IngredientID 10182

Aloeresin c

C34H38O16

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10182
Core Entity Id: 14480
Source Entity Count: 1
Preferred Name: Aloeresin c
Name En
Pubchem Id: 11972360
Smiles Canonical: 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)OC5C(C(C(C(O5)CO)O)O)O
Molecular Formula: C34H38O16
Molecular Weight: 702.6620
Inchikey: DHSFJZHHJGPZGG-HCYJAHFRSA-N
Inchi: InChI=1S/C34H38O16/c1-14-9-20(48-34-30(45)28(43)26(41)22(13-36)49-34)25(31-24(14)19(39)11-18(46-31)10-15(2)37)32-33(29(44)27(42)21(12-35)47-32)50-23(40)8-5-16-3-6-17(38)7-4-16/h3-9,11,21-22,26-30,32-36,38,41-45H,10,12-13H2,1-2H3/b8-5+/t21-,22-,26-,27-,28+,29+,30-,32+,33-,34-/m1/s1
Isomeric Smiles: CC1=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)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Cas Id: 98449-41-3
Ob Score: 3.2380
Mol Logp: -1.1036
Num H Donors: 8
Num H Acceptors: 16
Num Rotatable Bonds: 10
Drug Likeness: 0.0920
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Aloeresin C_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Aloeresin C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Aloeresin C

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Aloeresin C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Aloeresin C_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Aloeresin c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Aloeresin c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Aloeresin c_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Aloeresin c_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

aloeresin C_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(E)-3-(4-hydroxyphenyl)acrylic acid [(2S,3R,4S,5S,6R)-2-[2-acetonyl-4-keto-5-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromen-8-yl]-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

(E)-3-(4-hydroxyphenyl)prop-2-enoic acid [(2S,3R,4S,5S,6R)-2-[2-acetonyl-5-methyl-4-oxo-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-8-chromenyl]-4,5-dihydroxy-6-(hydroxymethyl)-3-tetrahydropyranyl] ester

Role

alias

Source

TCMBank

Preferred

Name

[(2S,3R,4S,5S,6R)-2-[2-acetonyl-5-methyl-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Role

alias

Source

TCMBank

Preferred

Name

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Role

alias

Source

TCMBank

Preferred

Name

aloeresin c

Role

alias

Source

TCMBank

Preferred

Name

好望角芦荟

Role

TCM_name

Source

TCMBank

Preferred

Name

HAO WANG JIAO LU HUI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Cape of Good Hope Aloe Dried Juice

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Aloeresin C_Qt(E)-3-(4-hydroxyphenyl)acrylic acid [(2S,3R,4S,5S,6R)-2-[2-acetonyl-4-keto-5-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromen-8-yl]-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl] ester(E)-3-(4-hydroxyphenyl)prop-2-enoic acid [(2S,3R,4S,5S,6R)-2-[2-acetonyl-5-methyl-4-oxo-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-8-chromenyl]-4,5-dihydroxy-6-(hydroxymethyl)-3-tetrahydropyranyl] ester[(2S,3R,4S,5S,6R)-2-[2-acetonyl-5-methyl-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate好望角芦荟HAO WANG JIAO LU HUICape of Good Hope Aloe Dried Juice

Cross References

Trusted external identifiers retained for this final record.

Cas

98449-41-3

Herb

HBIN015298HBIN015299

Npass

NPC163788

Tcmid

974

Tcmsp

MOL005051MOL005052

Sym Map

SMIT06869SMIT06870

Pub Chem

11972360

Tcmbank

TCMBANKIN002394TCMBANKIN017138TCMBANKIN051730

Etcm Ingredient

Aloeresin C

Itcmdb Generated

ITX-INGREDIENT-0F32E5D80A24ITX-INGREDIENT-35A26BEAFA30

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C34H38O16/c1-14-9-20(48-34-30(45)28(43)26(41)22(13-36)49-34)25(31-24(14)19(39)11-18(46-31)10-15(2)37)32-33(29(44)27(42)21(12-35)47-32)50-23(40)8-5-16-3-6-17(38)7-4-16/h3-9,11,21-22,26-30,32-36,38,41-45H,10,12-13H2,1-2H3/b8-5+/t21-,22-,26-,27-,28+,29+,30-,32+,33-,34-/m1/s1

Mol Wt

702.6620000000005

Cas Id

98449-41-3

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)OC5C(C(C(C(O5)CO)O)O)O

Mol Log P

-1.10358

Version

v1,v2

In Ch Ikey

DHSFJZHHJGPZGG-HCYJAHFRSA-N

Ob Score

3.2383.2383888833.23838934.99134.9912937434.991294

Suppress

Tcm Name

好望角芦荟

Tcm Name2

HAO WANG JIAO LU HUI

Mol2 Path

/TCM_database/2003_3d_all/332.mol2

Reference

733

Num Hdonors

Tcm Name En

Cape of Good Hope Aloe Dried Juice

Drug Likeness

0.092

Num Hacceptors

Isomeric Smiles

CC1=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)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

Molecule Weight

540.56702.72

Canonical 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)OC5C(C(C(C(O5)CO)O)O)O

Molecular Weight

702.220

Molecular Weight

702.66

Molecular Formula

C34H38O16

Molecular Formula

C34H38O16

Molecular Formula

C34H38O16

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.002

Quantitative Estimate Of Drug Likeness（Qed）

0.092