IngredientID 9915

Ajugalactone

C29H40O8

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Herb: 6Ingredient: 1Target: 3Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9915
Core Entity Id: 14189
Source Entity Count: 1
Preferred Name: Ajugalactone
Name En
Pubchem Id: 181744
Smiles Canonical: CCC1=C(C(=O)OC(C1)C(C)(C2CCC3(C2(C(=O)CC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)C
Molecular Formula: C29H40O8
Molecular Weight: 516.6310
Inchikey: LLPOMLNTBDOEOC-LYUHEGIFSA-N
Inchi: InChI=1S/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,20+,21-,22-,24+,26+,27-,28+,29+/m0/s1
Isomeric Smiles: CCC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(C(=O)C[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)C
Cas Id: 42975-12-2
Ob Score: 17.3250
Mol Logp: 2.1630
Num H Donors: 4
Num H Acceptors: 8
Num Rotatable Bonds: 3
Drug Likeness: 0.4180
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Ajugalactone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ajugalactone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ajugalactone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ajugalactone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ajugalactone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(22R)-2beta,3beta,14,20-tetrahydroxy-22,26-epoxy-5beta-stigmasta-7,24-diene-6,12,26-trione

Role

alias

Source

itcmdb_public

Preferred

Name

(22R)-2beta,3beta,14,20-tetrahydroxy-22,26-epoxy-5beta-stigmasta-7,24-diene-6,12,26-trione

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxy-ethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-dione

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-dione

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-6-keto-5-methyl-2,3-dihydropyran-2-yl]-1-hydroxy-ethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-quinone

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,5R,9R,10R,13R,14R,17S)-17-[1-(4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-dione

Role

alias

Source

TCMBank

Preferred

Name

42975-12-2

Role

alias

Source

TCMBank

Preferred

Name

42975-12-2

Role

alias

Source

HERB_v2

Preferred

Name

42975-12-2

Role

alias

Source

itcmdb_public

Preferred

Name

AC1NSUZW

Role

alias

Source

TCMBank

Preferred

Name

C08810

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:27984

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:27984

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2087160

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2087160

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID80962819

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID80962819

Role

alias

Source

itcmdb_public

Preferred

Name

LMST01040152

Role

alias

Source

HERB_v2

Preferred

Name

LMST01040152

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL26485882

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL26485882

Role

alias

Source

itcmdb_public

Preferred

Name

Stigmasta-7,24-dien-26-oic acid, 2,3,14,20,22-pentahydroxy-6,12-dioxo-, delta-lactone, (2beta,3beta,5beta,22R)-

Role

alias

Source

HERB_v2

Preferred

Name

Stigmasta-7,24-dien-26-oic acid, 2,3,14,20,22-pentahydroxy-6,12-dioxo-, delta-lactone, (2beta,3beta,5beta,22R)-

Role

alias

Source

itcmdb_public

Preferred

Name

ajugalactone

Role

alias

Source

TCMBank

Preferred

Name

白毛夏枯草

Role

TCM_name

Source

TCMBank

Preferred

Name

BAI MAO XIA KU CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Decumbent Bugle

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(22R)-2beta,3beta,14,20-tetrahydroxy-22,26-epoxy-5beta-stigmasta-7,24-diene-6,12,26-trione(2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxy-ethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-dione(2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-dione(2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-6-keto-5-methyl-2,3-dihydropyran-2-yl]-1-hydroxy-ethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-quinone(2S,3R,5R,9R,10R,13R,14R,17S)-17-[1-(4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-dione42975-12-2AC1NSUZWC08810CHEBI:27984CHEMBL2087160DTXSID80962819LMST01040152SCHEMBL26485882Stigmasta-7,24-dien-26-oic acid, 2,3,14,20,22-pentahydroxy-6,12-dioxo-, delta-lactone, (2beta,3beta,5beta,22R)-白毛夏枯草BAI MAO XIA KU CAODecumbent Bugle

Cross References

Trusted external identifiers retained for this final record.

Cas

42975-12-2

Herb

HBIN014968

Tcmid

794

Tcmsp

MOL007771

Sym Map

SMIT09146SMIT14206

Pub Chem

181744

Tcmbank

TCMBANKIN021494TCMBANKIN051687

Etcm Ingredient

Ajugalactone

Itcmdb Generated

ITX-INGREDIENT-0B2E36EE138AITX-INGREDIENT-A5601416DEFF

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,20+,21-,22-,24+,26+,27-,28+,29+/m0/s1

Mol Wt

516.6310000000002

Cas Id

42975-12-2

Smiles

CCC1=C(C(=O)OC(C1)C(C)(C2CCC3(C2(C(=O)CC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)C

Mol Log P

2.163

Version

v1,v2

In Ch Ikey

LLPOMLNTBDOEOC-LYUHEGIFSA-N

Ob Score

17.32517.3252695417.32527

Suppress

Tcm Name

白毛夏枯草

Tcm Name2

BAI MAO XIA KU CAO

Mol2 Path

/TCM_database/2003_3d_all/248.mol2

Reference

6, 658, 4483

Num Hdonors

Tcm Name En

Decumbent Bugle

Drug Likeness

0.418

Num Hacceptors

Isomeric Smiles

CCC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(C(=O)C[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)C

Molecule Weight

516.69

Canonical Smiles

CCC1=C(C(=O)OC(C1)C(C)(C2CCC3(C2(C(=O)CC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)C

Herb Alias Names

42975-12-2(2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-dioneCHEBI:27984(22R)-2beta,3beta,14,20-tetrahydroxy-22,26-epoxy-5beta-stigmasta-7,24-diene-6,12,26-trioneStigmasta-7,24-dien-26-oic acid, 2,3,14,20,22-pentahydroxy-6,12-dioxo-, delta-lactone, (2beta,3beta,5beta,22R)-CHEMBL2087160SCHEMBL26485882DTXSID80962819LMST01040152

Molecular Weight

516.270

Molecular Weight

516.62

Molecule Formula

C29H40O8

Molecular Formula

C29H40O8

Molecular Formula

C29H40O8

Molecular Formula

C29H40O8

Num Rotatable Bonds

Link Ingredient Id

9146.0

Fda Maximum Daily Dose (Fdamdd)

0.174

Quantitative Estimate Of Drug Likeness（Qed）

0.323