CMAUP Plant Ingredients

15 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.

6 Ingredients with Available Activity

Unique ingredients have activity data available.

Ingredient Structrual Cards

Ingredient ID: NPC86892
Formula: C20H22O7

Common Name	Seravshanin
IUPAC Name	[(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylpropanoate
Canonical SMILES	CC(=O)O[C@@H]1[C@H](OC(=O)C(C)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1
Standard InCHI	InChI=1S/C20H22O7/c1-10(2)19(23)26-17-15-13(27-20(4,5)18(17)24-11(3)21)8-6-12-7-9-14(22)25-16(12)15/h6-10,17-18H,1-5H3/t17-,18-/m1/s1
Standard InCHIKey	BUTUNJHEBGRWGK-QZTJIDSGSA-N
Ingredient External Links	PubChem CID: 10317265 ZINC ID: ZINC000026290182 ChEMBL ID: CHEMBL70302
Plant-Ingredient Association Reference	PMID: 12088423 Database: NPASS [NPC86892]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Angelica decursiva	Angelica	Apiaceae
Levisticum officinale	Levisticum	Apiaceae
prionosciadium watsoni	Prionosciadium	Apiaceae
Angelica furcijuga	Angelica	Apiaceae
Peucedanum praeruptorum	Peucedanum	Apiaceae

Ingredient ID: NPC474302
Formula: C16H18O5

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	COc1c2C[C@@H](O)C(Oc2cc2c1c(=O)cc(o2)C)(C)C
Standard InCHI	InChI=1S/C16H18O5/c1-8-5-10(17)14-12(20-8)7-11-9(15(14)19-4)6-13(18)16(2,3)21-11/h5,7,13,18H,6H2,1-4H3/t13-/m1/s1
Standard InCHIKey	SGCZPPRRLCNDAZ-CYBMUJFWSA-N
Ingredient External Links
Plant-Ingredient Association Reference	PMID: 12088423 Database: NPASS [NPC474302]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
prionosciadium watsoni	Prionosciadium	Apiaceae

Ingredient ID: NPC294365
Formula: C20H24O6

Common Name	[(3R)-5-Methoxy-2,2,8-Trimethyl-6-Oxo-3,4-Dihydropyrano[3,2-G]Chromen-3-Yl] 2-Methylpropanoate
IUPAC Name	[(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylpropanoate
Canonical SMILES	COc1c2C[C@@H](OC(=O)C(C)C)C(Oc2cc2c1c(=O)cc(o2)C)(C)C
Standard InCHI	InChI=1S/C20H24O6/c1-10(2)19(22)25-16-8-12-14(26-20(16,4)5)9-15-17(18(12)23-6)13(21)7-11(3)24-15/h7,9-10,16H,8H2,1-6H3/t16-/m1/s1
Standard InCHIKey	YLXXSWJDIFLXSG-MRXNPFEDSA-N
Ingredient External Links	PubChem CID: 11068391 ChEMBL ID: CHEMBL518222
Plant-Ingredient Association Reference	PMID: 12088423 Database: NPASS [NPC294365]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
prionosciadium watsoni	Prionosciadium	Apiaceae

Ingredient ID: NPC287286
Formula: C18H20O6

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	O=C(C(C)C)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1O)(C)C
Standard InCHI	InChI=1S/C18H20O6/c1-9(2)17(21)23-15-13-11(24-18(3,4)16(15)20)7-5-10-6-8-12(19)22-14(10)13/h5-9,15-16,20H,1-4H3/t15-,16-/m1/s1
Standard InCHIKey	JHCPPFWOQPOFRF-HZPDHXFCSA-N
Ingredient External Links
Plant-Ingredient Association Reference	PMID: 12088423 Database: NPASS [NPC287286]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
prionosciadium watsoni	Prionosciadium	Apiaceae

Ingredient ID: NPC281241
Formula: C18H20O5

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	O=C(C(C)C)O[C@@H]1Cc2c(OC1(C)C)ccc1c2oc(=O)cc1
Standard InCHI	InChI=1S/C18H20O5/c1-10(2)17(20)21-14-9-12-13(23-18(14,3)4)7-5-11-6-8-15(19)22-16(11)12/h5-8,10,14H,9H2,1-4H3/t14-/m1/s1
Standard InCHIKey	PKHNHXIOSSYBJU-CQSZACIVSA-N
Ingredient External Links
Plant-Ingredient Association Reference	PMID: 12088423 Database: NPASS [NPC281241]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
prionosciadium watsoni	Prionosciadium	Apiaceae

Ingredient ID: NPC260265
Formula: C19H20O5

Common Name	n.a.
IUPAC Name	[(9R)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
Canonical SMILES	C/C=C(C(=O)O[C@@H]1Cc2c(OC1(C)C)ccc1c2oc(=O)cc1)/C
Standard InCHI	InChI=1S/C19H20O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m1/s1
Standard InCHIKey	RRHCDWLSHIIIIT-NVWZYQMFSA-N
Ingredient External Links	PubChem CID: 668081 ZINC ID: ZINC000000028040
Plant-Ingredient Association Reference	PMID: 12088423 Database: NPASS [NPC260265]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Niphogeton ternata	Niphogeton	Apiaceae
Peucedanum japonicum	Peucedanum	Apiaceae
Kopsia albiflora	Kopsia	Apocynaceae
Angelica keiskei	Angelica	Apiaceae
Vicia faba	Vicia	Fabaceae
Ribes sanguineum	Ribes	Grossulariaceae
prionosciadium watsoni	Prionosciadium	Apiaceae
Stachys chinensis	Stachys	Lamiaceae
Humulus scandens	Humulus	Cannabaceae

Ingredient ID: NPC232246
Formula: C15H16O5

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	CO[C@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1O)(C)C
Standard InCHI	InChI=1S/C15H16O5/c1-15(2)14(17)13(18-3)11-9(20-15)6-4-8-5-7-10(16)19-12(8)11/h4-7,13-14,17H,1-3H3/t13-,14+/m0/s1
Standard InCHIKey	MDDPVXHWOABQJQ-UONOGXRCSA-N
Ingredient External Links	ZINC ID: ZINC000040873773
Plant-Ingredient Association Reference	PMID: 12088423 Database: NPASS [NPC232246]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
prionosciadium watsoni	Prionosciadium	Apiaceae

Ingredient ID: NPC224543
Formula: C14H14O4

Common Name	(+)-Lomatin
IUPAC Name	(9R)-9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one
Canonical SMILES	O=c1ccc2c(o1)c1C[C@@H](O)C(Oc1cc2)(C)C
Standard InCHI	InChI=1S/C14H14O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12(16)17-13(8)9/h3-6,11,15H,7H2,1-2H3/t11-/m1/s1
Standard InCHIKey	UJSHBYQGQRPVNO-LLVKDONJSA-N
Ingredient External Links	PubChem CID: 759302 ZINC ID: ZINC000000225579 ChEMBL ID: CHEMBL503137
Plant-Ingredient Association Reference	PMID: 12088423 Database: NPASS [NPC224543]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Angelica gigas	Angelica	Apiaceae
Angelica sinensis	Angelica	Apiaceae
Zanthoxylum spinosum	Zanthoxylum	Rutaceae
Kopsia albiflora	Kopsia	Apocynaceae
Ribes sanguineum	Ribes	Grossulariaceae
Angelica acutiloba	Angelica	Apiaceae
prionosciadium watsoni	Prionosciadium	Apiaceae
Stachys chinensis	Stachys	Lamiaceae
Humulus scandens	Humulus	Cannabaceae

Ingredient ID: NPC212124
Formula: C14H14O5

Common Name	n.a.
IUPAC Name	(9R,10R)-9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one
Canonical SMILES	O=c1ccc2c(o1)c1c(cc2)OC([C@@H]([C@@H]1O)O)(C)C
Standard InCHI	InChI=1S/C14H14O5/c1-14(2)13(17)11(16)10-8(19-14)5-3-7-4-6-9(15)18-12(7)10/h3-6,11,13,16-17H,1-2H3/t11-,13-/m1/s1
Standard InCHIKey	HKXQUNNSKMWIKJ-DGCLKSJQSA-N
Ingredient External Links	PubChem CID: 455821 ZINC ID: ZINC000001708423
Plant-Ingredient Association Reference	PMID: 12088423 Database: NPASS [NPC212124]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Angelica decursiva	Angelica	Apiaceae
Angelica keiskei	Angelica	Apiaceae
Levisticum officinale	Levisticum	Apiaceae
prionosciadium watsoni	Prionosciadium	Apiaceae
Angelica furcijuga	Angelica	Apiaceae
Peucedanum praeruptorum	Peucedanum	Apiaceae

Ingredient ID: NPC204617
Formula: C8H6Cl2O3

Common Name	2,4-Dichlorophenoxyacetic Acid
IUPAC Name	2-(2,4-dichlorophenoxy)acetic acid
Canonical SMILES	OC(=O)COc1ccc(cc1Cl)Cl
Standard InCHI	InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
Standard InCHIKey	OVSKIKFHRZPJSS-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 1486 ChEMBL ID: CHEMBL367623
Plant-Ingredient Association Reference	PMID: 12088423 Database: NPASS [NPC204617]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Carapichea ipecacuanha	Carapichea	Rubiaceae
prionosciadium watsoni	Prionosciadium	Apiaceae
Lagerstroemia indica	Lagerstroemia	Lythraceae

Ingredient ID: NPC200682
Formula: C18H18O7

Common Name	n.a.
IUPAC Name	[(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate
Canonical SMILES	CC(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C)(C)C
Standard InCHI	InChI=1S/C18H18O7/c1-9(19)22-16-14-12(25-18(3,4)17(16)23-10(2)20)7-5-11-6-8-13(21)24-15(11)14/h5-8,16-17H,1-4H3/t16-,17-/m1/s1
Standard InCHIKey	YJOWXMGENDGFDH-IAGOWNOFSA-N
Ingredient External Links	PubChem CID: 10450303
Plant-Ingredient Association Reference	PMID: 12088423

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
prionosciadium watsoni	Prionosciadium	Apiaceae

Ingredient ID: NPC195357
Formula: C19H20O6

Common Name	n.a.
IUPAC Name	[(9R,10R)-10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate
Canonical SMILES	C/C=C(C(=O)O[C@@H]1[C@H](O)c2c(OC1(C)C)ccc1c2oc(=O)cc1)/C
Standard InCHI	InChI=1S/C19H20O6/c1-5-10(2)18(22)24-17-15(21)14-12(25-19(17,3)4)8-6-11-7-9-13(20)23-16(11)14/h5-9,15,17,21H,1-4H3/b10-5-/t15-,17-/m1/s1
Standard InCHIKey	KJWFOHVSTFGWGZ-YCDQCDSPSA-N
Ingredient External Links	PubChem CID: 11244847 ZINC ID: ZINC000034074927
Plant-Ingredient Association Reference	PMID: 12088423 Database: NPASS [NPC195357]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Levisticum officinale	Levisticum	Apiaceae
prionosciadium watsoni	Prionosciadium	Apiaceae

Ingredient ID: NPC171656
Formula: C21H24O6

Common Name	[(3R)-5-Methoxy-2,2,8-Trimethyl-6-Oxo-3,4-Dihydropyrano[3,2-G]Chromen-3-Yl] (Z)-2-Methylbut-2-Enoate
IUPAC Name	[(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
Canonical SMILES	C/C=C(C(=O)O[C@@H]1Cc2c(OC1(C)C)cc1c(c2OC)c(=O)cc(o1)C)/C
Standard InCHI	InChI=1S/C21H24O6/c1-7-11(2)20(23)26-17-9-13-15(27-21(17,4)5)10-16-18(19(13)24-6)14(22)8-12(3)25-16/h7-8,10,17H,9H2,1-6H3/b11-7-/t17-/m1/s1
Standard InCHIKey	QNOQNIIIQHXDAV-CGICMKJESA-N
Ingredient External Links	PubChem CID: 10904780 ChEMBL ID: CHEMBL458524
Plant-Ingredient Association Reference	PMID: 12088423 Database: NPASS [NPC171656]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
prionosciadium watsoni	Prionosciadium	Apiaceae

Ingredient ID: NPC166672
Formula: C19H20O7

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	CCC(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C)(C)C
Standard InCHI	InChI=1S/C19H20O7/c1-5-13(21)24-17-15-12(26-19(3,4)18(17)23-10(2)20)8-6-11-7-9-14(22)25-16(11)15/h6-9,17-18H,5H2,1-4H3/t17-,18-/m1/s1
Standard InCHIKey	IGMRYMQUDCGCFD-QZTJIDSGSA-N
Ingredient External Links
Plant-Ingredient Association Reference	PMID: 12088423 Database: NPASS [NPC166672]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
prionosciadium watsoni	Prionosciadium	Apiaceae

Ingredient ID: NPC153818
Formula: C15H16O5

Common Name	(+)-Cis-Methylkellactone
IUPAC Name	(9R,10R)-9-hydroxy-10-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one
Canonical SMILES	CO[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1O)(C)C
Standard InCHI	InChI=1S/C15H16O5/c1-15(2)14(17)13(18-3)11-9(20-15)6-4-8-5-7-10(16)19-12(8)11/h4-7,13-14,17H,1-3H3/t13-,14-/m1/s1
Standard InCHIKey	MDDPVXHWOABQJQ-ZIAGYGMSSA-N
Ingredient External Links	PubChem CID: 44567006 ZINC ID: ZINC000040866680 ChEMBL ID: CHEMBL463444
Plant-Ingredient Association Reference	PMID: 12088423 Database: NPASS [NPC153818]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
prionosciadium watsoni	Prionosciadium	Apiaceae

Properties

Ingredient ID	Formulae	Name	MW	AlogP	MlogP	XlogP	# HBA	# HBD	PSA	# Rotatable Bond	# Ring	# Heacy Atom
NPC153818	C15H16O5	(+)-Cis-Methylkellactone	276.1	0.0971	2.56	1.582	3	1	64.99	5	3	20
NPC166672	C19H20O7		360.12	0.523	2.78	2.796	5	0	88.13	9	3	26
NPC171656	C21H24O6	[(3R)-5-Methoxy-2,2,8-Trimethyl-6-Oxo-3,4-Dihydropyrano[3,2-G]Chromen-3-Yl] (Z)-2-Methylbut-2-Enoate	372.16	1.5987	3.11	3.234	3	0	71.06	10	3	27
NPC195357	C19H20O6		344.1259884	1.4115	2.89	2.8	4	1	82.06	8	3	25
NPC200682	C18H18O7		346.1052529	0.4468	2.67	2.543	7	0	88.13	4	3	25
NPC204617	C8H6Cl2O3	2,4-Dichlorophenoxyacetic Acid	219.97	0.8929	1.79	1.926	2	1	46.53	6	1	13
NPC212124	C14H14O5		262.0841235	-0.3114	2.45	1.492	3	2	75.99	4	3	19
NPC224543	C14H14O4	(+)-Lomatin	246.09	0.2617	2.56	2.093	2	1	55.76	3	3	18
NPC232246	C15H16O5		276.1	0.0971	2.56	1.582	3	1	64.99	5	3	20
NPC260265	C19H20O5		328.1310737	1.9846	3	3.83	3	0	61.83	7	3	24
NPC281241	C18H20O5		316.13	1.3652	2.89	3.379	3	0	61.83	7	3	23
NPC287286	C18H20O6		332.13	0.7921	2.78	2.349	4	1	82.06	8	3	24
NPC294365	C20H24O6	[(3R)-5-Methoxy-2,2,8-Trimethyl-6-Oxo-3,4-Dihydropyrano[3,2-G]Chromen-3-Yl] 2-Methylpropanoate	360.16	0.9793	3	2.783	3	0	71.06	10	3	26
NPC474302	C16H18O5		290.12	-0.1242	2.67	1.497	2	1	64.99	6	3	21
NPC86892	C20H22O7	Seravshanin	374.14	1.1712	2.89	3.089	5	0	88.13	10	3	27

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