O22
Molecular Formula
C53H88O22
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.971
Quantitative Estimate Of Drug Likeness（Qed）
0.075