ITCMDBv1
IngredientID 9294

Abrusoside c

C42H64O15

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9294
Core Entity Id
13498
Source Entity Count
1
Preferred Name
Abrusoside c
Name En
Pubchem Id
101616457
Smiles Canonical
CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
Molecular Formula
C42H64O15
Molecular Weight
808.9590
Inchikey
NISBQKZXGCOUOU-UNEPLQKGSA-N
Inchi
InChI=1S/C42H64O15/c1-19-6-7-22(53-34(19)50)20(2)21-10-12-39(4)25-8-9-26-40(5,37(51)52)27(11-13-41(26)18-42(25,41)15-14-38(21,39)3)56-36-33(31(48)29(46)24(17-44)55-36)57-35-32(49)30(47)28(45)23(16-43)54-35/h6,20-33,35-36,43-49H,7-18H2,1-5H3,(H,51,52)/t20-,21+,22-,23+,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,35-,36-,38+,39-,40-,41+,42-/m0/s1
Isomeric Smiles
CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C
Cas Id
Ob Score
Mol Logp
1.3974
Num H Donors
8
Num H Acceptors
14
Num Rotatable Bonds
9
Drug Likeness
0.1210
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Abrusoside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Abrusoside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Abrusoside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
abrusoside c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-7,12,16-trimethyl-15-((1S)-1-((2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)pentacyclo(9.7.0.01,3.03,8.012,16)octadecane-7-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-7,12,16-trimethyl-15-((1S)-1-((2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)pentacyclo(9.7.0.01,3.03,8.012,16)octadecane-7-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(22S,24Z)-3beta-(beta-D-glucopyranosyl-(1-2)-beta-D-glucopyranosyloxy)-26-oxo-22,26-epoxy-9beta,19-cyclolanost-24-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(22S,24Z)-3beta-(beta-D-glucopyranosyl-(1-2)-beta-D-glucopyranosyloxy)-26-oxo-22,26-epoxy-9beta,19-cyclolanost-24-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Abrusogenin-3-beta-D-glucopyranosyl)-(1-2)-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Abrusogenin-3-beta-D-glucopyranosyl)-(1-2)-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL503532
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL503532
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-7,12,16-trimethyl-15-((1S)-1-((2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)pentacyclo(9.7.0.01,3.03,8.012,16)octadecane-7-carboxylic acid(22S,24Z)-3beta-(beta-D-glucopyranosyl-(1-2)-beta-D-glucopyranosyloxy)-26-oxo-22,26-epoxy-9beta,19-cyclolanost-24-en-28-oic acidAbrusogenin-3-beta-D-glucopyranosyl)-(1-2)-beta-D-glucopyranosideCHEMBL503532

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN014267
Tcmid
33
Pub Chem
10161645714488060
Tcmbank
TCMBANKIN045285
Etcm Ingredient
Abrusoside C
Itcmdb Generated
ITX-INGREDIENT-3F350D1CA027

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C42H64O15/c1-19-6-7-22(53-34(19)50)20(2)21-10-12-39(4)25-8-9-26-40(5,37(51)52)27(11-13-41(26)18-42(25,41)15-14-38(21,39)3)56-36-33(31(48)29(46)24(17-44)55-36)57-35-32(49)30(47)28(45)23(16-43)54-35/h6,20-33,35-36,43-49H,7-18H2,1-5H3,(H,51,52)/t20-,21+,22-,23+,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,35-,36-,38+,39-,40-,41+,42-/m0/s1
Mol Wt
808.9590000000006
Smiles
CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
Mol Log P
1.397400000000003
In Ch Ikey
NISBQKZXGCOUOU-UNEPLQKGSA-N
Mol2 Path
/TCM_database/2007_3d_all/00033.mol2
Reference
660
Num Hdonors
8
Drug Likeness
0.121
Num Hacceptors
14
Isomeric Smiles
CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C
Canonical Smiles
CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
Herb Alias Names
(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-7,12,16-trimethyl-15-((1S)-1-((2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)pentacyclo(9.7.0.01,3.03,8.012,16)octadecane-7-carboxylic acid(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,12,16-trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acidCHEMBL503532Abrusogenin-3-beta-D-glucopyranosyl)-(1-2)-beta-D-glucopyranoside(22S,24Z)-3beta-(beta-D-glucopyranosyl-(1-2)-beta-D-glucopyranosyloxy)-26-oxo-22,26-epoxy-9beta,19-cyclolanost-24-en-28-oic acid
Molecular Weight
808.420
Molecular Weight
808.9 g/mol
Molecular Formula
C42H64O15
Molecular Formula
C42H64O15
Molecular Formula
C42H64O15
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.305
Quantitative Estimate Of Drug Likeness（Qed）
0.121