IngredientID 8738

8-acetylharpagide

C17H26O11

Relationship Network

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Herb: 9Ingredient: 1Target: 3Links: 12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 8738
Core Entity Id: 12880
Source Entity Count: 1
Preferred Name: 8-acetylharpagide
Name En
Pubchem Id: 139291803
Smiles Canonical: CC(=O)OC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)C
Molecular Formula: C17H26O11
Molecular Weight: 406.3840
Inchikey: CAFTUQNGDROXEZ-XBDCZORHSA-N
Inchi: InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3/t8-,9-,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1
Isomeric Smiles: CC(=O)O[C@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)C
Cas Id: 6926-14-3
Ob Score: 102.0657
Mol Logp: -2.8934
Num H Donors: 6
Num H Acceptors: 11
Num Rotatable Bonds: 4
Drug Likeness: 0.2640
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Harpagide 7-Acetate_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

[(1S,4As,5R,7S,7As)-4A,5-Dihydroxy-7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,5,6,7A-Tetrahydrocyclopenta[C]Pyran-7-Yl] Ethanoate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

8-Acetylharpagide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

8-Acetylharpagide

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

8-acetylharpagide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

8-acetylharpagide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

8-acetylharpagide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Harpagide 7-Acetate_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Harpagide 7-acetate_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Harpagide 7-acetate_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Harpagide 7-acetate_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

[(1S,4As,5R,7S,7As)-4A,5-Dihydroxy-7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,5,6,7A-Tetrahydrocyclopenta[C]Pyran-7-Yl] Ethanoate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] ethanoate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] ethanoate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

[(1s,4as,5r,7s,7as)-4a,5-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] ethanoate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

[(1s,4as,5r,7s,7as)-4a,5-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] ethanoate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(1S,4aS,5R,7S,7aS)-4a,5-Dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,4aS,5R,7S,7aS)-4a,5-Dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl acetate

Role

alias

Source

HERB_v2

Preferred

Name

6926-14-3

Role

alias

Source

HERB_v2

Preferred

Name

6926-14-3

Role

alias

Source

itcmdb_public

Preferred

Name

8--cetylharpagide

Role

alias

Source

HERB_v2

Preferred

Name

8--cetylharpagide

Role

alias

Source

itcmdb_public

Preferred

Name

8-?O-?Acetylharpagide

Role

alias

Source

itcmdb_public

Preferred

Name

8-Acetylharpagide

Role

alias

Source

itcmdb_public

Preferred

Name

8-Acetylharpagide

Role

alias

Source

HERB_v2

Preferred

Name

8-O-Acetylharpagide

Role

alias

Source

HERB_v2

Preferred

Name

8-O-acetylharpagide_qt

Role

alias

Source

HERB_v2

Preferred

Name

8-O-acetylharpagide_qt

Role

alias

Source

itcmdb_public

Preferred

Name

8-O-acetylharpagide_qt

Role

alias

Source

TCMBank

Preferred

Name

8-OAc-harpagide

Role

alias

Source

HERB_v2

Preferred

Name

8-OAc-harpagide

Role

alias

Source

itcmdb_public

Preferred

Name

8-acetylharpagide

Role

alias

Source

TCMBank

Preferred

Name

ACon1_000486

Role

alias

Source

TCMBank

Preferred

Name

Acetylharpagide

Role

alias

Source

HERB_v2

Preferred

Name

Acetylharpagide

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL523290

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL523290

Role

alias

Source

itcmdb_public

Preferred

Name

MEGxp0_000602

Role

alias

Source

TCMBank

Preferred

Name

[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate

Role

alias

Source

itcmdb_public

Preferred

Name

[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate

Role

alias

Source

HERB_v2

Preferred

Name

[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate

Role

alias

Source

TCMBank

Preferred

Name

[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

6-Epi-8-O-acetylharpagide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

6-epi-8-O-acetylharpagide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

6-epi-8-o-acetylharpagide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

杂交莸

Role

TCM_name

Source

TCMBank

Preferred

Name

ZA JIAO YOU(2)

Role

TCM_name2

Source

TCMBank

Preferred

Name

Hybrid Bluebeard*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,4aS,5S,7S,7aS)-7-(Acetyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methylcyclopenta[c]pyran-1-yl -D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

-D-Glucopyranoside, 7-(acetyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methylcyclopenta[c]pyran-1-yl, [1S-(1,4a,5,7,7a)]-

Role

alias

Source

itcmdb_public

Preferred

Name

97169-44-3

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040761199

Role

alias

Source

itcmdb_public

Preferred

Name

FS-9232

Role

alias

Source

itcmdb_public

Preferred

Name

[(1S,4aS,5S,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate

Role

alias

Source

HERB_v2

Preferred

Name

白毛夏枯草;台湾筋骨草;痢止蒿;龙吐珠;匍匐筋骨草;波斯益母草

Role

TCM_name

Source

TCMBank

Preferred

Name

BAI MAO XIA KU CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Decumbent BugIe

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Harpagide 7-Acetate_Qt[(1S,4As,5R,7S,7As)-4A,5-Dihydroxy-7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,5,6,7A-Tetrahydrocyclopenta[C]Pyran-7-Yl] Ethanoate(1S,4aS,5R,7S,7aS)-4a,5-Dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl acetate6926-14-38--cetylharpagide8-?O-?Acetylharpagide8-O-Acetylharpagide8-O-acetylharpagide_qt8-OAc-harpagideACon1_000486AcetylharpagideCHEMBL523290MEGxp0_000602[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetateacetic acid [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] esteracetic acid [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] ester6-Epi-8-O-acetylharpagide杂交莸ZA JIAO YOU(2)Hybrid Bluebeard*(1S,4aS,5S,7S,7aS)-7-(Acetyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methylcyclopenta[c]pyran-1-yl -D-glucopyranoside-D-Glucopyranoside, 7-(acetyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5-dihydroxy-7-methylcyclopenta[c]pyran-1-yl, [1S-(1,4a,5,7,7a)]-97169-44-3AKOS040761199FS-9232[(1S,4aS,5S,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate白毛夏枯草;台湾筋骨草;痢止蒿;龙吐珠;匍匐筋骨草;波斯益母草BAI MAO XIA KU CAODecumbent BugIe

Cross References

Trusted external identifiers retained for this final record.

Cas

6926-14-3

Herb

HBIN003266HBIN013612HBIN028808HBIN012330

Npass

NPC294643

Tcmid

4096817

Tcmsp

MOL007749MOL007750

Sym Map

SMIT09127SMIT09128SMIT14143

Tcm Id

1000016269194439999

Pub Chem

139291803997865021604822

Tcmbank

TCMBANKIN027312TCMBANKIN031612TCMBANKIN034731TCMBANKIN039782TCMBANKIN051135

Etcm Ingredient

8-Acetylharpagide[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] ethanoate6-epi-8-O-acetylharpagide

Itcmdb Generated

ITX-INGREDIENT-498786A45B01ITX-INGREDIENT-DCF5B0785B4DITX-INGREDIENT-45453FE7CBEC

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3/t8-,9-,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1

Mol Wt

406.3840000000001

Cas Id

6926-14-3

Smiles

CC(=O)OC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)C

Mol Log P

-2.893399999999997

Version

v1,v2

In Ch Ikey

CAFTUQNGDROXEZ-XBDCZORHSA-N

Ob Score

102.0657427102.065743102.06612.39367212.3936720512.394

Suppress

Tcm Name

杂交莸

Tcm Name2

ZA JIAO YOU(2)

Mol2 Path

/TCM_database/2007_3d_all/06818.mol2

Reference

3988

Num Hdonors

Tcm Name En

Hybrid Bluebeard*

Drug Likeness

0.264

Num Hacceptors

Isomeric Smiles

CC(=O)O[C@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)C

Molecule Weight

244.27406.43

Canonical Smiles

CC(=O)OC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)C

Herb Alias Names

8-O-Acetylharpagide6926-14-38-AcetylharpagideAcetylharpagide8-?O-?AcetylharpagideCHEMBL523290(1S,4aS,5R,7S,7aS)-4a,5-Dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl acetate[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate8-OAc-harpagide8--cetylharpagide

Molecular Weight

406.150

Molecular Weight

406.38406.4 g/mol

Molecule Formula

C17H26O11

Molecular Formula

C17H26O11

Molecular Formula

C17H26O11

Molecular Formula

C17H26O11

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.0310.602

Quantitative Estimate Of Drug Likeness（Qed）

0.264