IngredientID 21182

Stock1n-70051

C23H32O6

Relationship Network

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Herb: 12Ingredient: 1Target: 6Links: 18

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21182
Core Entity Id: 26730
Source Entity Count: 1
Preferred Name: Stock1n-70051
Name En
Pubchem Id: 441860
Smiles Canonical: CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O
Molecular Formula: C23H32O6
Molecular Weight: 404.5030
Inchikey: ODJLBQGVINUMMR-GIMXSRRZSA-N
Inchi: InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16-,17-,18+,20+,21-,22-,23-/m0/s1
Isomeric Smiles: C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O
Cas Id: 630-64-8
Ob Score: 10.8765
Mol Logp: 1.7792
Num H Donors: 3
Num H Acceptors: 6
Num Rotatable Bonds: 2
Drug Likeness: 0.2410
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Stock1N-70051

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Helveticoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Helveticoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Helveticoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Helveticoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

STOCK1N-70051

Role

preferred

Source

TCMBank

Preferred

Yes

Name

STOCK1N-70051

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Stock1N-70051

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Stock1n-70051

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Stock1n-70051

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

helveticoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyl-oxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Role

alias

Source

TCMBank

Preferred

Name

(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Role

alias

Source

TCMBank

Preferred

Name

(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5,14-dihydroxy-17-(5-keto-2H-furan-3-yl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Role

alias

Source

TCMBank

Preferred

Name

(3S,5S,8R,9S,10S,13R,14S,17R)-3-[[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxaldehyde

Role

alias

Source

TCMBank

Preferred

Name

(3S,5S,8R,9S,10S,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Role

alias

Source

TCMBank

Preferred

Name

(3S,5S,8R,9S,10S,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxaldehyde

Role

alias

Source

TCMBank

Preferred

Name

(3S,5S,8R,9S,10S,13R,14S,17S)-3,5,14-trihydroxy-17-(5-keto-2H-furan-3-yl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Role

alias

Source

TCMBank

Preferred

Name

(5S,8R,9S,10S,13R,14R,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Role

alias

Source

TCMBank

Preferred

Name

630-64-8

Role

alias

Source

itcmdb_public

Preferred

Name

630-64-8

Role

alias

Source

HERB_v2

Preferred

Name

630-64-8

Role

alias

Source

TCMBank

Preferred

Name

AC1O8PXE

Role

alias

Source

TCMBank

Preferred

Name

AKOS032437826

Role

alias

Source

HERB_v2

Preferred

Name

AKOS032437826

Role

alias

Source

itcmdb_public

Preferred

Name

C08869

Role

alias

Source

TCMBank

Preferred

Name

Deglucoerysimoside

Role

alias

Source

itcmdb_public

Preferred

Name

Deglucoerysimoside

Role

alias

Source

HERB_v2

Preferred

Name

Erizimin

Role

alias

Source

itcmdb_public

Preferred

Name

Erizimin

Role

alias

Source

HERB_v2

Preferred

Name

Erysimin

Role

alias

Source

itcmdb_public

Preferred

Name

Erysimin

Role

alias

Source

HERB_v2

Preferred

Name

Erysimotoxin

Role

alias

Source

HERB_v2

Preferred

Name

Erysimotoxin

Role

alias

Source

itcmdb_public

Preferred

Name

HMS1570A13

Role

alias

Source

TCMBank

Preferred

Name

Helveticoside

Role

alias

Source

TCMBank

Preferred

Name

Helvetikosid

Role

alias

Source

itcmdb_public

Preferred

Name

Helvetikosid

Role

alias

Source

HERB_v2

Preferred

Name

Helvetikosid [German]

Role

alias

Source

HERB_v2

Preferred

Name

Helvetikosid [German]

Role

alias

Source

itcmdb_public

Preferred

Name

Prestwick0_000646

Role

alias

Source

TCMBank

Preferred

Name

Prestwick1_000646

Role

alias

Source

TCMBank

Preferred

Name

Prestwick2_000646

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL21578329

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL21578329

Role

alias

Source

HERB_v2

Preferred

Name

SPBio_002572

Role

alias

Source

TCMBank

Preferred

Name

STOCK1N-57086

Role

alias

Source

TCMBank

Preferred

Name

Strophanthidin 3-O-beta-D-digitoxoside

Role

alias

Source

TCMBank

Preferred

Name

Strophanthidin digitoxoside

Role

alias

Source

HERB_v2

Preferred

Name

Strophanthidin digitoxoside

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-52OAE3C457

Role

alias

Source

HERB_v2

Preferred

Name

UNII-52OAE3C457

Role

alias

Source

itcmdb_public

Preferred

Name

erysimin

Role

alias

Source

TCMBank

Preferred

Name

Corchoroside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Corchoroside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

508-76-9

Role

alias

Source

HERB_v2

Preferred

Name

ALLEOSIDE A

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:186156

Role

alias

Source

HERB_v2

Preferred

Name

Card-20(22)-enolide, 3-((2,6-dideoxy-beta-D-xylohexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3-beta,5-beta)

Role

alias

Source

TCMBank

Preferred

Name

Corchorosid A

Role

alias

Source

HERB_v2

Preferred

Name

Corchorosid A [German]

Role

alias

Source

TCMBank

Preferred

Name

Corchoroside

Role

alias

Source

HERB_v2

Preferred

Name

Corchorozide A

Role

alias

Source

TCMBank

Preferred

Name

Korchoroside A

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL22142598

Role

alias

Source

HERB_v2

Preferred

Name

Strophanthidin boivinoside

Role

alias

Source

HERB_v2

Preferred

Name

corchoroside a

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Helveticoside(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyl-oxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5,14-dihydroxy-17-(5-keto-2H-furan-3-yl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde(3S,5S,8R,9S,10S,13R,14S,17R)-3-[[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxaldehyde(3S,5S,8R,9S,10S,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde(3S,5S,8R,9S,10S,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxaldehyde(3S,5S,8R,9S,10S,13R,14S,17S)-3,5,14-trihydroxy-17-(5-keto-2H-furan-3-yl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde(5S,8R,9S,10S,13R,14R,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde630-64-8AC1O8PXEAKOS032437826C08869DeglucoerysimosideEriziminErysiminErysimotoxinHMS1570A13HelvetikosidHelvetikosid [German]Prestwick0_000646Prestwick1_000646Prestwick2_000646SCHEMBL21578329SPBio_002572STOCK1N-57086Strophanthidin 3-O-beta-D-digitoxosideStrophanthidin digitoxosideUNII-52OAE3C457Corchoroside A3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde508-76-9ALLEOSIDE ACHEBI:186156Card-20(22)-enolide, 3-((2,6-dideoxy-beta-D-xylohexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3-beta,5-beta)Corchorosid ACorchorosid A [German]CorchorosideCorchorozide AKorchoroside ASCHEMBL22142598Strophanthidin boivinoside

Cross References

Trusted external identifiers retained for this final record.

Cas

630-64-8

Herb

HBIN028987HBIN044967HBIN021442

Npass

NPC16920NPC101638

Tcmid

93344036

Tcmsp

MOL003913MOL003914MOL002906

Sym Map

SMIT01440SMIT05915SMIT05916SMIT05067SMIT14750

Tcm Id

20078227492275038042217622177

Pub Chem

441860705964212303930509121956840797

Tcmbank

TCMBANKIN024320TCMBANKIN031439TCMBANKIN014731

Etcm Ingredient

HelveticosideSTOCK1N-70051Corchoroside A

Itcmdb Generated

ITX-INGREDIENT-0B9DF16861C7ITX-INGREDIENT-21105BC16E8EITX-INGREDIENT-6C712015CC05

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16-,17-,18+,20+,21-,22-,23-/m0/s1InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22+,24+,25-,26-,27+,28+,29+/m1/s1

Mol Wt

404.5030000000002534.6460000000004

Cas Id

630-64-8

Smiles

CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O

Mol Log P

1.77921.8982

Version

v1,v2

In Ch Ikey

ODJLBQGVINUMMR-GIMXSRRZSA-NQBILRDAMJUPXCX-AGAUEGNUSA-N

Ob Score

10.876520939.9098709739.9098719.91

Suppress

Num Hdonors

Drug Likeness

0.2410.48

Num Hacceptors

Isomeric Smiles

C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)OC[C@]12CC[C@H]3[C@H]([C@]1(CC[C@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O

Molecule Weight

404.55534.63|534.71

Canonical Smiles

CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=O)OCC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O

Herb Alias Names

630-64-8ErysimotoxinErysiminDeglucoerysimosideHelvetikosidEriziminHelvetikosid [German]Strophanthidin digitoxosideUNII-52OAE3C457

Molecular Weight

404.220534.280

Molecular Weight

534.64

Molecule Formula

C29H42O9

Molecular Formula

C23H32O6C29H42O9

Molecular Formula

C29H42O9

Molecular Formula

C23H32O6C29H42O9

Num Rotatable Bonds

Link Ingredient Id

1440.0

Fda Maximum Daily Dose (Fdamdd)

0.9500.961

Quantitative Estimate Of Drug Likeness（Qed）

0.2900.564