CMAUP Plant Ingredients

16 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: NPC97921
Formula: C20H32O

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	OC[C@]1(C)CCC[C@@]2([C@H]1CC[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C
Standard InCHI	InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15-,16+,17+,18+,19-,20-/m1/s1
Standard InCHIKey	TUJQVRFWMWRMIO-UHBLESBASA-N
Ingredient External Links	PubChem CID: 21593617
Plant-Ingredient Association Reference	Database: UNPD [UNPD132523]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Isodon henryi	Isodon	Lamiaceae

Ingredient ID: NPC96273
Formula: C20H26O5

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	C=C1[C@@H]2CCC3[C@]([C@@H]1O)(C2)C(=O)O[C@@H]1[C@]23COC3[C@@H]2[C@](CC1)(C)CO3
Standard InCHI	InChI=1S/C20H26O5/c1-10-11-3-4-12-19(7-11,15(10)21)17(22)25-13-5-6-18(2)8-23-16-14(18)20(12,13)9-24-16/h11-16,21H,1,3-9H2,2H3/t11-,12?,13+,14-,15-,16?,18+,19+,20-/m1/s1
Standard InCHIKey	QALWKTNRDDDECH-ZGLNQCMHSA-N
Ingredient External Links	PubChem CID: 11972463
Plant-Ingredient Association Reference	Database: TCMID [13304]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Isodon henryi	Isodon	Lamiaceae

Ingredient ID: NPC8343
Formula: C25H36O4

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	C/C=C(C(=O)O[C@H]1C(=C)[C@H]2C[C@]31CC[C@@H]1[C@@]([C@@H]3CC2)(C)CCC[C@@]1(C)C(=O)O)/C
Standard InCHI	InChI=1S/C25H36O4/c1-6-15(2)21(26)29-20-16(3)17-8-9-19-23(4)11-7-12-24(5,22(27)28)18(23)10-13-25(19,20)14-17/h6,17-20H,3,7-14H2,1-2,4-5H3,(H,27,28)/b15-6-/t17-,18-,19+,20+,23-,24-,25-/m1/s1
Standard InCHIKey	BJWJSOYJPSJWKC-MYSJGHLLSA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD137977]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Isodon henryi	Isodon	Lamiaceae

Ingredient ID: NPC64006
Formula: C20H28O5

Common Name	Henryine A
IUPAC Name	n.a.
Canonical SMILES	OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@@]13[C@H]2C(=O)C[C@H]([C@H]3O)C(=C)C1=O)C
Standard InCHI	InChI=1S/C20H28O5/c1-10-11-7-12(22)15-19(3)6-4-5-18(2,9-21)13(19)8-14(23)20(15,16(10)24)17(11)25/h11,13-15,17,21,23,25H,1,4-9H2,2-3H3/t11-,13+,14+,15-,17+,18+,19+,20+/m0/s1
Standard InCHIKey	KVVMQRLBODZZRT-AZLPZDFOSA-N
Ingredient External Links	PubChem CID: 16046182 ZINC ID: ZINC000034892342 ChEMBL ID: CHEMBL563345
Plant-Ingredient Association Reference	Database: NPASS [NPC64006]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Isodon scoparius	Isodon	Lamiaceae
Isodon henryi	Isodon	Lamiaceae

Ingredient ID: NPC52899
Formula: C22H32O6

Common Name	Henryin
IUPAC Name	n.a.
Canonical SMILES	CC(=O)OC[C@]12[C@@H](O)CCC([C@H]2C[C@H]([C@]23[C@H]1CC[C@H]([C@H]2O)C(=C)C3=O)O)(C)C
Standard InCHI	InChI=1S/C22H32O6/c1-11-13-5-6-14-21(10-28-12(2)23)15(20(3,4)8-7-16(21)24)9-17(25)22(14,18(11)26)19(13)27/h13-17,19,24-25,27H,1,5-10H2,2-4H3/t13-,14-,15+,16-,17+,19+,21-,22-/m0/s1
Standard InCHIKey	FWBSIMCZPHJUNZ-PUFYUQCQSA-N
Ingredient External Links	PubChem CID: 11741244 ZINC ID: ZINC000005664335 ChEMBL ID: CHEMBL470764
Plant-Ingredient Association Reference	Database: NPASS [NPC52899]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Rabdosia excisa	Isodon	Lamiaceae
Isodon eriocalyx	Isodon	Lamiaceae
Isodon henryi	Isodon	Lamiaceae

Ingredient ID: NPC47795
Formula: C7H8

Common Name	n.a.
IUPAC Name	(3E)-3-prop-2-enylidenecyclobutene
Canonical SMILES	C=C/C=C/1CC=C1
Standard InCHI	InChI=1S/C7H8/c1-2-4-7-5-3-6-7/h2-5H,1,6H2/b7-4-
Standard InCHIKey	USDJJNZZCBONHN-DAXSKMNVSA-N
Ingredient External Links	PubChem CID: 5368360
Plant-Ingredient Association Reference	Database: TCMID [35513]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Atractylodes lancea	Atractylodes	Asteraceae
Atractylodes macrocephala	Atractylodes	Asteraceae
Isodon henryi	Isodon	Lamiaceae

Ingredient ID: NPC47596
Formula: C12H8Cl5N3O2

Common Name	n.a.
IUPAC Name	ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate
Canonical SMILES	CCOC(=O)c1nn(c(n1)C(Cl)(Cl)Cl)c1ccc(cc1Cl)Cl
Standard InCHI	InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3
Standard InCHIKey	GMBRUAIJEFRHFQ-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 3033865
Plant-Ingredient Association Reference	Database: NPASS [NPC47596]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Zingiber officinale	Zingiber	Zingiberaceae
Isodon henryi	Isodon	Lamiaceae
Angelica dahurica	Angelica	Apiaceae
Sagittaria sagittifolia	Sagittaria	Alismataceae
Cynomorium songaricum	Cynomorium	Cynomoriaceae
Prunus mume	Prunus	Rosaceae
Pyrus communis	Pyrus	Rosaceae

Ingredient ID: NPC294703
Formula: C4H10O

Common Name	Butyl Alcohol
IUPAC Name	butan-1-ol
Canonical SMILES	CCCCO
Standard InCHI	InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
Standard InCHIKey	LRHPLDYGYMQRHN-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 263 ChEMBL ID: CHEMBL14245
Plant-Ingredient Association Reference	Database: NPASS [NPC294703]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Artemisia montana	Artemisia	Asteraceae
Angelica gigas	Angelica	Apiaceae
Angelica sinensis	Angelica	Apiaceae
Glycyrrhiza	Glycyrrhiza	Fabaceae
Vitis vinifera	Vitis	Vitaceae
Zingiber officinale	Zingiber	Zingiberaceae
Isodon henryi	Isodon	Lamiaceae
Bombax ceiba	Bombax	Malvaceae
Artemisia princeps	Artemisia	Asteraceae
Erysimum odoratum	Erysimum	Brassicaceae
Heterotheca inuloides	Heterotheca	Asteraceae
Delphinium andersoni	Delphinium	Ranunculaceae
Vaccinium vitis-idaea	Vaccinium	Ericaceae
Vismia jefensis	Vismia	Hypericaceae
Angelica tarokoensis	Angelica	Apiaceae
Swertia delavayi	Swertia	Gentianaceae
Epimedium davidii	Epimedium	Berberidaceae
Globba malaccensis	Globba	Zingiberaceae
Diphasia angolensis	Diphasia	Rutaceae
Knightia excelsa	Knightia	Proteaceae
Isodon japonicus	Isodon	Lamiaceae
Solanum acaule	Solanum	Solanaceae
Frullania tamarisci	Frullania	Frullaniaceae
Alangium premnifolium	Alangium	Cornaceae
Saussurea carthamoides	Saussurea	Asteraceae
Galenia africana	Galenia	Aizoaceae
Micromeria pineolens	Micromeria	Lamiaceae
Gnidia lamprantha	Gnidia	Thymelaeaceae
Ilex amara	Ilex	Aquifoliaceae
Leonurus glaucescens	Leonurus	Lamiaceae
Salacia madagascariensis	Salacia	Celastraceae
Maba buxifolia	Maba	Ebenaceae
Artemisia argyi	Artemisia	Asteraceae
Quercus sessiliflora	Quercus	Fagaceae
Angelica acutiloba	Angelica	Apiaceae
Codonopsis radix	Codonopsis	Campanulaceae
Zanthoxylum bungeanum	Zanthoxylum	Rutaceae
Campsis flos	Campsis	Bignoniaceae
Lepidium draba	Lepidium	Brassicaceae
Zanthoxylum schinifolium	Zanthoxylum	Rutaceae
Glehnia littoralis	Glehnia	Apiaceae

Ingredient ID: NPC277704
Formula: C7H8

Common Name	Toluene
IUPAC Name	toluene
Canonical SMILES	Cc1ccccc1
Standard InCHI	InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
Standard InCHIKey	YXFVVABEGXRONW-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 1140 ZINC ID: ZINC000000967534 ChEMBL ID: CHEMBL9113
Plant-Ingredient Association Reference	Database: NPASS [NPC277704]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Artemisia montana	Artemisia	Asteraceae
Amomum villosum	Amomum	Zingiberaceae
Hippophae rhamnoides	Hippophae	Elaeagnaceae
Atractylodes lancea	Atractylodes	Asteraceae
Capsicum annuum	Capsicum	Solanaceae
Ephedra herba	Ephedra	Ephedraceae
Santalum album	Santalum	Santalaceae
Cicuta virosa	Cicuta	Apiaceae
Atractylodes macrocephala	Atractylodes	Asteraceae
Isodon henryi	Isodon	Lamiaceae
Curcuma longa	Curcuma	Zingiberaceae
Artemisia princeps	Artemisia	Asteraceae
Senna alexandrina	Senna	Fabaceae
Artemisia argyi	Artemisia	Asteraceae
Panax ginseng	Panax	Araliaceae
Amomum neoaurantiacum	Amomum	Zingiberaceae
Zanthoxylum bungeanum	Zanthoxylum	Rutaceae
Elettaria cardamomum	Elettaria	Zingiberaceae
Magnolia officinalis rehd et wils	Magnolia	Magnoliaceae
Zanthoxylum schinifolium	Zanthoxylum	Rutaceae

Ingredient ID: NPC234897
Formula: C20H30O2

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@@H](CC2)[C@@](C)(CCC1)C(=O)O)C
Standard InCHI	InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,16+,18-,19-,20-/m1/s1
Standard InCHIKey	NIKHGUQULKYIGE-SLBIIXIFSA-N
Ingredient External Links	PubChem CID: 92529179
Plant-Ingredient Association Reference	Database: UNPD [UNPD183606]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Isodon henryi	Isodon	Lamiaceae

Ingredient ID: NPC21806
Formula: C13H6

Common Name	n.a.
IUPAC Name	tridec-1-en-3,5,7,9,11-pentayne
Canonical SMILES	C=CC#CC#CC#CC#CC#CC
Standard InCHI	InChI=1S/C13H6/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1H2,2H3
Standard InCHIKey	KKBHBCOJHHCOCL-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 441552 ZINC ID: ZINC000008221136
Plant-Ingredient Association Reference	Database: UNPD []

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Isodon henryi	Isodon	Lamiaceae
Cladrastis kentukea	Cladrastis	Fabaceae
Abrus precatorius	Abrus	Fabaceae
Phlomoides rotata	Phlomoides	Lamiaceae
Garcinia multiflora	Garcinia	Clusiaceae
Echinacea angustifolia	Echinacea	Asteraceae
Scapania nemorea	Scapania	Scapaniaceae
Buphthalmum salicifolium	Buphthalmum	Asteraceae

Ingredient ID: NPC204834
Formula: C20H34O

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	C[C@]1(O)C[C@]23C[C@@H]1CC[C@@H]3[C@@]1([C@H](CC2)C(C)(C)CCC1)C
Standard InCHI	InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14-,15+,16+,18-,19-,20+/m0/s1
Standard InCHIKey	FZSRMADKTOBCNT-BTRLNHGYSA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD129806]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Isodon henryi	Isodon	Lamiaceae

Ingredient ID: NPC126936
Formula: C20H30O

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	O=C[C@]1(C)CCC[C@@]2([C@H]1CC[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C
Standard InCHI	InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16+,17+,18+,19-,20-/m1/s1
Standard InCHIKey	JCAVDWHQNFTFBW-UHBLESBASA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD178529]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Isodon henryi	Isodon	Lamiaceae

Ingredient ID: NPC120097
Formula: C12H27O4P

Common Name	Tributyl Phosphate
IUPAC Name	tributyl phosphate
Canonical SMILES	CCCCOP(=O)(OCCCC)OCCCC
Standard InCHI	InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3
Standard InCHIKey	STCOOQWBFONSKY-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 31357 ChEMBL ID: CHEMBL1371096
Plant-Ingredient Association Reference	Database: NPASS [NPC120097]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Isodon henryi	Isodon	Lamiaceae

Ingredient ID: NPC112866
Formula: C30H48O3

Common Name	n.a.
IUPAC Name	(4R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid
Canonical SMILES	OC(=O)[C@@H]1CC(C)(C)C[C@@H]2C1CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C
Standard InCHI	InChI=1S/C30H48O3/c1-26(2)16-19-18(20(17-26)25(32)33)10-14-29(6)21(19)8-9-23-28(5)13-12-24(31)27(3,4)22(28)11-15-30(23,29)7/h8,18-20,22-24,31H,9-17H2,1-7H3,(H,32,33)/t18?,19-,20-,22+,23-,24+,28+,29-,30-/m1/s1
Standard InCHIKey	AOWMBRPPHGNFDX-HPPBOAITSA-N
Ingredient External Links	PubChem CID: 49867939
Plant-Ingredient Association Reference	Database: TCMID [23101]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Paederia scandens	Paederia	Rubiaceae
Styrax benzoin	Styrax	Styracaceae
Rhodomyrtus tomentosa	Rhodomyrtus	Myrtaceae
Pyrola japonica	Pyrola	Ericaceae
Ilex pubescens	Ilex	Aquifoliaceae
Swertia franchetiana	Swertia	Gentianaceae
Oldenlandia diffusa	Oldenlandia	Rubiaceae
Isodon japonica var. glaucocalyx	Isodon	Lamiaceae
Viscum articulatum	Viscum	Viscaceae
Astrantia major	Astrantia	Apiaceae
Prunella vulgaris	Prunella	Lamiaceae
Phytolacca americana	Phytolacca	Phytolaccaceae
Rosa chinensis	Rosa	Rosaceae
Diospyros kaki	Diospyros	Ebenaceae
Ligustrum lucidum	Ligustrum	Oleaceae
Aristolochia manshuriensis	Aristolochia	Aristolochiaceae
Akebia quinata	Akebia	Lardizabalaceae
Boschniakia rossica	Boschniakia	Orobanchaceae
Rubus idaeus	Rubus	Rosaceae
Lythrum salicaria	Lythrum	Lythraceae
Swertia leducii	Swertia	Gentianaceae
Patrinia scabiosifolia	Patrinia	Caprifoliaceae
Plantago major	Plantago	Plantaginaceae
Forsythia suspensa	Forsythia	Oleaceae
Isodon henryi	Isodon	Lamiaceae
Polyalthia nemoralis	Polyalthia	Annonaceae
Beta vulgaris	Beta	Chenopodiaceae
Eriobotrya japonica	Eriobotrya	Rosaceae
Chaenomeles sinensis	Chaenomeles	Rosaceae
Gentiana dahurica	Gentiana	Gentianaceae
Olea europaea	Olea	Oleaceae
Prunus mume	Prunus	Rosaceae
Loranthus parasiticus	Loranthus	Loranthaceae
Agastache rugosus	Agastache	Lamiaceae
Syzygium aromaticum	Syzygium	Myrtaceae
Lagerstroemia speciosa	Lagerstroemia	Lythraceae
Myristica fragrans	Myristica	Myristicaceae
Viscum album	Viscum	Viscaceae
Swertia mussotii	Swertia	Gentianaceae

Ingredient ID: NPC111524
Formula: C20H30O5

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)[C@@H](O)C[C@@H](C1(C)C)O
Standard InCHI	InChI=1S/C20H30O5/c1-9-10-5-6-11-19(4)12(18(2,3)13(21)8-14(19)22)7-15(23)20(11,16(9)24)17(10)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14-,15+,17+,19-,20-/m0/s1
Standard InCHIKey	FURKNFFYNZCRQG-AMIFZCDKSA-N
Ingredient External Links	PubChem CID: 45267323
Plant-Ingredient Association Reference	PMID: 19031362 Database: NPASS [NPC111524]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Isodon japonica var. glaucocalyx	Isodon	Lamiaceae
Isodon henryi	Isodon	Lamiaceae
Isodon pharicus	Isodon	Lamiaceae

Properties

Ingredient ID	Formulae	Name	MW	AlogP	MlogP	XlogP	# HBA	# HBD	PSA	# Rotatable Bond	# Ring	# Heacy Atom	Lipinski RO5 Violation
NPC111524	C20H30O5		350.2093241	-1.0672	3.11	0.089	5	4	97.99	7	4	25	0
NPC112866	C30H48O3	(4R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid	456.3603454	2.535	4.43	9.359	3	2	57.53	1	5	33	1
NPC120097	C12H27O4P	Tributyl Phosphate	266.16	-1.638	2.23	3.36	4	0	54.57	15	0	17	1
NPC126936	C20H30O		286.2296656	1.3696	3.55	7.043	1	0	17.07	1	4	21	1
NPC204834	C20H34O		290.2609657	1.2514	3.55	7.657	1	1	20.23	0	4	21	1
NPC21806	C13H6	tridec-1-en-3,5,7,9,11-pentayne	162.0469502	4.3015	2.89	4.756	0	0	0	0	0	13	0
NPC234897	C20H30O2		302.2245802	1.3222	3.44	6.629	2	1	37.3	1	4	22	1
NPC277704	C7H8	Toluene	92.06	0.642	2.23	4.385	0	0	0	1	1	7	0
NPC294703	C4H10O	Butyl Alcohol	74.07	-0.9734	1.79	0.851	1	1	20.23	4	0	5	0
NPC47596	C12H8Cl5N3O2		400.9059149	3.4516	1.68	4.281	5	0	56.49	11	2	22	0
NPC47795	C7H8	(3E)-3-prop-2-enylidenecyclobutene	92.06260026	1.7687	2.23	2.636	0	0	0	1	1	7	0
NPC52899	C22H32O6	Henryin	392.22	-1.2057	3.22	1.36	6	3	104.06	9	4	28	0
NPC64006	C20H28O5	Henryine A	348.19	-1.7657	3.11	-0.004	5	3	94.83	6	4	25	0
NPC8343	C25H36O4		400.2613596	2.0782	3.77	5.914	4	1	63.6	4	4	29	1
NPC96273	C20H26O5		346.1780239	-0.625	3.11	1.357	5	1	64.99	0	6	25	0
NPC97921	C20H32O		288.2453156	1.1133	3.55	6.936	1	1	20.23	1	4	21	1

Download Data

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