ITCMDBv1
IngredientID 9355

Acankoreoside

C48H76O19

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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: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9355
Core Entity Id
13565
Source Entity Count
1
Preferred Name
Acankoreoside
Name En
Pubchem Id
10795959
Smiles Canonical
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C(=O)O)O)C)C(=C)C)O)O)O)CO)O)O)O
Molecular Formula
C48H76O19
Molecular Weight
957.1170
Inchikey
OSXJYFIVZQMFMF-ATHBPGJJSA-N
Inchi
InChI=1S/C48H76O19/c1-20(2)22-10-15-48(17-16-45(5)23(29(22)48)8-9-26-44(4)13-12-28(50)47(7,42(59)60)27(44)11-14-46(26,45)6)43(61)67-41-36(57)33(54)31(52)25(65-41)19-62-39-37(58)34(55)38(24(18-49)64-39)66-40-35(56)32(53)30(51)21(3)63-40/h21-41,49-58H,1,8-19H2,2-7H3,(H,59,60)/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44+,45+,46+,47-,48-/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@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C(=O)O)O)C)C(=C)C)O)O)O)CO)O)O)O
Cas Id
Ob Score
Mol Logp
0.0887
Num H Donors
11
Num H Acceptors
18
Num Rotatable Bonds
10
Drug Likeness
0.1020
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Acankoreoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acankoreoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
acankoreoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,5S,8R,9S,10R,13R,14R,17R,18S,19R)-5-((((2S,3R,4S,5S,6R)-6-((((2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy)methyl)-3,4,5-trihydroxyoxan-2-yl)oxy)carbonyl)-17-hydroxy-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo(11.8.0.0,.0,.0,)henicosane-18-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,5S,8R,9S,10R,13R,14R,17R,18S,19R)-5-((((2S,3R,4S,5S,6R)-6-((((2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy)methyl)-3,4,5-trihydroxyoxan-2-yl)oxy)carbonyl)-17-hydroxy-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo(11.8.0.0,.0,.0,)henicosane-18-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
126594-50-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
126594-50-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Acankoreoside A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acankoreoside A
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1269324
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1269324
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,2R,5S,8R,9S,10R,13R,14R,17R,18S,19R)-5-((((2S,3R,4S,5S,6R)-6-((((2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy)methyl)-3,4,5-trihydroxyoxan-2-yl)oxy)carbonyl)-17-hydroxy-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo(11.8.0.0,.0,.0,)henicosane-18-carboxylate126594-50-1Acankoreoside ACHEMBL1269324

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN014333
Npass
NPC146563
Tcmid
32482
Pub Chem
10795959
Tcmbank
TCMBANKIN000859

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C48H76O19/c1-20(2)22-10-15-48(17-16-45(5)23(29(22)48)8-9-26-44(4)13-12-28(50)47(7,42(59)60)27(44)11-14-46(26,45)6)43(61)67-41-36(57)33(54)31(52)25(65-41)19-62-39-37(58)34(55)38(24(18-49)64-39)66-40-35(56)32(53)30(51)21(3)63-40/h21-41,49-58H,1,8-19H2,2-7H3,(H,59,60)/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44+,45+,46+,47-,48-/m0/s1
Mol Wt
957.1170000000001
Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C(=O)O)O)C)C(=C)C)O)O)O)CO)O)O)O
Mol Log P
0.08870000000000922
In Ch Ikey
OSXJYFIVZQMFMF-ATHBPGJJSA-N
Num Hdonors
11
Drug Likeness
0.102
Num Hacceptors
18
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@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C(=O)O)O)C)C(=C)C)O)O)O)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C(=O)O)O)C)C(=C)C)O)O)O)CO)O)O)O
Herb Alias Names
Acankoreoside A(1R,2R,5S,8R,9S,10R,13R,14R,17R,18S,19R)-5-((((2S,3R,4S,5S,6R)-6-((((2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy)methyl)-3,4,5-trihydroxyoxan-2-yl)oxy)carbonyl)-17-hydroxy-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo(11.8.0.0,.0,.0,)henicosane-18-carboxylate(1R,2R,5S,8R,9S,10R,13R,14R,17R,18S,19R)-5-({[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-17-hydroxy-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicosane-18-carboxylateCHEMBL1269324126594-50-1
Molecular Formula
C48H76O19
Molecular Formula
C48H76O19
Num Rotatable Bonds
10