ITCMDBv1
IngredientID 10561

Amarogentin

C29H30O13

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Herb: 6Ingredient: 1Reference: 1Target: 4Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10561
Core Entity Id
14901
Source Entity Count
1
Preferred Name
Amarogentin
Name En
Pubchem Id
115149
Smiles Canonical
C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O
Molecular Formula
C29H30O13
Molecular Weight
586.5460
Inchikey
DBOVHQOUSDWAPQ-WTONXPSSSA-N
Inchi
InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1
Isomeric Smiles
C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O
Cas Id
21018-84-8
Ob Score
1.8909
Mol Logp
1.0569
Num H Donors
6
Num H Acceptors
13
Num Rotatable Bonds
7
Drug Likeness
0.1990
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Amarogentin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Amarogentin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Amarogentin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Amarogentin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Amarogentin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4aR)-5t-ethenyl-6c-[O(2)-(3,5,3'-trihydroxybiphenyl-2-ylcarbonyl)-beta-D-glucopyranosyloxy]-4,4ar,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR)-5t-ethenyl-6c-[O(2)-(3,5,3'-trihydroxybiphenyl-2-ylcarbonyl)-beta-D-glucopyranosyloxy]-4,4ar,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4aS-(4aalpha,5beta,6alpha))-3,3',5-Trihydroxy-(1,1'-biphenyl)-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4aS-(4aalpha,5beta,6alpha))-3,3',5-Trihydroxy-(1,1'-biphenyl)-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
21018-84-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
21018-84-8
Role
alias
Source
HERB_v2
Preferred
No
Name
5L82GT5I0W
Role
alias
Source
itcmdb_public
Preferred
No
Name
5L82GT5I0W
Role
alias
Source
HERB_v2
Preferred
No
Name
AMAROGENTIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
AMAROGENTIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2622
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2622
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5L82GT5I0W
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5L82GT5I0W
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
amarogentin
Role
alias
Source
TCMBank
Preferred
No
Name
sweroside-2'-(3'',5'',3'''-trihydroxydiphenyl)-2''-carboxylic acid ester
Role
alias
Source
HERB_v2
Preferred
No
Name
sweroside-2'-(3'',5'',3'''-trihydroxydiphenyl)-2''-carboxylic acid ester
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(4aR)-5t-ethenyl-6c-[O(2)-(3,5,3'-trihydroxybiphenyl-2-ylcarbonyl)-beta-D-glucopyranosyloxy]-4,4ar,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one2-(4aS-(4aalpha,5beta,6alpha))-3,3',5-Trihydroxy-(1,1'-biphenyl)-2-carboxylate21018-84-85L82GT5I0WAMAROGENTIN [MI]CHEBI:2622UNII-5L82GT5I0W[(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoatesweroside-2'-(3'',5'',3'''-trihydroxydiphenyl)-2''-carboxylic acid ester

Cross References

Trusted external identifiers retained for this final record.

Cas
21018-84-8
Herb
HBIN015814
Tcmid
1017
Tcmsp
MOL003140
Sym Map
SMIT05270SMIT14258
Pub Chem
115149137795174
Tcmbank
TCMBANKIN033439
Etcm Ingredient
Amarogentin
Itcmdb Generated
ITX-INGREDIENT-BF34218D0050

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1
Mol Wt
586.5460000000004
Cas Id
21018-84-8
Smiles
C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O
Mol Log P
1.056899999999999
Version
v1,v2
In Ch Ikey
DBOVHQOUSDWAPQ-WTONXPSSSA-N
Ob Score
1.890914971.8909151.891
Suppress
1
Num Hdonors
6
Drug Likeness
0.199
Num Hacceptors
13
Isomeric Smiles
C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O
Molecule Weight
576.55
Canonical Smiles
C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O
Herb Alias Names
21018-84-85L82GT5I0W[(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoateAMAROGENTIN [MI]UNII-5L82GT5I0Wsweroside-2'-(3'',5'',3'''-trihydroxydiphenyl)-2''-carboxylic acid esterCHEBI:2622(4aR)-5t-ethenyl-6c-[O(2)-(3,5,3'-trihydroxybiphenyl-2-ylcarbonyl)-beta-D-glucopyranosyloxy]-4,4ar,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one2-(4aS-(4aalpha,5beta,6alpha))-3,3',5-Trihydroxy-(1,1'-biphenyl)-2-carboxylate
Molecular Weight
576.150
Molecular Weight
586.54
Molecule Formula
C29H30O13
Molecular Formula
C27H28O14
Molecular Formula
C29H30O13
Molecular Formula
C29H30O13
Num Rotatable Bonds
7
Link Ingredient Id
5270.0
Fda Maximum Daily Dose (Fdamdd)
0.054
Quantitative Estimate Of Drug Likeness（Qed）
0.218