CMAUP Plant Ingredients

10 Known Ingredients in Total

Unique ingredients have been isolated from this plant.
Plant-Ingredients Associations were manually curated from publications or collected from other databases.

7 Ingredients with Available Activity

Unique ingredients have activity data available.

Ingredient Structrual Cards

Ingredient ID: NPC98750
Formula: C12H23NO8

Common Name	n.a.
IUPAC Name	(2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)piperidin-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILES	OC[C@H]1NCC[C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
Standard InCHI	InChI=1S/C12H23NO8/c14-3-5-8(16)6(1-2-13-5)20-12-11(19)10(18)9(17)7(4-15)21-12/h5-19H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-/m1/s1
Standard InCHIKey	ZFBSYXPXCAAPOU-FYKVHUBJSA-N
Ingredient External Links	PubChem CID: 10852369
Plant-Ingredient Association Reference	PMID: 9544568 PMID: 9157194 Database: NPASS [NPC98750]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Castanospermum australe	Castanospermum	Fabaceae
Morus bombycis	Morus	Moraceae
Xanthocercis zambesiaca	Xanthocercis	Fabaceae
aglaonema treubii	Aglaonema	Araceae

Ingredient ID: NPC8087
Formula: C6H13NO4

Common Name	2,5-Dideoxy-2,5-Imino-D-Mannitol
IUPAC Name	(2R,3R,4R,5R)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
Canonical SMILES	OC[C@H]1N[C@@H]([C@H]([C@@H]1O)O)CO
Standard InCHI	InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1
Standard InCHIKey	PFYHYHZGDNWFIF-KVTDHHQDSA-N
Ingredient External Links	PubChem CID: 124702 ZINC ID: ZINC000001492230 ChEMBL ID: CHEMBL312653
Plant-Ingredient Association Reference	PMID: 9544568 Database: NPASS [NPC8087]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Castanospermum australe	Castanospermum	Fabaceae
Morus bombycis	Morus	Moraceae
Hyacinthus orientalis	Hyacinthus	Hyacinthaceae
Xanthocercis zambesiaca	Xanthocercis	Fabaceae
Angylocalyx pynaertii	Angylocalyx	Fabaceae
Scorzoneroides autumnalis	Scorzoneroides	Asteraceae
Glycyrrhiza glabra	Glycyrrhiza	Fabaceae
aglaonema treubii	Aglaonema	Araceae
Lactuca floridana	Lactuca	Asteraceae
Glycyrrhiza uralensis	Glycyrrhiza	Fabaceae
Commelina communis	Commelina	Commelinaceae

Ingredient ID: NPC76726
Formula: C6H13NO3

Common Name	Fagomine
IUPAC Name	(2R,3R,4R)-2-(hydroxymethyl)piperidine-3,4-diol
Canonical SMILES	OC[C@H]1NCC[C@H]([C@@H]1O)O
Standard InCHI	InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5-,6-/m1/s1
Standard InCHIKey	YZNNBIPIQWYLDM-HSUXUTPPSA-N
Ingredient External Links	PubChem CID: 72259 ZINC ID: ZINC000004098580 ChEMBL ID: CHEMBL108084
Plant-Ingredient Association Reference	PMID: 9544568 PMID: 9157194 Database: NPASS [NPC76726]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Erythrina speciosa	Erythrina	Fabaceae
Prunus prostrata	Prunus	Rosaceae
Castanospermum australe	Castanospermum	Fabaceae
Morus bombycis	Morus	Moraceae
Richteria pyrethroides	Richteria	Asteraceae
Xanthocercis zambesiaca	Xanthocercis	Fabaceae
Piper divaricatum	Piper	Piperaceae
Helichrysum drakensbergense	Helichrysum	Asteraceae
Santolina pectinata	Santolina	Asteraceae
Prosopis africana	Prosopis	Fabaceae
Commiphora sphaerocarpa	Commiphora	Burseraceae
Satureja vulgaris	Satureja	Lamiaceae
Morus alba	Morus	Moraceae
aglaonema treubii	Aglaonema	Araceae

Ingredient ID: NPC75435
Formula: C7H15NO5

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	OC[C@H]1N[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
Standard InCHI	InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/t3-,4-,5-,6+,7+/m1/s1
Standard InCHIKey	CLVUFWXGNIFGNC-OVHBTUCOSA-N
Ingredient External Links	ChEMBL ID: CHEMBL501355
Plant-Ingredient Association Reference	PMID: 9544568 Database: NPASS [NPC75435]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Castanospermum australe	Castanospermum	Fabaceae
Morus bombycis	Morus	Moraceae
Xanthocercis zambesiaca	Xanthocercis	Fabaceae
aglaonema treubii	Aglaonema	Araceae

Ingredient ID: NPC70574
Formula: C12H23NO8

Common Name	n.a.
IUPAC Name	(2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CCN[C@@H]2CO)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI	InChI=1S/C12H23NO8/c14-3-5-11(6(16)1-2-13-5)21-12-10(19)9(18)8(17)7(4-15)20-12/h5-19H,1-4H2/t5-,6-,7-,8-,9+,10-,11-,12+/m1/s1
Standard InCHIKey	SBRQYNWRPMAGGE-WUYFHPBOSA-N
Ingredient External Links	PubChem CID: 21591966
Plant-Ingredient Association Reference	PMID: 9544568 PMID: 9157194 Database: NPASS [NPC70574]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Castanospermum australe	Castanospermum	Fabaceae
Morus bombycis	Morus	Moraceae
Xanthocercis zambesiaca	Xanthocercis	Fabaceae
aglaonema treubii	Aglaonema	Araceae

Ingredient ID: NPC306462
Formula: C6H13NO4

Common Name	Duvoglustat
IUPAC Name	(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol
Canonical SMILES	OC[C@H]1NC[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI	InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
Standard InCHIKey	LXBIFEVIBLOUGU-JGWLITMVSA-N
Ingredient External Links	PubChem CID: 29435 ZINC ID: ZINC000003794714 ChEMBL ID: CHEMBL307429
Plant-Ingredient Association Reference	PMID: 9544568 Database: NPASS [NPC306462]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Castanospermum australe	Castanospermum	Fabaceae
Morus bombycis	Morus	Moraceae
Taxillus chinensis	Taxillus	Loranthaceae
Xanthocercis zambesiaca	Xanthocercis	Fabaceae
Morus alba	Morus	Moraceae
aglaonema treubii	Aglaonema	Araceae
Cinnamosma macrocarpa	Cinnamosma	Canellaceae

Ingredient ID: NPC290106
Formula: C6H13NO3

Common Name	3-Epifagomine
IUPAC Name	(2R,3R,4S)-2-(hydroxymethyl)piperidine-3,4-diol
Canonical SMILES	OC[C@H]1NCC[C@@H]([C@@H]1O)O
Standard InCHI	InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5+,6-/m1/s1
Standard InCHIKey	YZNNBIPIQWYLDM-NGJCXOISSA-N
Ingredient External Links	PubChem CID: 10290867 ZINC ID: ZINC000013601808 ChEMBL ID: CHEMBL456583
Plant-Ingredient Association Reference	PMID: 9544568 PMID: 9157194 Database: NPASS [NPC290106]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Erythrina speciosa	Erythrina	Fabaceae
Prunus prostrata	Prunus	Rosaceae
Castanospermum australe	Castanospermum	Fabaceae
Morus bombycis	Morus	Moraceae
Richteria pyrethroides	Richteria	Asteraceae
Xanthocercis zambesiaca	Xanthocercis	Fabaceae
Piper divaricatum	Piper	Piperaceae
Helichrysum drakensbergense	Helichrysum	Asteraceae
Santolina pectinata	Santolina	Asteraceae
Prosopis africana	Prosopis	Fabaceae
Commiphora sphaerocarpa	Commiphora	Burseraceae
Satureja vulgaris	Satureja	Lamiaceae
Morus alba	Morus	Moraceae
aglaonema treubii	Aglaonema	Araceae

Ingredient ID: NPC193593
Formula: C6H13NO3

Common Name	n.a.
IUPAC Name	(2R,3S,4S)-2-(hydroxymethyl)piperidine-3,4-diol
Canonical SMILES	OC[C@H]1NCC[C@@H]([C@H]1O)O
Standard InCHI	InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5+,6+/m1/s1
Standard InCHIKey	YZNNBIPIQWYLDM-SRQIZXRXSA-N
Ingredient External Links	PubChem CID: 10678391
Plant-Ingredient Association Reference	PMID: 9157194 Database: NPASS [NPC193593]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Xanthocercis zambesiaca	Xanthocercis	Fabaceae

Ingredient ID: NPC180777
Formula: C30H50O2

Common Name	Canophyllol
IUPAC Name	(4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
Canonical SMILES	OC[C@@]12CCC(C[C@H]2[C@]2([C@@](CC1)(C)[C@H]1CC[C@]3([C@H]([C@@]1(CC2)C)CCC(=O)[C@@H]3C)C)C)(C)C
Standard InCHI	InChI=1S/C30H50O2/c1-20-21(32)8-9-22-26(20,4)11-10-23-27(22,5)13-14-29(7)24-18-25(2,3)12-16-30(24,19-31)17-15-28(23,29)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24-,26+,27-,28+,29-,30+/m0/s1
Standard InCHIKey	YPWQSKQSNNTXOL-TWWFCBCGSA-N
Ingredient External Links	PubChem CID: 7330581 ZINC ID: ZINC000004104812 ChEMBL ID: CHEMBL483012
Plant-Ingredient Association Reference	Database: UNPD [] Database: NPASS [NPC180777]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Tripterygium wilfordii	Tripterygium	Celastraceae
Maytenus laevis	Maytenus	Celastraceae
Curculigo orchioides	Curculigo	Hypoxidaceae
Strychnos decussata	Strychnos	Loganiaceae
Eugenia myrcianthes	Eugenia	Myrtaceae
Jacobaea persoonii	Jacobaea	Asteraceae
Xanthocercis zambesiaca	Xanthocercis	Fabaceae
Crocus sieberi	Crocus	Iridaceae
Montanoa karwinskii	Montanoa	Asteraceae
Salix matsudana	Salix	Salicaceae
Verbena bonariensis	Verbena	Verbenaceae
Gynochthodes officinalis	Gynochthodes	Rubiaceae

Ingredient ID: NPC126664
Formula: C8H15NO4

Common Name	Castanospermine
IUPAC Name	(1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
Canonical SMILES	O[C@@H]1[C@@H](O)CN2[C@@H]([C@H]1O)[C@@H](O)CC2
Standard InCHI	InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1
Standard InCHIKey	JDVVGAQPNNXQDW-TVNFTVLESA-N
Ingredient External Links	PubChem CID: 54445 ChEMBL ID: CHEMBL311226
Plant-Ingredient Association Reference	PMID: 9544568 Database: NPASS [NPC126664]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Erythrina speciosa	Erythrina	Fabaceae
Prunus prostrata	Prunus	Rosaceae
Castanospermum australe	Castanospermum	Fabaceae
Morus bombycis	Morus	Moraceae
Richteria pyrethroides	Richteria	Asteraceae
Xanthocercis zambesiaca	Xanthocercis	Fabaceae
Piper divaricatum	Piper	Piperaceae
Helichrysum drakensbergense	Helichrysum	Asteraceae
Santolina pectinata	Santolina	Asteraceae
Prosopis africana	Prosopis	Fabaceae
Commiphora sphaerocarpa	Commiphora	Burseraceae
Satureja vulgaris	Satureja	Lamiaceae
aglaonema treubii	Aglaonema	Araceae

Properties

Ingredient ID	Formulae	Name	MW	AlogP	MlogP	XlogP	# HBA	# HBD	PSA	# Rotatable Bond	# Ring	# Heacy Atom	Lipinski RO5 Violation
NPC126664	C8H15NO4	Castanospermine	189.1	-2.3448	1.79	-1.792	5	4	84.16	4	2	13	0
NPC180777	C30H50O2	Canophyllol	442.38	2.1268	4.54	10.426	2	1	37.3	9	5	32	1
NPC193593	C6H13NO3		147.0895433	-2.2173	1.68	-0.757	4	4	72.72	4	1	10	0
NPC290106	C6H13NO3	3-Epifagomine	147.09	-2.2173	1.68	-0.757	4	4	72.72	4	1	10	0
NPC306462	C6H13NO4	Duvoglustat	163.08	-2.44	1.57	-0.929	5	5	92.95	5	1	11	0
NPC70574	C12H23NO8		309.1423667	-3.9642	1.79	-3.152	9	7	151.87	10	2	21	1
NPC75435	C7H15NO5		193.1	-2.9507	1.57	-1.172	6	6	113.18	7	1	13	1
NPC76726	C6H13NO3	Fagomine	147.09	-2.2173	1.68	-0.757	4	4	72.72	4	1	10	0
NPC8087	C6H13NO4	2,5-Dideoxy-2,5-Imino-D-Mannitol	163.08	-2.44	1.57	-0.929	5	5	92.95	6	1	11	0
NPC98750	C12H23NO8		309.1423667	-3.9642	1.79	-2.294	9	7	151.87	10	2	21	1

Download Data

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Data Section	Select to Download
1. General Information & structure data (InChi, InChiKey, SMILES)
2. Physico-chemical Properties