CMAUP Plant Ingredients

13 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: 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	PMID: 18406151 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: NPC61620
Formula: C13H8O6

Common Name	Demethylbellidifolin
IUPAC Name	1,3,5,8-tetrahydroxyxanthen-9-one
Canonical SMILES	Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O
Standard InCHI	InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H
Standard InCHIKey	MPXAWSABMVLIBU-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 5281626 ZINC ID: ZINC000006092269 ChEMBL ID: CHEMBL184574
Plant-Ingredient Association Reference	PMID: 18406151 Database: NPASS [NPC61620]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Gentiana bellidifolia	Gentiana	Gentianaceae
Drypetes molunduana	Drypetes	Putranjivaceae
Swertia leducii	Swertia	Gentianaceae
Gentiana kochiana	Gentiana	Gentianaceae
Swertia calycina	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
Gentiana strictiflora	Gentiana	Gentianaceae

Ingredient ID: NPC60667
Formula: C13H14O5

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	COCc1c(OC)cc2c(c1O)c(=O)cc(o2)C
Standard InCHI	InChI=1S/C13H14O5/c1-7-4-9(14)12-11(18-7)5-10(17-3)8(6-16-2)13(12)15/h4-5,15H,6H2,1-3H3
Standard InCHIKey	QVJKPZADVVATSS-UHFFFAOYSA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD612] Database: NPASS [NPC60667]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Gentiana kochiana	Gentiana	Gentianaceae

Ingredient ID: NPC302502
Formula: C13H14O6

Common Name	n.a.
IUPAC Name	5-hydroxy-2-(hydroxymethyl)-7-methoxy-6-(methoxymethyl)chromen-4-one
Canonical SMILES	COCc1c(OC)cc2c(c1O)c(=O)cc(o2)CO
Standard InCHI	InChI=1S/C13H14O6/c1-17-6-8-10(18-2)4-11-12(13(8)16)9(15)3-7(5-14)19-11/h3-4,14,16H,5-6H2,1-2H3
Standard InCHIKey	BXYJIQZTOCYBGX-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 10015748
Plant-Ingredient Association Reference	Database: UNPD [UNPD51993]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Gentiana kochiana	Gentiana	Gentianaceae

Ingredient ID: NPC301683
Formula: C25H28O15

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1)oc1c(c2=O)c(O)c(cc1)O
Standard InCHI	InChI=1S/C25H28O15/c1-35-8-4-12-15(20(31)16-11(38-12)3-2-9(26)17(16)28)13(5-8)39-25-23(34)21(32)19(30)14(40-25)7-37-24-22(33)18(29)10(27)6-36-24/h2-5,10,14,18-19,21-30,32-34H,6-7H2,1H3/t10-,14-,18+,19-,21+,22-,23-,24+,25-/m1/s1
Standard InCHIKey	JABRWMGPPUGKII-IOANSPMESA-N
Ingredient External Links
Plant-Ingredient Association Reference	PMID: 18406151 Database: NPASS [NPC301683]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Drypetes molunduana	Drypetes	Putranjivaceae
Gentiana kochiana	Gentiana	Gentianaceae
Calophyllum apetalum	Calophyllum	Calophyllaceae
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

Ingredient ID: NPC276384
Formula: C12H12O5

Common Name	n.a.
IUPAC Name	5-hydroxy-6-(hydroxymethyl)-7-methoxy-2-methylchromen-4-one
Canonical SMILES	COc1cc2oc(C)cc(=O)c2c(c1CO)O
Standard InCHI	InChI=1S/C12H12O5/c1-6-3-8(14)11-10(17-6)4-9(16-2)7(5-13)12(11)15/h3-4,13,15H,5H2,1-2H3
Standard InCHIKey	NDYIQSCPWYVZEJ-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 12084957
Plant-Ingredient Association Reference	Database: UNPD [UNPD113750]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Gentiana kochiana	Gentiana	Gentianaceae
Petroselinum crispum	Petroselinum	Apiaceae

Ingredient ID: NPC236191
Formula: C26H30O15

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1)oc1c(c2=O)c(OC)c(cc1)O
Standard InCHI	InChI=1S/C26H30O15/c1-35-9-5-13-16(20(31)17-12(39-13)4-3-10(27)24(17)36-2)14(6-9)40-26-23(34)21(32)19(30)15(41-26)8-38-25-22(33)18(29)11(28)7-37-25/h3-6,11,15,18-19,21-23,25-30,32-34H,7-8H2,1-2H3/t11-,15-,18+,19-,21+,22-,23-,25+,26-/m1/s1
Standard InCHIKey	UKMQUWHBRDHCSO-PVSYHSAYSA-N
Ingredient External Links
Plant-Ingredient Association Reference	PMID: 18406151 Database: NPASS [NPC236191]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Gentiana kochiana	Gentiana	Gentianaceae

Ingredient ID: NPC199100
Formula: C14H10O6

Common Name	Bellidifolin
IUPAC Name	1,5,8-trihydroxy-3-methoxyxanthen-9-one
Canonical SMILES	COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O
Standard InCHI	InChI=1S/C14H10O6/c1-19-6-4-9(17)11-10(5-6)20-14-8(16)3-2-7(15)12(14)13(11)18/h2-5,15-17H,1H3
Standard InCHIKey	JDIORNFCMMYMLF-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 5281623 ZINC ID: ZINC000005732370 ChEMBL ID: CHEMBL185776
Plant-Ingredient Association Reference	PMID: 18406151 Database: NPASS [NPC199100]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Gentiana lactea	Gentiana	Gentianaceae
Swertia pseudochinensis	Swertia	Gentianaceae
Gentiana kochiana	Gentiana	Gentianaceae
Swertia japonica	Swertia	Gentianaceae

Ingredient ID: NPC183357
Formula: C21H22O11

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(=O)c2c(o3)ccc(c2OC)O)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI	InChI=1S/C21H22O11/c1-28-8-5-11-14(17(25)15-10(30-11)4-3-9(23)20(15)29-2)12(6-8)31-21-19(27)18(26)16(24)13(7-22)32-21/h3-6,13,16,18-19,21-24,26-27H,7H2,1-2H3/t13-,16-,18+,19-,21-/m1/s1
Standard InCHIKey	CLLIMVPNWOBNEF-GUTCHGCDSA-N
Ingredient External Links
Plant-Ingredient Association Reference	PMID: 18406151 Database: NPASS [NPC183357]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Gentiana kochiana	Gentiana	Gentianaceae

Ingredient ID: NPC180234
Formula: C15H12O6

Common Name	n.a.
IUPAC Name	1,8-dihydroxy-2,6-dimethoxyxanthen-9-one
Canonical SMILES	COc1cc(O)c2c(c1)oc1c(c2=O)c(O)c(cc1)OC
Standard InCHI	InChI=1S/C15H12O6/c1-19-7-5-8(16)12-11(6-7)21-9-3-4-10(20-2)14(17)13(9)15(12)18/h3-6,16-17H,1-2H3
Standard InCHIKey	PUECEVJMPDNNHT-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 5281653 ZINC ID: ZINC000006018929
Plant-Ingredient Association Reference	Database: NPASS [NPC180234]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Gentiana kochiana	Gentiana	Gentianaceae
Swertia japonica	Swertia	Gentianaceae
Andrographis paniculata	Andrographis	Acanthaceae
Brassica oleracea var. sabauda	Brassica	Brassicaceae
Swertia mussotii	Swertia	Gentianaceae

Ingredient ID: NPC168070
Formula: C9H11NO

Common Name	n.a.
IUPAC Name	2-(3-ethenylpyridin-4-yl)ethanol
Canonical SMILES	OCCc1ccncc1C=C
Standard InCHI	InChI=1S/C9H11NO/c1-2-8-7-10-5-3-9(8)4-6-11/h2-3,5,7,11H,1,4,6H2
Standard InCHIKey	NEMKMHUCTPZMSO-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 5317555 ZINC ID: ZINC000033831398
Plant-Ingredient Association Reference	Database: TCMID [8290]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Camptotheca acuminata	Camptotheca	Nyssaceae
Lonicera japonica	Lonicera	Caprifoliaceae
Gentiana kochiana	Gentiana	Gentianaceae

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	PMID: 18406151 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

Ingredient ID: NPC117579
Formula: C16H14O6

Common Name	Decussatin
IUPAC Name	8-hydroxy-1,2,6-trimethoxyxanthen-9-one
Canonical SMILES	COc1cc(O)c2c(c1)oc1c(c2=O)c(OC)c(cc1)OC
Standard InCHI	InChI=1S/C16H14O6/c1-19-8-6-9(17)13-12(7-8)22-10-4-5-11(20-2)16(21-3)14(10)15(13)18/h4-7,17H,1-3H3
Standard InCHIKey	VYRIGRQQKUZPEX-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 5378284 ZINC ID: ZINC000006719013 ChEMBL ID: CHEMBL26323
Plant-Ingredient Association Reference	Acad. Sci. Paris,1968,267: 423 PMID: 18406151 Database: NPASS [NPC117579]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Swertia decussata	Swertia	Gentianaceae
Gentiana brachyphylla	Gentiana	Gentianaceae
Swertia paniculata	Swertia	Gentianaceae
Gentiana kochiana	Gentiana	Gentianaceae
Swertia calycina	Swertia	Gentianaceae
Andrographis paniculata	Andrographis	Acanthaceae
Swertia mussotii	Swertia	Gentianaceae

Properties

Ingredient ID	Formulae	Name	MW	AlogP	MlogP	XlogP	# HBA	# HBD	PSA	# Rotatable Bond	# Ring	# Heacy Atom	Lipinski RO5 Violation
NPC117579	C16H14O6	Decussatin	302.08	-1.0336	2.56	1.208	1	1	74.22	7	3	22	0
NPC120537	C15H12O6	Getiacaulein	288.06	-1.4421	2.45	0.689	1	2	85.22	6	3	21	0
NPC168070	C9H11NO	2-(3-ethenylpyridin-4-yl)ethanol	149.084064	0.5144	2.23	1.419	2	1	33.12	3	1	11	0
NPC180234	C15H12O6		288.0633881	-1.4421	2.45	0.689	1	2	85.22	6	3	21	0
NPC183357	C21H22O11		450.12	-3.189	2.56	-0.419	6	5	164.37	12	4	32	0
NPC199100	C14H10O6	Bellidifolin	274.05	-1.8506	2.34	0.17	1	3	96.22	5	3	20	0
NPC236191	C26H30O15		582.16	-4.4252	2.67	-1.713	10	7	223.29	16	5	41	1
NPC276384	C12H12O5	5-hydroxy-6-(hydroxymethyl)-7-methoxy-2-methylchromen-4-one	236.0684735	-1.0249	2.23	0.345	2	2	75.99	2	2	17	0
NPC301683	C25H28O15		568.14	-4.8337	2.56	-1.803	10	8	234.29	15	5	40	1
NPC302502	C13H14O6		266.0790382	-1.5046	2.23	-0.602	6	2	85.22	4	2	19	0
NPC60667	C13H14O5		250.08	-0.6164	2.34	0.435	2	1	64.99	7	2	18	0
NPC61620	C13H8O6	Demethylbellidifolin	260.03	-2.2591	2.23	-0.349	1	4	107.22	4	3	19	0
NPC62042	C14H10O6	Gentiakochianin	274.05	-1.8506	2.34	0.599	1	3	96.22	5	3	20	0

Download Data

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