ITCMDBv1
IngredientID 10181

Aloeresina

C25H24O12

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10181
Core Entity Id
14479
Source Entity Count
1
Preferred Name
Aloeresina
Name En
Pubchem Id
101615763
Smiles Canonical
C1([H])=C(C([H])([H])C(=O)C([H])([H])[H])Oc2c(c(C([H])([H])[H])c([H])c(O[H])c2[C@@]3([H])[C@]([H])(OC(=O)\C([H])=C([H])\c4c([H])c([H])c(O[H])c(OC([H])([H])[H])c4[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@ ]([H])(C([H])([H])O[H])O3)C1=O
Molecular Formula
C25H24O12
Molecular Weight
516.4550
Inchikey
QACRJXSXSVUOFZ-HINKZNOMSA-N
Inchi
InChI=1S/C25H24O12/c1-10-5-14(28)19(22-18(10)15(29)7-13(35-22)6-11(2)27)23-24(21(32)20(31)16(8-26)36-23)37-25(33)12-3-4-17(30)34-9-12/h3-5,7,9,16,20-21,23-24,26,28,31-32H,6,8H2,1-2H3/t16-,20-,21+,23+,24-/m1/s1
Isomeric Smiles
CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)O
Cas Id
Ob Score
10.0556
Mol Logp
0.2713
Num H Donors
4
Num H Acceptors
11
Num Rotatable Bonds
6
Drug Likeness
0.2160
Polar Surface Area
180.0000
Molecular Volume
344.0000
Alogp
2.0000

Names

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

Name
2'-O-P-Coumaroylaloesin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2''-O-p-Coumaroylaloesin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2''-o-p-coumaroylaloesin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2'-O-P-Coumaroylaloesin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2'-O-p-Coumaroylaloesin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2'-o-p-coumaroylaloesin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aloeresin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aloeresina
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aloeresina
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aloeresina
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoaloeresin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoaloeresin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoaloeresin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoaloeresin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
aloeresinA
Role
preferred
Source
TCMBank
Preferred
Yes
Name
好望角芦荟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
芦荟(库拉索芦荟);芦荟;多种芦荟提取物
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAO WANG JIAO LU HUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
LU HUI;DUO ZHONG LU HUI TI QU WU;DUO ZHONG LU HUI TI QU WU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cape of Good Hope Aloe Dried Juice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Kulaso Aloe Dried Juice;Extracts of AIoe spp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,5-Anhydro-1-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-4H-1-benzopyran-8-yl]-2-O-[3-(4-hydroxyphenyl)acryloyl]hexitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-Anhydro-1-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-4H-1-benzopyran-8-yl]-2-O-[3-(4-hydroxyphenyl)acryloyl]hexitol
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-hydroxy-8-(2-O-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)-beta-D-glucopyranosyl)-5-methyl-2-(2-oxopropyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-hydroxy-8-(2-O-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)-beta-D-glucopyranosyl)-5-methyl-2-(2-oxopropyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-8-(2-O-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)-beta-D-glucopyranosyl)-5-methyl-2-(2-oxopropyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-8-(2-O-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)-beta-D-glucopyranosyl)-5-methyl-2-(2-oxopropyl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
73899319HU
Role
alias
Source
HERB_v2
Preferred
No
Name
73899319HU
Role
alias
Source
itcmdb_public
Preferred
No
Name
74545-79-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
74545-79-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Aloeresin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aloeresin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Aloeresin A [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Aloeresin A [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70724605
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70724605
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-73899319HU
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-73899319HU
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2'-O-P-Coumaroylaloesin2''-O-p-CoumaroylaloesinAloeresin AIsoaloeresin A好望角芦荟芦荟(库拉索芦荟);芦荟;多种芦荟提取物HAO WANG JIAO LU HUILU HUI;DUO ZHONG LU HUI TI QU WU;DUO ZHONG LU HUI TI QU WUCape of Good Hope Aloe Dried JuiceKulaso Aloe Dried Juice;Extracts of AIoe spp1,5-Anhydro-1-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-4H-1-benzopyran-8-yl]-2-O-[3-(4-hydroxyphenyl)acryloyl]hexitol4H-1-Benzopyran-4-one, 7-hydroxy-8-(2-O-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)-beta-D-glucopyranosyl)-5-methyl-2-(2-oxopropyl)-7-Hydroxy-8-(2-O-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)-beta-D-glucopyranosyl)-5-methyl-2-(2-oxopropyl)-4H-1-benzopyran-4-one73899319HU74545-79-2Aloeresin A [MI]DTXSID70724605UNII-73899319HU[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Cas
74545-79-2
Herb
HBIN006259HBIN006260HBIN015297HBIN030392
Npass
NPC103614NPC275858NPC86634
Tcmid
1120130822973
Tcmsp
MOL005033MOL005050
Sym Map
SMIT06852SMIT06868SMIT14256
Pub Chem
1016157635317657573701269871996
Tcmbank
TCMBANKIN001651TCMBANKIN022002TCMBANKIN022959TCMBANKIN029193TCMBANKIN051734TCMBANKIN059846
Etcm Ingredient
2''-O-p-CoumaroylaloesinAloeresin AIsoaloeresin A
Itcmdb Generated
ITX-INGREDIENT-0A767EC35851ITX-INGREDIENT-3B2A64A9A641ITX-INGREDIENT-68EFFC67318FITX-INGREDIENT-7B004B45541DITX-INGREDIENT-C6FD2C161008ITX-INGREDIENT-CB218B7225A6ITX-INGREDIENT-CE8E3F9357B8

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
2
In Ch I
InChI=1S/C25H24O12/c1-10-5-14(28)19(22-18(10)15(29)7-13(35-22)6-11(2)27)23-24(21(32)20(31)16(8-26)36-23)37-25(33)12-3-4-17(30)34-9-12/h3-5,7,9,16,20-21,23-24,26,28,31-32H,6,8H2,1-2H3/t16-,20-,21+,23+,24-/m1/s1InChI=1S/C28H28O11/c1-13-9-18(32)23(26-22(13)19(33)11-17(37-26)10-14(2)30)27-28(25(36)24(35)20(12-29)38-27)39-21(34)8-5-15-3-6-16(31)7-4-15/h3-9,11,20,24-25,27-29,31-32,35-36H,10,12H2,1-2H3InChI=1S/C28H28O11/c1-13-9-18(32)23(26-22(13)19(33)11-17(37-26)10-14(2)30)27-28(25(36)24(35)20(12-29)38-27)39-21(34)8-5-15-3-6-16(31)7-4-15/h3-9,11,20,24-25,27-29,31-32,35-36H,10,12H2,1-2H3/b8-5+/t20-,24-,25+,27+,28-/m1/s1InChI=1S/C28H28O11/c1-13-9-18(32)23(26-22(13)19(33)11-17(37-26)10-14(2)30)27-28(25(36)24(35)20(12-29)38-27)39-21(34)8-5-15-3-6-16(31)7-4-15/h3-9,11,20,24-25,27-29,31-32,35-36H,10,12H2,1-2H3/b8-5+/t20-,24-,25+,27?,28-/m1/s1
Mol Wt
516.4550000000003540.5210000000003
Smiles
C1([H])=C(C([H])([H])C(=O)C([H])([H])[H])Oc2c(c(C([H])([H])[H])c([H])c(O[H])c2[C@@]3([H])[C@]([H])(OC(=O)\C([H])=C([H])\c4c([H])c([H])c(O[H])c(OC([H])([H])[H])c4[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@ ]([H])(C([H])([H])O[H])O3)C1=OCC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)OC(=O)C4=COC(=O)C=C4)OCC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)O[C@@]1([H])(C([H])([H])O[H])O[C@@]([H])(c2c(OC(C([H])([H])C(=O)C([H])([H])[H])=C([H])C3=O)c3c(C([H])([H])[H])c([H])c2O[H])[C@]([H])(OC(=O)\C([H])=C([H])\c4c([H])c([H])c(O[H])c([H])c4[H])[C@@]([H])(O[H ])[C@]1([H])O[H]c1([H])c(C([H])([H])[H])c(C(=O)C([H])=C(C([H])([H])C(=O)C([H])([H])[H])O2)c2c([C@@]3([H])[C@]([H])(OC(=O)\C([H])=C([H])\c4c([H])c([H])c(O[H])c([H])c4[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H] )([H])O[H])O3)c1O[H]
37 Flag
37
C Count
28
Mol Log P
0.27131999999999951.423319999999999
N Count
0
O Count
11
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
QACRJXSXSVUOFZ-HINKZNOMSA-NQACRJXSXSVUOFZ-UHFFFAOYSA-NQACRJXSXSVUOFZ-USHMAZDKSA-NRDHKWESNEFITIX-NXXNEFFFSA-N
Ob Score
10.0556465610.05564710.0563.4253.425093.425090096
Suppress
0
Tcm Name
好望角芦荟芦荟芦荟(库拉索芦荟)芦荟(库拉索芦荟);芦荟;多种芦荟提取物
Tcm Name2
HAO WANG JIAO LU HUILU HUILU HUI;DUO ZHONG LU HUI TI QU WU;DUO ZHONG LU HUI TI QU WU
Mol2 Path
/TCM_database/2003_3d_all/1687.mol2/TCM_database/2003_3d_all/331.mol2/TCM_database/2007_3d_all/11204.mol2/TCM_database/3.泻下药(13-13)/1.攻下药(4-4)/芦荟/structure/aloeresin a.mol2
Reference
22, 727660
Num Hdonors
45
Tcm Name En
AloesCape of Good Hope Aloe Dried JuiceKulaso Aloe Dried Juice Kulaso Aloe Dried Juice;Extracts of AIoe spp
Level1 Name
3.泻下药(13-13)
Level2 Name
1.攻下药(4-4)
Num H Donors
5
Drug Likeness
0.2160.327
Num Hacceptors
1112
Level1 Name En
purgative medicinal
Level2 Name En
offensive purgative medicinal
Isomeric Smiles
CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)OCC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)OCC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)OCC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=COC(=O)C=C4)O
Molecule Weight
540.56570.59
Num H Acceptors
11
Canonical Smiles
CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)OC(=O)C4=COC(=O)C=C4)OCC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)O
Molecular Weight
540.160
Molecular Volume
344
Molecular Weight
516.4 g/mol540.52 g/mol541
Molecular Formula
C28H28O11
Molecular Formula
C25H24O12C28H28O11C29H30O12
Molecular Formula
C25H24O12C28H28O11
Num Rotatable Bonds
67
Num Rotatable Bonds
8
Molecular Polar Surface Area
180
Fda Maximum Daily Dose (Fdamdd)
0.0250.041
Quantitative Estimate Of Drug Likeness（Qed）
0.216