IngredientID 9942

Ajugoside

C17H26O10

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Herb: 7Ingredient: 1Target: 8Links: 15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9942
Core Entity Id: 14218
Source Entity Count: 1
Preferred Name: Ajugoside
Name En
Pubchem Id: 179611
Smiles Canonical: CC(=O)OC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)C
Molecular Formula: C17H26O10
Molecular Weight: 390.3850
Inchikey: GXCOLULDKUAXJY-BVZVNTKGSA-N
Inchi: InChI=1S/C17H26O10/c1-8(19)26-16(2)5-3-9-4-6-24-14(10(9)16)25-15-12(21)11(20)13(22)17(23,7-18)27-15/h4,6,9-15,18,20-23H,3,5,7H2,1-2H3/t9-,10?,11-,12-,13+,14?,15+,16?,17-/m1/s1
Isomeric Smiles: CC(=O)OC1(CC[C@H]2C1C(OC=C2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@](O3)(CO)O)O)O)O)C
Cas Id
Ob Score: 12.1490
Mol Logp: -1.6591
Num H Donors: 5
Num H Acceptors: 10
Num Rotatable Bonds: 4
Drug Likeness: 0.3520
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Ajugoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ajugoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ajugoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ajugoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

ajugoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

52916-96-8

Role

alias

Source

HERB_v2

Preferred

Name

52916-96-8

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

[(4aR)-7-methyl-1-[(2S,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate

Role

alias

Source

HERB_v2

Preferred

Name

[(4aR)-7-methyl-1-[(2S,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate

Role

alias

Source

itcmdb_public

Preferred

Name

ajugoside

Role

alias

Source

TCMBank

Preferred

Name

beta-D-Glucopyranoside, (1S,4aR,5R,7S,7aS)-7-(acetyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methylcyclopenta(c)pyran-1-yl

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranoside, (1S,4aR,5R,7S,7aS)-7-(acetyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methylcyclopenta(c)pyran-1-yl

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-Glucopyranoside, 7-(acetyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methylcyclopenta(c)pyran-1-yl, (1S-(1alpha,4aalpha,5alpha,7alpha,7aalpha))-

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranoside, 7-(acetyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methylcyclopenta(c)pyran-1-yl, (1S-(1alpha,4aalpha,5alpha,7alpha,7aalpha))-

Role

alias

Source

itcmdb_public

Preferred

Name

Ajugoside_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

[(1S,4Ar,5S,7S,7As)-5-Hydroxy-7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-4A,5,6,7A-Tetrahydro-1H-Cyclopenta[C]Pyran-7-Yl] Ethanoate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ajugoside_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

[(1S,4aR,5S,7S,7aS)-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] ethanoate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

[(1s,4ar,5s,7s,7as)-5-hydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1h-cyclopenta[c]pyran-7-yl] ethanoate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

ajugoside_qt

Role

alias

Source

TCMBank

Preferred

Name

鳞片玄参;龙吐珠;干地黄;匍匐筋骨草;杜仲;鲜地黄(生地);胃益母草

Role

TCM_name

Source

TCMBank

Preferred

Name

LIN PIAN XUAN SHEN;LONG TU ZHU;GAN DI HUANG;PU FU JIN GU CAO;DU ZHONG;XIAN DI HUANG;WEI YI MU CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Scale Figwort*;Bleedingheart Glorybower;Adhesive Rehmannia Dried Root;Creeping Bugle;Eucommia;Adhesive Rehmannia Fresh Root;Stomach Motherwort

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

52916-96-8[(1S,4Ar,5R,7S,7aS)-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate[(4aR)-7-methyl-1-[(2S,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetatebeta-D-Glucopyranoside, (1S,4aR,5R,7S,7aS)-7-(acetyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methylcyclopenta(c)pyran-1-ylbeta-D-Glucopyranoside, 7-(acetyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methylcyclopenta(c)pyran-1-yl, (1S-(1alpha,4aalpha,5alpha,7alpha,7aalpha))-Ajugoside_Qt[(1S,4Ar,5S,7S,7As)-5-Hydroxy-7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-4A,5,6,7A-Tetrahydro-1H-Cyclopenta[C]Pyran-7-Yl] Ethanoate[(1S,4aR,5S,7S,7aS)-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate[(1S,4aR,5S,7S,7aS)-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetateacetic acid [(1S,4aR,5S,7S,7aS)-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] esteracetic acid [(1S,4aR,5S,7S,7aS)-5-hydroxy-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] ester鳞片玄参;龙吐珠;干地黄;匍匐筋骨草;杜仲;鲜地黄(生地);胃益母草LIN PIAN XUAN SHEN;LONG TU ZHU;GAN DI HUANG;PU FU JIN GU CAO;DU ZHONG;XIAN DI HUANG;WEI YI MU CAOScale Figwort*;Bleedingheart Glorybower;Adhesive Rehmannia Dried Root;Creeping Bugle;Eucommia;Adhesive Rehmannia Fresh Root;Stomach Motherwort

Cross References

Trusted external identifiers retained for this final record.

Cas

52916-96-8

Herb

HBIN014997HBIN003257HBIN014998

Npass

NPC178887

Tcmid

816

Tcmsp

MOL003691MOL012316MOL003692MOL009020MOL009021MOL012317

Sym Map

SMIT05723SMIT14213SMIT05724SMIT10213

Pub Chem

179611986518414355414

Tcmbank

TCMBANKIN007886TCMBANKIN013348TCMBANKIN015477TCMBANKIN051060

Etcm Ingredient

ajugoside[(1S,4aR,5S,7S,7aS)-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] ethanoate

Itcmdb Generated

ITX-INGREDIENT-9F7C25E3E212ITX-INGREDIENT-F38972040E0DITX-INGREDIENT-A27B5D87C059

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C17H26O10/c1-8(19)26-16(2)5-3-9-4-6-24-14(10(9)16)25-15-12(21)11(20)13(22)17(23,7-18)27-15/h4,6,9-15,18,20-23H,3,5,7H2,1-2H3/t9-,10?,11-,12-,13+,14?,15+,16?,17-/m1/s1

Mol Wt

390.3850000000002

Smiles

CC(=O)OC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)C

Mol Log P

-1.659099999999998

Version

v1,v2

In Ch Ikey

GXCOLULDKUAXJY-BVZVNTKGSA-N

Ob Score

12.14898512.1489851212.149

Suppress

Tcm Name

鳞片玄参;龙吐珠;干地黄;匍匐筋骨草;杜仲;鲜地黄(生地);胃益母草

Tcm Name2

LIN PIAN XUAN SHEN;LONG TU ZHU;GAN DI HUANG;PU FU JIN GU CAO;DU ZHONG;XIAN DI HUANG;WEI YI MU CAO

Mol2 Path

/TCM_database/2003_3d_all/252.mol2

Reference

2, 7, 660, 1521, 5251

Num Hdonors

Tcm Name En

Scale Figwort*;Bleedingheart Glorybower;Adhesive Rehmannia Dried Root;Creeping Bugle;Eucommia;Adhesive Rehmannia Fresh Root;Stomach Motherwort

Drug Likeness

0.352

Num Hacceptors

Isomeric Smiles

CC(=O)OC1(CC[C@H]2C1C(OC=C2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@](O3)(CO)O)O)O)O)C

Molecule Weight

390.43

Canonical Smiles

CC(=O)OC1(CCC2C1C(OC=C2)OC3C(C(C(C(O3)(CO)O)O)O)O)C

Herb Alias Names

52916-96-8[(4aR)-7-methyl-1-[(2S,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate[(1S,4Ar,5R,7S,7aS)-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetatebeta-D-Glucopyranoside, (1S,4aR,5R,7S,7aS)-7-(acetyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methylcyclopenta(c)pyran-1-ylbeta-D-Glucopyranoside, 7-(acetyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methylcyclopenta(c)pyran-1-yl, (1S-(1alpha,4aalpha,5alpha,7alpha,7aalpha))-

Molecular Weight

390.150

Molecular Weight

390.43

Molecule Formula

C17H26O10

Molecular Formula

C17H26O10

Molecular Formula

C17H26O10

Molecular Formula

C17H26O10

Num Rotatable Bonds

Link Ingredient Id

5723.0

Fda Maximum Daily Dose (Fdamdd)

0.016

Quantitative Estimate Of Drug Likeness（Qed）

0.352