IngredientID 21913

Hypoloside a

C23H34O9

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21913
Core Entity Id: 27541
Source Entity Count: 1
Preferred Name: Hypoloside a
Name En
Pubchem Id: 14313739
Smiles Canonical: CC1=CC2(CC(C(=O)C2C(C13CC3)(C)O)(C)C)OC4C(C(C(C(O4)CO)O)O)OC(=O)C
Molecular Formula: C23H34O9
Molecular Weight: 454.5160
Inchikey: RYLFQOVBQSESBN-YKEAKNIBSA-N
Inchi: InChI=1S/C23H34O9/c1-11-8-23(10-20(3,4)18(28)17(23)21(5,29)22(11)6-7-22)32-19-16(30-12(2)25)15(27)14(26)13(9-24)31-19/h8,13-17,19,24,26-27,29H,6-7,9-10H2,1-5H3/t13-,14-,15+,16-,17?,19+,21?,23?/m1/s1
Isomeric Smiles: CC1=CC2(CC(C(=O)C2C(C13CC3)(C)O)(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)C
Cas Id
Ob Score
Mol Logp: 0.2188
Num H Donors: 4
Num H Acceptors: 9
Num Rotatable Bonds: 4
Drug Likeness: 0.3460
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Hypoloside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Hypoloside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Hypoloside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hypoloside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

姬蕨

Role

TCM_name

Source

TCMBank

Preferred

Name

JI JUE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Punctate Flakelet Fern

Role

TCM_name_en

Source

TCMBank

Preferred

Name

125905-01-3

Role

alias

Source

HERB_v2

Preferred

Name

125905-01-3

Role

alias

Source

itcmdb_public

Preferred

Name

4'-Hydroxy-2',2',4',6'-tetramethyl-3'-oxo-2',3',3'a,4'-tetrahydrospiro[cyclopropane-1,5'-inden]-7'a(1'H)-yl 2-O-acetylhexopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

4'-Hydroxy-2',2',4',6'-tetramethyl-3'-oxo-2',3',3'a,4'-tetrahydrospiro[cyclopropane-1,5'-inden]-7'a(1'H)-yl 2-O-acetylhexopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

7'a-((2-O-Acetyl-beta-D-glucopyranosyl)oxy)-1',3'a,4',7'a-tetrahydro-4'-hydroxy-2',2',4',6'-tetramethylspiro(cyclopropane-1,5'-(5H)inden)-3'(2'H)-one (3'aR-(3'aalpha,4'beta,7'aalpha))-

Role

alias

Source

HERB_v2

Preferred

Name

7'a-((2-O-Acetyl-beta-D-glucopyranosyl)oxy)-1',3'a,4',7'a-tetrahydro-4'-hydroxy-2',2',4',6'-tetramethylspiro(cyclopropane-1,5'-(5H)inden)-3'(2'H)-one (3'aR-(3'aalpha,4'beta,7'aalpha))-

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID50925315

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID50925315

Role

alias

Source

itcmdb_public

Preferred

Name

HYPOLOSIDEA

Role

alias

Source

HERB_v2

Preferred

Name

HYPOLOSIDEA

Role

alias

Source

itcmdb_public

Preferred

Name

Spiro(cyclopropane-1,5'-(5H)inden)-3'(2'H)-one, 7'a-((2-O-acetyl-beta-D-glucopyranosyl)oxy)-1',3'a,4',7'a-tetrahydro-4'-hydroxy-2',2',4',6'-tetramethyl-, (3'aR-(3'aalpha,4'beta,7'aalpha))-

Role

alias

Source

itcmdb_public

Preferred

Name

Spiro(cyclopropane-1,5'-(5H)inden)-3'(2'H)-one, 7'a-((2-O-acetyl-beta-D-glucopyranosyl)oxy)-1',3'a,4',7'a-tetrahydro-4'-hydroxy-2',2',4',6'-tetramethyl-, (3'aR-(3'aalpha,4'beta,7'aalpha))-

Role

alias

Source

HERB_v2

Preferred

Name

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] acetate

Role

alias

Source

HERB_v2

Preferred

Name

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] acetate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

姬蕨JI JUEPunctate Flakelet Fern125905-01-34'-Hydroxy-2',2',4',6'-tetramethyl-3'-oxo-2',3',3'a,4'-tetrahydrospiro[cyclopropane-1,5'-inden]-7'a(1'H)-yl 2-O-acetylhexopyranoside7'a-((2-O-Acetyl-beta-D-glucopyranosyl)oxy)-1',3'a,4',7'a-tetrahydro-4'-hydroxy-2',2',4',6'-tetramethylspiro(cyclopropane-1,5'-(5H)inden)-3'(2'H)-one (3'aR-(3'aalpha,4'beta,7'aalpha))-DTXSID50925315HYPOLOSIDEASpiro(cyclopropane-1,5'-(5H)inden)-3'(2'H)-one, 7'a-((2-O-acetyl-beta-D-glucopyranosyl)oxy)-1',3'a,4',7'a-tetrahydro-4'-hydroxy-2',2',4',6'-tetramethyl-, (3'aR-(3'aalpha,4'beta,7'aalpha))-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN029867

Npass

NPC182024

Tcmid

10900

Pub Chem

14313739147938

Tcmbank

TCMBANKIN045663

Etcm Ingredient

Hypoloside A

Itcmdb Generated

ITX-INGREDIENT-B0C08FBFCEA7

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C23H34O9/c1-11-8-23(10-20(3,4)18(28)17(23)21(5,29)22(11)6-7-22)32-19-16(30-12(2)25)15(27)14(26)13(9-24)31-19/h8,13-17,19,24,26-27,29H,6-7,9-10H2,1-5H3/t13-,14-,15+,16-,17?,19+,21?,23?/m1/s1

Mol Wt

454.5160000000001

Mol Log P

0.2188000000000003

In Ch Ikey

RYLFQOVBQSESBN-YKEAKNIBSA-N

Tcm Name

姬蕨

Tcm Name2

JI JUE

Mol2 Path

/TCM_database/2007_3d_all/10901.mol2

Reference

660

Num Hdonors

Tcm Name En

Punctate Flakelet Fern

Drug Likeness

0.346

Num Hacceptors

Isomeric Smiles

CC1=CC2(CC(C(=O)C2C(C13CC3)(C)O)(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)C

Canonical Smiles

CC1=CC2(CC(C(=O)C2C(C13CC3)(C)O)(C)C)OC4C(C(C(C(O4)CO)O)O)OC(=O)C

Herb Alias Names

HYPOLOSIDEA125905-01-3[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] acetateDTXSID509253157'a-((2-O-Acetyl-beta-D-glucopyranosyl)oxy)-1',3'a,4',7'a-tetrahydro-4'-hydroxy-2',2',4',6'-tetramethylspiro(cyclopropane-1,5'-(5H)inden)-3'(2'H)-one (3'aR-(3'aalpha,4'beta,7'aalpha))-Spiro(cyclopropane-1,5'-(5H)inden)-3'(2'H)-one, 7'a-((2-O-acetyl-beta-D-glucopyranosyl)oxy)-1',3'a,4',7'a-tetrahydro-4'-hydroxy-2',2',4',6'-tetramethyl-, (3'aR-(3'aalpha,4'beta,7'aalpha))-4'-Hydroxy-2',2',4',6'-tetramethyl-3'-oxo-2',3',3'a,4'-tetrahydrospiro[cyclopropane-1,5'-inden]-7'a(1'H)-yl 2-O-acetylhexopyranoside

Molecular Weight

454.220

Molecular Weight

454.5 g/mol

Molecular Formula

C23H34O9

Molecular Formula

C23H34O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.019

Quantitative Estimate Of Drug Likeness（Qed）

0.346