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.

7 Ingredients with Available Activity

Unique ingredients have activity data available.

Ingredient Structrual Cards

Ingredient ID: NPC99441
Formula: C10H10O5

Common Name	Methyl Haematommate
IUPAC Name	methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate
Canonical SMILES	COC(=O)c1c(C)cc(c(c1O)C=O)O
Standard InCHI	InChI=1S/C10H10O5/c1-5-3-7(12)6(4-11)9(13)8(5)10(14)15-2/h3-4,12-13H,1-2H3
Standard InCHIKey	PXFMUVDLJWXOQM-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 591773 ChEMBL ID: CHEMBL470649
Plant-Ingredient Association Reference	Database: UNPD [UNPD91248] Database: NPASS [NPC99441]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Pilosella officinarum	Pilosella	Asteraceae
Solanum coccineum	Solanum	Solanaceae
Coffea pseudozanguebariae	Coffea	Rubiaceae
Fleischmannia hymenophylla	Fleischmannia	Asteraceae
Astragalus pectinatus	Astragalus	Fabaceae
Roystonea regia	Roystonea	Arecaceae
Helleborus niger	Helleborus	Ranunculaceae

Ingredient ID: NPC66404
Formula: C21H24O7

Common Name	n.a.
IUPAC Name	2-hydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoic acid
Canonical SMILES	CCCc1cc(OC)cc(c1C(=O)Oc1cc(O)c(c(c1)CCC)C(=O)O)O
Standard InCHI	InChI=1S/C21H24O7/c1-4-6-12-9-15(11-16(22)18(12)20(24)25)28-21(26)19-13(7-5-2)8-14(27-3)10-17(19)23/h8-11,22-23H,4-7H2,1-3H3,(H,24,25)
Standard InCHIKey	FSRDIJIAQPSMMR-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 371610
Plant-Ingredient Association Reference	Database: UNPD [UNPD14442] Database: NPASS [NPC66404]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Pilosella officinarum	Pilosella	Asteraceae
Solanum coccineum	Solanum	Solanaceae
Coffea pseudozanguebariae	Coffea	Rubiaceae
Fleischmannia hymenophylla	Fleischmannia	Asteraceae
Astragalus pectinatus	Astragalus	Fabaceae
Roystonea regia	Roystonea	Arecaceae

Ingredient ID: NPC295295
Formula: C7H8O2

Common Name	Orcinol
IUPAC Name	5-methylbenzene-1,3-diol
Canonical SMILES	Cc1cc(O)cc(c1)O
Standard InCHI	InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3
Standard InCHIKey	OIPPWFOQEKKFEE-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 10436 ZINC ID: ZINC000000391826 ChEMBL ID: CHEMBL110059
Plant-Ingredient Association Reference	Database: UNPD [] Database: NPASS [NPC295295]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Pilosella officinarum	Pilosella	Asteraceae
Rumex patientia	Rumex	Polygonaceae
Solanum coccineum	Solanum	Solanaceae
Hemerocallis fulva	Hemerocallis	Xanthorrhoeaceae
Coffea pseudozanguebariae	Coffea	Rubiaceae
Erica arborea	Erica	Ericaceae
Fleischmannia hymenophylla	Fleischmannia	Asteraceae
Curculigo orchioides	Curculigo	Hypoxidaceae
Astragalus pectinatus	Astragalus	Fabaceae
Roystonea regia	Roystonea	Arecaceae
Rhododendron dauricum	Rhododendron	Ericaceae
Dactylorhiza viridis	Dactylorhiza	Orchidaceae
Putterlickia verrucosa	Putterlickia	Celastraceae
Gentiana dahurica	Gentiana	Gentianaceae
Cirsium brevistylum	Cirsium	Asteraceae
Calypogeia integristipula	Calypogeia	Calypogeiaceae
Isodon lihsienensis	Isodon	Lamiaceae
Davallia mariesii	Davallia	Davalliaceae
Desmodium oxyphyllum	Desmodium	Fabaceae
Vernonia condensata	Vernonia	Asteraceae
Phoebe clemensii	Phoebe	Lauraceae
Acacia confusa	Acacia	Fabaceae

Ingredient ID: NPC262671
Formula: C8H8O4

Common Name	Orsellinic Acid
IUPAC Name	2,4-dihydroxy-6-methylbenzoic acid
Canonical SMILES	Oc1cc(C)c(c(c1)O)C(=O)O
Standard InCHI	InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)
Standard InCHIKey	AMKYESDOVDKZKV-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 68072 ZINC ID: ZINC000000901157 ChEMBL ID: CHEMBL457583
Plant-Ingredient Association Reference	Database: UNPD [] Database: NPASS [NPC262671]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Pilosella officinarum	Pilosella	Asteraceae
Solanum coccineum	Solanum	Solanaceae
Coffea pseudozanguebariae	Coffea	Rubiaceae
Fleischmannia hymenophylla	Fleischmannia	Asteraceae
Astragalus pectinatus	Astragalus	Fabaceae
Roystonea regia	Roystonea	Arecaceae
Rhodiola crenulata	Rhodiola	Crassulaceae

Ingredient ID: NPC189823
Formula: C9H10O4

Common Name	Methyl Orsellinate
IUPAC Name	methyl 2,4-dihydroxy-6-methylbenzoate
Canonical SMILES	COC(=O)c1c(C)cc(cc1O)O
Standard InCHI	InChI=1S/C9H10O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4,10-11H,1-2H3
Standard InCHIKey	NCCWCZLEACWJIN-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 76658 ZINC ID: ZINC000000391406 ChEMBL ID: CHEMBL454431
Plant-Ingredient Association Reference	Database: UNPD [] Database: NPASS [NPC189823]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Pilosella officinarum	Pilosella	Asteraceae
Solanum coccineum	Solanum	Solanaceae
Rhododendron ferrugineum	Rhododendron	Ericaceae
Coffea pseudozanguebariae	Coffea	Rubiaceae
Fleischmannia hymenophylla	Fleischmannia	Asteraceae
Astragalus pectinatus	Astragalus	Fabaceae
Roystonea regia	Roystonea	Arecaceae
Rhodiola crenulata	Rhodiola	Crassulaceae
Helleborus niger	Helleborus	Ranunculaceae

Ingredient ID: NPC164697
Formula: C18H16O7

Common Name	(-)-Usnic Acid
IUPAC Name	(9bS)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one
Canonical SMILES	CC(=O)C1=C(O)C=C2[C@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O
Standard InCHI	InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m1/s1
Standard InCHIKey	WEYVVCKOOFYHRW-GOSISDBHSA-N
Ingredient External Links	PubChem CID: 442614 ZINC ID: ZINC000053007741 ChEMBL ID: CHEMBL461903
Plant-Ingredient Association Reference	Database: UNPD [] Database: NPASS [NPC164697]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Pilosella officinarum	Pilosella	Asteraceae
Solanum coccineum	Solanum	Solanaceae
Coffea pseudozanguebariae	Coffea	Rubiaceae
Fleischmannia hymenophylla	Fleischmannia	Asteraceae
Astragalus pectinatus	Astragalus	Fabaceae
Roystonea regia	Roystonea	Arecaceae
Euonymus alatus	Euonymus	Celastraceae

Ingredient ID: NPC149618
Formula: C19H18O8

Common Name	Atranorin
IUPAC Name	(3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl) 3-formyl-2,4-dihydroxy-6-methylbenzoate
Canonical SMILES	COC(=O)c1c(C)cc(c(c1O)C)OC(=O)c1c(C)cc(c(c1O)C=O)O
Standard InCHI	InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3
Standard InCHIKey	YLOYKYXNDHOHHT-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 68066 ZINC ID: ZINC000000608186 ChEMBL ID: CHEMBL173395
Plant-Ingredient Association Reference	Database: UNPD [] Database: NPASS [NPC149618]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Garcinia atroviridis	Garcinia	Clusiaceae
Acacia saligna	Acacia	Fabaceae
Pilosella officinarum	Pilosella	Asteraceae
Gentiana purpurea	Gentiana	Gentianaceae
Solanum coccineum	Solanum	Solanaceae
Ajuga decumbens	Ajuga	Lamiaceae
Coffea pseudozanguebariae	Coffea	Rubiaceae
Fleischmannia hymenophylla	Fleischmannia	Asteraceae
Astragalus pectinatus	Astragalus	Fabaceae
Roystonea regia	Roystonea	Arecaceae
Cinchona calisaya	Cinchona	Rubiaceae
Helleborus niger	Helleborus	Ranunculaceae
Sterculia urens	Sterculia	Malvaceae
Stellera chamaejasme	Stellera	Thymelaeaceae

Ingredient ID: NPC105648
Formula: C16H14O7

Common Name	Lecanoric Acid
IUPAC Name	4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoic acid
Canonical SMILES	Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)O
Standard InCHI	InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)
Standard InCHIKey	HEMSJKZDHNSSEW-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 99613 ZINC ID: ZINC000000901518 ChEMBL ID: CHEMBL1451874
Plant-Ingredient Association Reference	Database: UNPD [] Database: NPASS [NPC105648]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Garcinia atroviridis	Garcinia	Clusiaceae
Acacia saligna	Acacia	Fabaceae
Pilosella officinarum	Pilosella	Asteraceae
Gentiana purpurea	Gentiana	Gentianaceae
Solanum coccineum	Solanum	Solanaceae
Coffea pseudozanguebariae	Coffea	Rubiaceae
Ligusticum sinense	Ligusticum	Apiaceae
Fleischmannia hymenophylla	Fleischmannia	Asteraceae
Astragalus pectinatus	Astragalus	Fabaceae
Roystonea regia	Roystonea	Arecaceae
Sterculia urens	Sterculia	Malvaceae
Celosia cristata	Celosia	Amaranthaceae

Properties

Ingredient ID	Formulae	Name	MW	AlogP	MlogP	XlogP	# HBA	# HBD	PSA	# Rotatable Bond	# Ring	# Heacy Atom	Lipinski RO5 Violation
NPC105648	C16H14O7	Lecanoric Acid	318.07	-0.4278	2.45	3.092	3	4	124.29	10	2	23	0
NPC149618	C19H18O8	Atranorin	374.1	0.2728	2.67	4.034	4	3	130.36	13	2	27	0
NPC164697	C18H16O7	(-)-Usnic Acid	344.09	-1.202	2.67	0.819	4	3	121.13	9	3	25	0
NPC189823	C9H10O4	Methyl Orsellinate	182.06	-0.2674	2.01	1.734	2	2	66.76	6	1	13	0
NPC262671	C8H8O4	Orsellinic Acid	168.04	-0.5184	1.9	1.413	2	3	77.76	5	1	12	0
NPC295295	C7H8O2	Orcinol	124.05	-0.2786	2.01	1.193	0	2	40.46	3	1	9	0
NPC66404	C21H24O7		388.1522031	-1.6519	3	5.887	3	3	113.29	15	2	28	1
NPC99441	C10H10O5	Methyl Haematommate	210.05	-0.4598	2.01	2.243	3	2	83.83	7	1	15	0

Download Data

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