CMAUP Plant Ingredients

8 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.

5 Ingredients with Available Activity

Unique ingredients have activity data available.

Ingredient Structrual Cards

Ingredient ID: NPC8219
Formula: C18H32O2

Common Name	9-Octadecynoic Acid
IUPAC Name	octadec-9-ynoic acid
Canonical SMILES	CCCCCCCCC#CCCCCCCCC(=O)O
Standard InCHI	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20)
Standard InCHIKey	RGTIBVZDHOMOKC-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 68167 ZINC ID: ZINC000008221125 ChEMBL ID: CHEMBL482804
Plant-Ingredient Association Reference	Database: UNPD [] Database: NPASS [NPC8219]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Panax ginseng	Panax	Araliaceae
Linum album	Linum	Linaceae

Ingredient ID: NPC18980
Formula: C21H20O8

Common Name	n.a.
IUPAC Name	(5aR,8aR,9S)-4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Canonical SMILES	COc1cc(cc(c1O)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2O
Standard InCHI	InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16-,17-/m0/s1
Standard InCHIKey	JGGWNGRBXJWAOC-POJUEXTFSA-N
Ingredient External Links	PubChem CID: 11860863 ZINC ID: ZINC000000576064
Plant-Ingredient Association Reference	Database: TCMID [23138]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Commiphora mukul	Commiphora	Burseraceae
Linum album	Linum	Linaceae

Ingredient ID: NPC187777
Formula: C18H26O2

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	CCCC/C=C/C#CC#CCCCCCCCC(=O)O
Standard InCHI	InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,11-17H2,1H3,(H,19,20)/b6-5+
Standard InCHIKey	ACHMRCSARDWYGC-AATRIKPKSA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD110259] Database: NPASS [NPC187777]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Linum album	Linum	Linaceae

Ingredient ID: NPC163527
Formula: C21H20O8

Common Name	n.a.
IUPAC Name	(5aR,8aR,9R)-4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Canonical SMILES	COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2O
Standard InCHI	InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16+,17-/m0/s1
Standard InCHIKey	JGGWNGRBXJWAOC-HKJPBSJPSA-N
Ingredient External Links	PubChem CID: 92129 ZINC ID: ZINC000003776888
Plant-Ingredient Association Reference	Database: NPASS [NPC163527]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Sinopodophyllum hexandrum	Sinopodophyllum	Berberidaceae
Eremophila mitchellii	Eremophila	Scrophulariaceae
Punica granatum	Punica	Lythraceae
Schefflera capitata	Schefflera	Araliaceae
Linum album	Linum	Linaceae
Senecio mexicanus	Senecio	Asteraceae
Dimorphotheca sinuata	Dimorphotheca	Asteraceae

Ingredient ID: NPC150943
Formula: C21H20O8

Common Name	4'-Demethylpodophyllotoxin
IUPAC Name	(5R,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Canonical SMILES	COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O
Standard InCHI	InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19-/m0/s1
Standard InCHIKey	YVCVYCSAAZQOJI-BTINSWFASA-N
Ingredient External Links	PubChem CID: 122667 ZINC ID: ZINC000004098756 ChEMBL ID: CHEMBL28941
Plant-Ingredient Association Reference	Database: NPASS [NPC150943]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Sinopodophyllum hexandrum	Sinopodophyllum	Berberidaceae
Swertia paniculata	Swertia	Gentianaceae
Sinopodophyllum emodi	Sinopodophyllum	Berberidaceae
Dysosma versipellis	Dysosma	Berberidaceae
Diphylleia sinensis	Diphylleia	Berberidaceae
Schefflera capitata	Schefflera	Araliaceae
Linum album	Linum	Linaceae
Senecio mexicanus	Senecio	Asteraceae
Croton nitens	Croton	Euphorbiaceae
Dimorphotheca sinuata	Dimorphotheca	Asteraceae

Ingredient ID: NPC149505
Formula: C23H24O8

Common Name	Beta-Peltatin-A Methylether
IUPAC Name	(5aR,8aR,9R)-4-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
Canonical SMILES	COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2OC
Standard InCHI	InChI=1S/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3/t12-,18+,19-/m0/s1
Standard InCHIKey	BFKORKXLSJUYSS-RQUSPXKASA-N
Ingredient External Links	PubChem CID: 159962 ZINC ID: ZINC000004098845 ChEMBL ID: CHEMBL483004
Plant-Ingredient Association Reference	Database: NPASS [NPC149505]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Tabebuia rosea	Tabebuia	Bignoniaceae
Lathyrus macrorrhizus	Lathyrus	Fabaceae
Escallonia philippiana	Escallonia	Escalloniaceae
Bursera fagaroides	Bursera	Burseraceae
Aglaia meridionalis	Aglaia	Meliaceae
Arcangelisia gusanlung	Arcangelisia	Menispermaceae
Hippocratea indica	Hippocratea	Celastraceae
Entandrophragma cylindricum	Entandrophragma	Meliaceae
Tanacetum santolina	Tanacetum	Asteraceae
Matteuccia struthiopteris	Matteuccia	Onocleaceae
Dunaliella acidophila	Dunaliella	Dunaliellaceae
Leptospermum scoparium	Leptospermum	Myrtaceae
Senecio erraticus	Senecio	Asteraceae
Chamaemelum scariosum	Chamaemelum	Asteraceae
Magnolia acuminata	Magnolia	Magnoliaceae
Ficus maxima	Ficus	Moraceae
Timonius kaniensis	Timonius	Rubiaceae
Artemisia schmidtiana	Artemisia	Asteraceae
Simmondsia chinensis	Simmondsia	Simmondsiaceae
Millettia racemosa	Millettia	Fabaceae
Gleichenia glauca	Gleichenia	Gleicheniaceae
Juniperus thurifera	Juniperus	Cupressaceae
Helipterum strictum	Helipterum	Asteraceae
Allium ursinum	Allium	Amaryllidaceae
Crotalaria lechnaultii	Crotalaria	Fabaceae
Copaifera paupera	Copaifera	Fabaceae
Cleidion brevipetiolatum	Cleidion	Euphorbiaceae
Citrus tankan	Citrus	Rutaceae
Brickellia pendula	Brickellia	Asteraceae
Coleus carnosus	Coleus	Lamiaceae
Plumbago europaea	Plumbago	Plumbaginaceae
Linum album	Linum	Linaceae
Hesperocyparis nevadensis	Hesperocyparis	Cupressaceae
Ophioglossum vulgatum	Ophioglossum	Ophioglossaceae
Ammi majus	Ammi	Apiaceae

Ingredient ID: NPC115281
Formula: C22H22O8

Common Name	Beta-Peltatin A
IUPAC Name	(5aR,8aR,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Canonical SMILES	COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2O
Standard InCHI	InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18-/m0/s1
Standard InCHIKey	HLBPOYVRLSXWJJ-PDSMFRHLSA-N
Ingredient External Links	PubChem CID: 92122 ZINC ID: ZINC000003871713 ChEMBL ID: CHEMBL97543
Plant-Ingredient Association Reference	Database: NPASS [NPC115281]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Swertia paniculata	Swertia	Gentianaceae
Pulsatilla chinensis	Pulsatilla	Ranunculaceae
Eremophila mitchellii	Eremophila	Scrophulariaceae
Punica granatum	Punica	Lythraceae
Bridelia ferruginea	Bridelia	Phyllanthaceae
Linum album	Linum	Linaceae
Croton nitens	Croton	Euphorbiaceae

Ingredient ID: NPC101830
Formula: C18H16O7

Common Name	Penduletin
IUPAC Name	5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxychromen-4-one
Canonical SMILES	COc1c(oc2c(c1=O)c(O)c(c(c2)OC)OC)c1ccc(cc1)O
Standard InCHI	InChI=1S/C18H16O7/c1-22-12-8-11-13(14(20)17(12)23-2)15(21)18(24-3)16(25-11)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3
Standard InCHIKey	YSXFFLGRZJWNFM-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 5320462 ZINC ID: ZINC000014644952 ChEMBL ID: CHEMBL165509
Plant-Ingredient Association Reference	Database: NPASS [NPC101830]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Prunus cerasoides	Prunus	Rosaceae
Artemisia apiacea	Artemisia	Asteraceae
Espeletia moritziana	Espeletia	Asteraceae
Vernonia leopoldi	Vernonia	Asteraceae
Millettia zechiana	Millettia	Fabaceae
Brachylaena ramiflora	Brachylaena	Asteraceae
Kielmeyera albopunctata	Kielmeyera	Calophyllaceae
Uvaria cherrevensis	Uvaria	Annonaceae
Senecio kaempferi	Senecio	Asteraceae
Callicarpa pilosissima	Callicarpa	Lamiaceae
Varthemia iphionoides	Varthemia	Asteraceae
Isodon coetsa	Isodon	Lamiaceae
Fagraea fragrans	Fagraea	Gentianaceae
Delphinium brownii	Delphinium	Ranunculaceae
Glycyrrhiza echinata	Glycyrrhiza	Fabaceae
Lycopodium contiguum	Lycopodium	Lycopodiaceae
Robinsonia gracilis	Robinsonia	Asteraceae
Polygala arillata	Polygala	Polygalaceae
Chrysanthemum indicum	Chrysanthemum	Asteraceae
Nuxia oppositifolia	Nuxia	Stilbaceae
Artemisia annua	Artemisia	Asteraceae
Mundulea striata	Mundulea	Fabaceae
Acer triflorum	Acer	Sapindaceae
Dovyalis abyssinica	Dovyalis	Salicaceae
Linum album	Linum	Linaceae
Asplenium septentrionale	Asplenium	Aspleniaceae
Drimia sanguinea	Drimia	Hyacinthaceae
Eucalyptus cordata	Eucalyptus	Myrtaceae
Nectandra rubra	Nectandra	Lauraceae
Jasonia montana	Jasonia	Asteraceae
Colliguaja salicifolia	Colliguaja	Euphorbiaceae
Nephelium mutabile	Nephelium	Sapindaceae
Fritillaria ussuriensis	Fritillaria	Liliaceae
Panda oleosa	Panda	Pandaceae
Achillea tuzsonii	Achillea	Asteraceae
Dalea purpurea	Dalea	Fabaceae
Zaluzianskya capensis	Zaluzianskya	Scrophulariaceae
Phyllanthus virgatus	Phyllanthus	Phyllanthaceae

Properties

Ingredient ID	Formulae	Name	MW	AlogP	MlogP	XlogP	# HBA	# HBD	PSA	# Rotatable Bond	# Ring	# Heacy Atom	Lipinski RO5 Violation
NPC101830	C18H16O7	Penduletin	344.09	-1.9197	2.67	1.882	2	2	94.45	9	3	25	0
NPC115281	C22H22O8	Beta-Peltatin A	414.13	-1.129	3	1.326	2	1	92.68	8	5	30	0
NPC149505	C23H24O8	Beta-Peltatin-A Methylether	428.15	-0.7205	3.11	1.845	2	0	81.68	9	5	31	0
NPC150943	C21H20O8	4'-Demethylpodophyllotoxin	400.12	-1.9091	2.89	0.74	3	2	103.68	7	5	29	0
NPC163527	C21H20O8		400.1158176	-1.5375	2.89	0.807	2	2	103.68	7	5	29	0
NPC187777	C18H26O2		274.19	-0.2031	3.22	6.906	2	1	37.3	12	0	20	1
NPC18980	C21H20O8	(5aR,8aR,9S)-4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one	400.1158176	-1.5375	2.89	0.807	2	2	103.68	3	5	29	0
NPC8219	C18H32O2	9-Octadecynoic Acid	280.24	-2.6065	3.22	7.498	2	1	37.3	15	0	20	2

Download Data

All data can be downloaded by:

→ Selecting data type in the below download table
→ Then click the download button.

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