CMAUP Plant Ingredients

7 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: NPC41182
Formula: C27H40O4

Common Name	Scalarafuran
IUPAC Name	[(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
Canonical SMILES	CC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@@H]4[C@]([C@H]3C[C@H]([C@@]2(c2c1coc2)C)O)(C)CCCC4(C)C
Standard InCHI	InChI=1S/C27H40O4/c1-16(28)31-19-12-22-26(5)11-8-20-24(2,3)9-7-10-25(20,4)21(26)13-23(29)27(22,6)18-15-30-14-17(18)19/h14-15,19-23,29H,7-13H2,1-6H3/t19-,20-,21+,22-,23+,25-,26+,27+/m0/s1
Standard InCHIKey	JRKYCNUZXAQLDW-PVRRMCBNSA-N
Ingredient External Links	PubChem CID: 46882346 ChEMBL ID: CHEMBL1078681
Plant-Ingredient Association Reference	Database: UNPD [UNPD20095] Database: NPASS [NPC41182]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Albizia adinocephala	Albizia	Fabaceae
Pimpinella aurea	Pimpinella	Apiaceae

Ingredient ID: NPC300614
Formula: C25H38O5

Common Name	Hyrtiolide
IUPAC Name	(1R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-1,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one
Canonical SMILES	O[C@@H]1OC(=O)C2=C1[C@@]1(C)[C@H](O)C[C@H]3[C@@]([C@@H]1C[C@H]2O)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C
Standard InCHI	InChI=1S/C25H38O5/c1-22(2)8-6-9-23(3)14(22)7-10-24(4)15(23)12-17(27)25(5)16(24)11-13(26)18-19(25)21(29)30-20(18)28/h13-17,21,26-27,29H,6-12H2,1-5H3/t13-,14+,15-,16+,17-,21-,23+,24-,25-/m1/s1
Standard InCHIKey	GAQSWPYYPSDAAV-ZOBQAXMWSA-N
Ingredient External Links	PubChem CID: 10693349 ChEMBL ID: CHEMBL1078884
Plant-Ingredient Association Reference	Database: UNPD [UNPD54075] Database: NPASS [NPC300614]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Albizia adinocephala	Albizia	Fabaceae
Pimpinella aurea	Pimpinella	Apiaceae

Ingredient ID: NPC28657
Formula: C27H46O

Common Name	Cholesterol
IUPAC Name	(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Canonical SMILES	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C
Standard InCHI	InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
Standard InCHIKey	HVYWMOMLDIMFJA-DPAQBDIFSA-N
Ingredient External Links	PubChem CID: 5997 ChEMBL ID: CHEMBL112570
Plant-Ingredient Association Reference	Database: UNPD [UNPD1395] Database: NPASS [NPC28657]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Phebalium ozothamnoides	Phebalium	Rutaceae
Peucedanum graveolens	Peucedanum	Apiaceae
Vitex megapotamica	Vitex	Lamiaceae
Centella asiatica	Centella	Apiaceae
Fritillaria pallidiflora	Fritillaria	Liliaceae
Podocarpus amarus	Podocarpus	Podocarpaceae
Astragalus sevangensis	Astragalus	Fabaceae
Koelreuteria paniculata	Koelreuteria	Sapindaceae
Teucrium orientale	Teucrium	Lamiaceae
Dysoxylum lenticellatum	Dysoxylum	Meliaceae
Saururus cernuus	Saururus	Saururaceae
Juniperus serawschanica	Juniperus	Cupressaceae
Strychnos fendleri	Strychnos	Loganiaceae
Elsholtzia blanda	Elsholtzia	Lamiaceae
Euphorbia royleana	Euphorbia	Euphorbiaceae
Halimeda macroloba	Halimeda	Halimedaceae
Cabucala madagascariensis	Cabucala	Apocynaceae
Paranephelius uniflorus	Paranephelius	Asteraceae
Narcissus concolor	Narcissus	Amaryllidaceae
Petalostemon purpureum	Petalostemon	Fabaceae
Artemisia taurica	Artemisia	Asteraceae
Veltheimia viridifolia	Veltheimia	Hyacinthaceae
Trifolium pannonicum	Trifolium	Fabaceae
Hypoxis nyasica	Hypoxis	Hypoxidaceae
Xylopia aethiopica	Xylopia	Annonaceae
Mirabilis jalapa	Mirabilis	Nyctaginaceae
Cinnamosma madagascariensis	Cinnamosma	Canellaceae
Fumaria kraliki	Fumaria	Papaveraceae
Ajuga bracteosa	Ajuga	Lamiaceae
Aegiceras corniculatum	Aegiceras	Primulaceae
Helichrysum nudifolium	Helichrysum	Asteraceae
Macaranga sinensis	Macaranga	Euphorbiaceae
Arbutus menziesii	Arbutus	Ericaceae
Allium monspessulanum	Allium	Amaryllidaceae
Sonneratia alba	Sonneratia	Lythraceae
Justicia trinervia	Justicia	Acanthaceae
Hesperocyparis macrocarpa	Hesperocyparis	Cupressaceae
Juglans regia	Juglans	Juglandaceae
Ladeania juncea	Ladeania	Fabaceae
Buxus sempervirens	Buxus	Buxaceae
Rhododendron aureum	Rhododendron	Ericaceae
Aruncus dioicus	Aruncus	Rosaceae
Tephroseris integrifolia	Tephroseris	Asteraceae
Rhaponticum carthamoides	Rhaponticum	Asteraceae
Scutellaria glabra	Scutellaria	Lamiaceae
Cussonia bancoensis	Cussonia	Araliaceae
Kochia trichophylla	Kochia	Chenopodiaceae
Linum usitatissimum	Linum	Linaceae
Buchenavia tetraphylla	Buchenavia	Combretaceae
Cordylanthus kingii	Cordylanthus	Orobanchaceae
Vicia villosa	Vicia	Fabaceae
Anemarrhena asphodeloides	Anemarrhena	Asparagaceae
Sophora viciifolia	Sophora	Fabaceae
Prunus tomentosa	Prunus	Rosaceae
Annona impressivenia	Annona	Annonaceae
Solanum nigrum linn	Solanum	Solanaceae
Senna alexandrina	Senna	Fabaceae
Ulva prolifera	Ulva	Ulvaceae
Abrus precatorius	Abrus	Fabaceae
Alseodaphne corneri	Alseodaphne	Lauraceae
Thymus piperella	Thymus	Lamiaceae
Forsteronia refracta	Forsteronia	Apocynaceae
Eragrostis viscosa	Eragrostis	Poaceae
Nauclea officinalis	Nauclea	Rubiaceae
Grewia mollis	Grewia	Malvaceae
Calendula officinalis	Calendula	Asteraceae
Heterotheca grandiflora	Heterotheca	Asteraceae
Croton cumingii	Croton	Euphorbiaceae
Bersama yangambiensis	Bersama	Melianthaceae
Ruta pinnata	Ruta	Rutaceae
Disynaphia halimifolia	Disynaphia	Asteraceae
Kaunia saltensis	Kaunia	Asteraceae
Heliotropium floridum	Heliotropium	Heliotropiaceae
Artemisia oranensis	Artemisia	Asteraceae
Castanopsis sclerophylla	Castanopsis	Fagaceae
Gymnocarpium robertianum	Gymnocarpium	Cystopteridaceae
Oncoba echinata	Oncoba	Salicaceae
Salvia dorrii	Salvia	Lamiaceae
Juglans nigra	Juglans	Juglandaceae
Teucrium depressum	Teucrium	Lamiaceae
Mangifera indica	Mangifera	Anacardiaceae
Aconitum nevadense	Aconitum	Ranunculaceae
Trichilia rubescens	Trichilia	Meliaceae
Conocephalum japonicum	Conocephalum	Conocephalaceae
Hovenia acerba	Hovenia	Rhamnaceae
Stevia polycephala	Stevia	Asteraceae
Sophora angustifolia	Sophora	Fabaceae
Kaempferia marginata	Kaempferia	Zingiberaceae
Aloe	Aloe	Asphodelaceae
Hippophae fructus	Hippophae	Elaeagnaceae
Fridericia chica	Fridericia	Bignoniaceae
Piper futokadsura	Piper	Piperaceae
Chlamydomonas reinhardtii	Chlamydomonas	Chlamydomonadaceae
Albizia adinocephala	Albizia	Fabaceae
Eupatorium sternbergianum	Eupatorium	Asteraceae
Hedysarum multijugum	Hedysarum	Fabaceae
Doodia picta	Doodia	Blechnaceae
Echiochilon pauciflorum	Echiochilon	Boraginaceae
Bruguiera gymnorhiza	Bruguiera	Rhizophoraceae
Adiantum caudatum	Adiantum	Pteridaceae
Pimpinella aurea	Pimpinella	Apiaceae
Citrus natsudaidai	Citrus	Rutaceae
Ligularia atroviolacea	Ligularia	Asteraceae
Silybum marianum	Silybum	Asteraceae
Phlomis regelii	Phlomis	Lamiaceae
Potentilla multifida	Potentilla	Rosaceae
Cymbidium aloifolium	Cymbidium	Orchidaceae
Smilax glabra	Smilax	Smilacaceae
Haplopappus venetus	Haplopappus	Asteraceae
Centaurea amara	Centaurea	Asteraceae
Otostegia fruticosa	Otostegia	Lamiaceae
Bryum rutilans	Bryum	Bryaceae
Schisandra chinensis	Schisandra	Schisandraceae
Isoberlinia angolensis	Isoberlinia	Fabaceae
Delphinium dictyocarpum	Delphinium	Ranunculaceae
Polanisia dodecandra	Polanisia	Cleomaceae

Ingredient ID: NPC205765
Formula: C25H38O3

Common Name	Hyrtiosal
IUPAC Name	(2S,3S,3aR,5aS,9aS,9bR)-3-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-2-carbaldehyde
Canonical SMILES	O=C[C@@]1(C)C[C@H]2[C@@]([C@@H]1C[C@@H](c1ccoc1)O)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C
Standard InCHI	InChI=1S/C25H38O3/c1-22(2)9-6-10-24(4)19(22)7-11-25(5)20(23(3,16-26)14-21(24)25)13-18(27)17-8-12-28-15-17/h8,12,15-16,18-21,27H,6-7,9-11,13-14H2,1-5H3/t18-,19-,20+,21+,23+,24-,25-/m0/s1
Standard InCHIKey	PUTJFIQGLGDLIT-RNDOZLNUSA-N
Ingredient External Links	PubChem CID: 11361184 ChEMBL ID: CHEMBL1078661
Plant-Ingredient Association Reference	Database: UNPD [UNPD194843] Database: NPASS [NPC205765]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Albizia adinocephala	Albizia	Fabaceae
Pimpinella aurea	Pimpinella	Apiaceae

Ingredient ID: NPC18015
Formula: C25H38O3

Common Name	n.a.
IUPAC Name	(5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one
Canonical SMILES	O=C1OCC2=C1[C@@]1(C)[C@H](O)C[C@H]3[C@@]([C@@H]1CC2)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C
Standard InCHI	InChI=1S/C25H38O3/c1-22(2)10-6-11-23(3)16(22)9-12-24(4)17-8-7-15-14-28-21(27)20(15)25(17,5)19(26)13-18(23)24/h16-19,26H,6-14H2,1-5H3/t16-,17-,18+,19+,23-,24-,25+/m0/s1
Standard InCHIKey	FMYCKOLKWHMLJO-KEQYAELCSA-N
Ingredient External Links	PubChem CID: 21628590
Plant-Ingredient Association Reference	Database: UNPD [UNPD22653]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Albizia adinocephala	Albizia	Fabaceae
Pimpinella aurea	Pimpinella	Apiaceae

Ingredient ID: NPC116639
Formula: C26H40O3

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	CO[C@@H]1c2occc2[C@H](C[C@@H]2[C@]1(C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)O
Standard InCHI	InChI=1S/C26H40O3/c1-23(2)10-7-11-24(3)18(23)8-12-25(4)19-14-17(27)16-9-13-29-21(16)22(28-6)26(19,5)15-20(24)25/h9,13,17-20,22,27H,7-8,10-12,14-15H2,1-6H3/t17-,18-,19-,20+,22+,24-,25-,26-/m0/s1
Standard InCHIKey	MRMQROGLXJNWRO-WOHKTHDMSA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD141555] Database: NPASS [NPC116639]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Albizia adinocephala	Albizia	Fabaceae
Pimpinella aurea	Pimpinella	Apiaceae

Ingredient ID: NPC110496
Formula: C25H38O3

Common Name	12-Epi-O-Deacetyl-19-Deoxyscalarin
IUPAC Name	(5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one
Canonical SMILES	O=C1OC[C@H]2C1=CC[C@@H]1[C@]2(C)[C@H](O)C[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C
Standard InCHI	InChI=1S/C25H38O3/c1-22(2)10-6-11-23(3)17(22)9-12-24(4)18-8-7-15-16(14-28-21(15)27)25(18,5)20(26)13-19(23)24/h7,16-20,26H,6,8-14H2,1-5H3/t16-,17-,18-,19+,20+,23-,24-,25+/m0/s1
Standard InCHIKey	XJAQPGLKAWWKLX-JBPGZYRBSA-N
Ingredient External Links	PubChem CID: 10572244 ChEMBL ID: CHEMBL250263
Plant-Ingredient Association Reference	Database: UNPD [UNPD158243] Database: NPASS [NPC110496]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Albizia adinocephala	Albizia	Fabaceae
Pimpinella aurea	Pimpinella	Apiaceae

Properties

Ingredient ID	Formulae	Name	MW	AlogP	MlogP	XlogP	# HBA	# HBD	PSA	# Rotatable Bond	# Ring	# Heacy Atom	Lipinski RO5 Violation
NPC110496	C25H38O3	12-Epi-O-Deacetyl-19-Deoxyscalarin	386.28	1.4586	3.88	7.564	3	1	46.53	6	5	28	1
NPC116639	C26H40O3		400.3	1.3027	3.99	8.203	2	1	42.6	8	5	29	1
NPC18015	C25H38O3		386.2820951	1.5529	3.88	7.019	3	1	46.53	0	5	28	1
NPC205765	C25H38O3	Hyrtiosal	386.28	1.2125	3.88	7.89	2	1	50.44	10	4	28	1
NPC28657	C27H46O	Cholesterol	386.35	1.5548	4.32	10.518	1	1	20.23	11	4	28	1
NPC300614	C25H38O5	Hyrtiolide	418.27	0.6401	3.66	5.575	5	3	86.99	8	5	30	1
NPC41182	C27H40O4	Scalarafuran	428.29	1.2077	3.99	7.828	3	1	59.67	9	5	31	1

Download Data

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