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: NPC70682
Formula: C22H26O5

Common Name	(3R)-3-(3-Hydroxy-2,4-Dimethoxyphenyl)-8-(3-Methylbut-2-Enyl)-3,4-Dihydro-2H-Chromen-7-Ol
IUPAC Name	(3R)-3-(3-hydroxy-2,4-dimethoxyphenyl)-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-ol
Canonical SMILES	COc1ccc(c(c1O)OC)[C@@H]1COc2c(C1)ccc(c2CC=C(C)C)O
Standard InCHI	InChI=1S/C22H26O5/c1-13(2)5-7-17-18(23)9-6-14-11-15(12-27-21(14)17)16-8-10-19(25-3)20(24)22(16)26-4/h5-6,8-10,15,23-24H,7,11-12H2,1-4H3/t15-/m0/s1
Standard InCHIKey	WEMQLGFQFNBABO-HNNXBMFYSA-N
Ingredient External Links	PubChem CID: 637051 ChEMBL ID: CHEMBL501755
Plant-Ingredient Association Reference	PMID: 12502308 Database: NPASS [NPC70682]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Smirnowia iranica	Smirnowia	Fabaceae

Ingredient ID: NPC62042
Formula: C14H10O6

Common Name	Gentiakochianin
IUPAC Name	1,2,8-trihydroxy-6-methoxyxanthen-9-one
Canonical SMILES	COc1cc(O)c2c(c1)oc1c(c2=O)c(O)c(cc1)O
Standard InCHI	InChI=1S/C14H10O6/c1-19-6-4-8(16)11-10(5-6)20-9-3-2-7(15)13(17)12(9)14(11)18/h2-5,15-17H,1H3
Standard InCHIKey	BDBVOZGRVBXANN-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 5281661 ZINC ID: ZINC000005998778 ChEMBL ID: CHEMBL187044
Plant-Ingredient Association Reference	Database: UNPD [] Database: NPASS [NPC62042]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Gentiana scabra	Gentiana	Gentianaceae
Gentiana brachyphylla	Gentiana	Gentianaceae
Cotula cinerea	Cotula	Asteraceae
Swertia pseudochinensis	Swertia	Gentianaceae
Swertia decora	Swertia	Gentianaceae
Drypetes molunduana	Drypetes	Putranjivaceae
Gentiana kochiana	Gentiana	Gentianaceae
Swertia calycina	Swertia	Gentianaceae
Swertia angustifolia	Swertia	Gentianaceae
Calophyllum apetalum	Calophyllum	Calophyllaceae
Swertia japonica	Swertia	Gentianaceae
Consolida oliveriana	Consolida	Ranunculaceae
Polygala fallax	Polygala	Polygalaceae
Lophozia barbata	Lophozia	Scapaniaceae
Monnina emarginata	Monnina	Polygalaceae
Pyrus calleryana	Pyrus	Rosaceae
Wettsteinia inversa	Wettsteinia	Adelanthaceae
Euphorbia makinoi	Euphorbia	Euphorbiaceae
Smirnowia iranica	Smirnowia	Fabaceae

Ingredient ID: NPC2613
Formula: C22H24O5

Common Name	Glyasperin H
IUPAC Name	3-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-2,6-dimethoxyphenol
Canonical SMILES	COc1c(ccc(c1O)OC)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C
Standard InCHI	InChI=1S/C22H24O5/c1-22(2)10-9-16-17(27-22)7-5-13-11-14(12-26-20(13)16)15-6-8-18(24-3)19(23)21(15)25-4/h5-10,14,23H,11-12H2,1-4H3/t14-/m0/s1
Standard InCHIKey	KCINTAABQWLKML-AWEZNQCLSA-N
Ingredient External Links	PubChem CID: 44592902 ChEMBL ID: CHEMBL498725
Plant-Ingredient Association Reference	PMID: 12502308 Database: NPASS [NPC2613]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Smirnowia iranica	Smirnowia	Fabaceae

Ingredient ID: NPC259638
Formula: C11H14O3

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	C/C=C/c1cc(OC)c(c(c1)O)OC
Standard InCHI	InChI=1S/C11H14O3/c1-4-5-8-6-9(12)11(14-3)10(7-8)13-2/h4-7,12H,1-3H3/b5-4+
Standard InCHIKey	JBHSIYWHUIBYPL-SNAWJCMRSA-N
Ingredient External Links
Plant-Ingredient Association Reference	PMID: 12502308 Database: NPASS [NPC259638]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Smirnowia iranica	Smirnowia	Fabaceae

Ingredient ID: NPC183446
Formula: C12H16O4

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	C/C=C/c1cc(OC)c(c(c1OC)O)OC
Standard InCHI	InChI=1S/C12H16O4/c1-5-6-8-7-9(14-2)12(16-4)10(13)11(8)15-3/h5-7,13H,1-4H3/b6-5+
Standard InCHIKey	LNULYVLKYVWZFB-AATRIKPKSA-N
Ingredient External Links
Plant-Ingredient Association Reference	PMID: 12502308 Database: NPASS [NPC183446]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Smirnowia iranica	Smirnowia	Fabaceae

Ingredient ID: NPC131866
Formula: C19H18O5

Common Name	Smiranicin
IUPAC Name	3-[(3R)-3,4-dihydro-2H-furo[2,3-h]chromen-3-yl]-2,6-dimethoxyphenol
Canonical SMILES	COc1c(ccc(c1O)OC)[C@@H]1COc2c(C1)ccc1c2cco1
Standard InCHI	InChI=1S/C19H18O5/c1-21-16-6-4-13(19(22-2)17(16)20)12-9-11-3-5-15-14(7-8-23-15)18(11)24-10-12/h3-8,12,20H,9-10H2,1-2H3/t12-/m0/s1
Standard InCHIKey	DGWRIGGEKQHRTA-LBPRGKRZSA-N
Ingredient External Links	PubChem CID: 11099439 ChEMBL ID: CHEMBL498724
Plant-Ingredient Association Reference	PMID: 12502308 Database: NPASS [NPC131866]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Smirnowia iranica	Smirnowia	Fabaceae

Ingredient ID: NPC129710
Formula: C12H14O5

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	C/C=C/C1=C(OC)C(=O)C(=C(C1=O)OC)OC
Standard InCHI	InChI=1S/C12H14O5/c1-5-6-7-8(13)11(16-3)12(17-4)9(14)10(7)15-2/h5-6H,1-4H3/b6-5+
Standard InCHIKey	RTBKABKNDSZTIA-AATRIKPKSA-N
Ingredient External Links
Plant-Ingredient Association Reference	PMID: 12502308 Database: NPASS [NPC129710]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Smirnowia iranica	Smirnowia	Fabaceae

Ingredient ID: NPC120537
Formula: C15H12O6

Common Name	Getiacaulein
IUPAC Name	2,8-dihydroxy-1,6-dimethoxyxanthen-9-one
Canonical SMILES	COc1cc(O)c2c(c1)oc1c(c2=O)c(OC)c(cc1)O
Standard InCHI	InChI=1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-10-4-3-8(16)15(20-2)13(10)14(12)18/h3-6,16-17H,1-2H3
Standard InCHIKey	WYOSCUWDVFHQFY-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 5281634 ZINC ID: ZINC000006403380 ChEMBL ID: CHEMBL467590
Plant-Ingredient Association Reference	Database: UNPD [] Database: NPASS [NPC120537]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Artemisia capillaris	Artemisia	Asteraceae
Cotula cinerea	Cotula	Asteraceae
Prunus pseudocerasus	Prunus	Rosaceae
Gentiana kochiana	Gentiana	Gentianaceae
Rosmarinus officinalis	Salvia	Lamiaceae
Glycyrrhiza glabra	Glycyrrhiza	Fabaceae
Smirnowia iranica	Smirnowia	Fabaceae
Daphne genkwa	Daphne	Thymelaeaceae

Properties

Ingredient ID	Formulae	Name	MW	AlogP	MlogP	XlogP	# HBA	# HBD	PSA	# Rotatable Bond	# Ring	# Heacy Atom
NPC120537	C15H12O6	Getiacaulein	288.06	-1.4421	2.45	0.689	1	2	85.22	6	3	21
NPC129710	C12H14O5		238.08	-0.3761	2.23	1.66	5	0	61.83	8	1	17
NPC131866	C19H18O5	Smiranicin	326.12	-0.8454	3	2.484	0	1	61.06	6	4	24
NPC183446	C12H16O4		224.1	0.2916	2.34	1.706	0	1	47.92	9	1	16
NPC259638	C11H14O3		194.09	0.3434	2.34	2.361	0	1	38.69	7	1	14
NPC2613	C22H24O5	Glyasperin H	368.16	0.2165	3.33	3.282	0	1	57.15	8	4	27
NPC62042	C14H10O6	Gentiakochianin	274.05	-1.8506	2.34	0.599	1	3	96.22	5	3	20
NPC70682	C22H26O5	(3R)-3-(3-Hydroxy-2,4-Dimethoxyphenyl)-8-(3-Methylbut-2-Enyl)-3,4-Dihydro-2H-Chromen-7-Ol	370.18	0.7258	3.33	3.352	0	2	68.15	11	3	27

Download Data

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