IngredientID 24812

Lokundjoside

C29H44O10

Relationship Network

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Herb: 4Ingredient: 1Target: 4Links: 8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24812
Core Entity Id: 30773
Source Entity Count: 1
Preferred Name: Lokundjoside
Name En
Pubchem Id: 3032517
Smiles Canonical: CC1C(C(C(C(O1)OC2CCC3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)C)O)O)O
Molecular Formula: C29H44O10
Molecular Weight: 552.6610
Inchikey: WRORFDCUNLGVJF-KYPKZMEESA-N
Inchi: InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19+,21+,22-,23+,24+,25-,26+,27+,28-,29-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)C)O)O)O
Cas Id: 6869-51-8
Ob Score: 10.7710
Mol Logp: 0.5418
Num H Donors: 6
Num H Acceptors: 10
Num Rotatable Bonds: 3
Drug Likeness: 0.2150
Polar Surface Area: 166.0000
Molecular Volume
Alogp

Names

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

Name

Lokundjoside_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Lokundjoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Lokundjoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Lokundjoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Lokundjoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Lokundjoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Lokundjoside_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Lokundjoside_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Lokundjoside_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Lokundjoside_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

11050-23-0

Role

alias

Source

TCMBank

Preferred

Name

3-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

3-[(3S,5S,8R,9S,10R,11R,13R,17R)-5,11,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Role

alias

Source

TCMBank

Preferred

Name

3-beta-(alpha-L-Rhamnopyranoside)-5,11-alpha,14-beta-trihydroxy-5-beta-card(20,22)enolide

Role

alias

Source

TCMBank

Preferred

Name

3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,11alpha,14-trihydroxy-5beta-card-20(22)-enolide

Role

alias

Source

HERB_v2

Preferred

Name

3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,11alpha,14-trihydroxy-5beta-card-20(22)-enolide

Role

alias

Source

itcmdb_public

Preferred

Name

3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,11alpha,14-trihydroxy-5beta-card-20(22)-enolide

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5,11-alpha,14-trihydroxy-

Role

alias

Source

TCMBank

Preferred

Name

51806-53-2

Role

alias

Source

TCMBank

Preferred

Name

6869-51-8

Role

alias

Source

itcmdb_public

Preferred

Name

6869-51-8

Role

alias

Source

HERB_v2

Preferred

Name

6869-51-8

Role

alias

Source

TCMBank

Preferred

Name

AC1MHU93

Role

alias

Source

TCMBank

Preferred

Name

Bipindogenin 3-O-alpha-L-rhamnoside

Role

alias

Source

HERB_v2

Preferred

Name

Bipindogenin 3-O-alpha-L-rhamnoside

Role

alias

Source

TCMBank

Preferred

Name

Bipindogenin 3-O-alpha-L-rhamnoside

Role

alias

Source

itcmdb_public

Preferred

Name

Bipindogenin-L-rhamnosid

Role

alias

Source

TCMBank

Preferred

Name

Bipindogenin-L-rhamnosid [German]

Role

alias

Source

TCMBank

Preferred

Name

C08874

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:27799

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:27799

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:27799

Role

alias

Source

itcmdb_public

Preferred

Name

Cuspidoside

Role

alias

Source

itcmdb_public

Preferred

Name

Cuspidoside

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID101127476

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID101127476

Role

alias

Source

HERB_v2

Preferred

Name

LMST01120014

Role

alias

Source

HERB_v2

Preferred

Name

LMST01120014

Role

alias

Source

itcmdb_public

Preferred

Name

LS-52328

Role

alias

Source

TCMBank

Preferred

Name

Locundioside

Role

alias

Source

itcmdb_public

Preferred

Name

Locundioside

Role

alias

Source

HERB_v2

Preferred

Name

Lokundjosid

Role

alias

Source

TCMBank

Preferred

Name

Lokundjosid [German]

Role

alias

Source

TCMBank

Preferred

Name

lokundjoside

Role

alias

Source

TCMBank

Preferred

Name

Bipindoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

bipindoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3I(2),5I(2),11I+/-)-3-[(6-Deoxy-I+/--L-talopyranosyl)oxy]-5,11,14-trihydroxycard-20(22)-enolide

Role

alias

Source

HERB_v2

Preferred

Name

3-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Role

alias

Source

HERB_v2

Preferred

Name

6246-79-3

Role

alias

Source

itcmdb_public

Preferred

Name

C08851

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:3115

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID401129364

Role

alias

Source

HERB_v2

Preferred

Name

Q27105945

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Lokundjoside_Qt11050-23-03-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one3-[(3S,5S,8R,9S,10R,11R,13R,17R)-5,11,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one3-beta-(alpha-L-Rhamnopyranoside)-5,11-alpha,14-beta-trihydroxy-5-beta-card(20,22)enolide3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,11alpha,14-trihydroxy-5beta-card-20(22)-enolide4-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one4-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one4-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5,11-alpha,14-trihydroxy-51806-53-26869-51-8AC1MHU93Bipindogenin 3-O-alpha-L-rhamnosideBipindogenin-L-rhamnosidBipindogenin-L-rhamnosid [German]C08874CHEBI:27799CuspidosideDTXSID101127476LMST01120014LS-52328LocundiosideLokundjosidLokundjosid [German]Bipindoside(3I(2),5I(2),11I+/-)-3-[(6-Deoxy-I+/--L-talopyranosyl)oxy]-5,11,14-trihydroxycard-20(22)-enolide3-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one6246-79-3C08851CHEBI:3115DTXSID401129364Q27105945

Cross References

Trusted external identifiers retained for this final record.

Cas

6869-51-8

Herb

HBIN033481HBIN033482HBIN018543

Npass

NPC73433NPC34192

Tcmid

1294530662

Tcmsp

MOL003417MOL003418

Sym Map

SMIT05490SMIT05491SMIT16331

Pub Chem

303251744186511953918

Tcmbank

TCMBANKIN010451TCMBANKIN031104TCMBANKIN021712

Etcm Ingredient

Lokundjoside

Itcmdb Generated

ITX-INGREDIENT-3D2A9BF7E189

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19+,21+,22-,23+,24+,25-,26+,27+,28-,29-/m0/s1

Mol Wt

552.6610000000005

Cas Id

6869-51-8

Smiles

CC1C(C(C(C(O1)OC2CCC3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)C)O)O)O

Mol Log P

0.5417999999999998

Version

v1,v2

In Ch Ikey

WRORFDCUNLGVJF-WGLBOFLQSA-N

Ob Score

10.77110.7713465810.77134732.81632.81632932.81632922

Suppress

Num Hdonors

Drug Likeness

0.215

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)C)O)O)O

Molecule Weight

406.57552.73

Canonical Smiles

CC1C(C(C(C(O1)OC2CCC3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)C)O)O)O

Herb Alias Names

CuspidosideLocundioside6869-51-8Bipindogenin 3-O-alpha-L-rhamnoside3-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,11alpha,14-trihydroxy-5beta-card-20(22)-enolideCHEBI:27799DTXSID101127476LMST01120014

Molecular Weight

552.290

Molecular Weight

552.65

Molecular Formula

C29H44O10

Molecular Formula

C29H44O10

Molecular Formula

C29H44O10

Num Rotatable Bonds

Link Ingredient Id

5490.0

Fda Maximum Daily Dose (Fdamdd)

0.952

Quantitative Estimate Of Drug Likeness（Qed）

0.273