CMAUP Plant Ingredients

10 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: NPC94355
Formula: C18H24N2O3

Common Name	n.a.
IUPAC Name	(E)-4-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]but-2-enamide
Canonical SMILES	OC/C=C(/C(=NCCCCN=C(/C=C/c1ccccc1)O)O)C
Standard InCHI	InChI=1S/C18H24N2O3/c1-15(11-14-21)18(23)20-13-6-5-12-19-17(22)10-9-16-7-3-2-4-8-16/h2-4,7-11,21H,5-6,12-14H2,1H3,(H,19,22)(H,20,23)/b10-9+,15-11+
Standard InCHIKey	VRQBQHFFHBFLQO-LVICEBGESA-N
Ingredient External Links	PubChem CID: 10980024
Plant-Ingredient Association Reference	Database: UNPD [UNPD83718]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Pinus yunnanensis	Pinus	Pinaceae
Salvia trijuga	Salvia	Lamiaceae
Erophaca baetica subsp. baetica	Erophaca	Fabaceae
Duguetia chrysocarpa	Duguetia	Annonaceae
Senecio asper	Senecio	Asteraceae
Sechium edule	Sechium	Cucurbitaceae
Ammodendron karelinii	Ammodendron	Fabaceae
Citrus japonica	Citrus	Rutaceae
Aglaia dasyclada	Aglaia	Meliaceae
Pyrola media	Pyrola	Ericaceae
Phaseolus coccineus	Phaseolus	Fabaceae

Ingredient ID: NPC90336
Formula: C29H28O9

Common Name	1-O-Formylaglafoline
IUPAC Name	methyl (1R,2R,3S,3aR,8bS)-1-formyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
Canonical SMILES	O=CO[C@@H]1[C@H](C(=O)OC)[C@H]([C@]2([C@]1(O)c1c(OC)cc(cc1O2)OC)c1ccc(cc1)OC)c1ccccc1
Standard InCHI	InChI=1S/C29H28O9/c1-33-19-12-10-18(11-13-19)29-24(17-8-6-5-7-9-17)23(27(31)36-4)26(37-16-30)28(29,32)25-21(35-3)14-20(34-2)15-22(25)38-29/h5-16,23-24,26,32H,1-4H3/t23-,24-,26-,28+,29+/m1/s1
Standard InCHIKey	HMAGEEKSMOZIOP-IDAMAFBJSA-N
Ingredient External Links	PubChem CID: 10839697 ChEMBL ID: CHEMBL558707
Plant-Ingredient Association Reference	Database: UNPD [UNPD99103] Database: NPASS [NPC90336]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Pinus yunnanensis	Pinus	Pinaceae
Erophaca baetica subsp. baetica	Erophaca	Fabaceae
Duguetia chrysocarpa	Duguetia	Annonaceae
Senecio asper	Senecio	Asteraceae
Sechium edule	Sechium	Cucurbitaceae
Ammodendron karelinii	Ammodendron	Fabaceae
Citrus japonica	Citrus	Rutaceae
Aglaia perviridis	Aglaia	Meliaceae
Aglaia dasyclada	Aglaia	Meliaceae
Pyrola media	Pyrola	Ericaceae
Phaseolus coccineus	Phaseolus	Fabaceae

Ingredient ID: NPC73422
Formula: C28H28O8

Common Name	Aglafolin
IUPAC Name	methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
Canonical SMILES	COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OC)O)c(OC)cc(c3)OC
Standard InCHI	InChI=1S/C28H28O8/c1-32-18-12-10-17(11-13-18)28-23(16-8-6-5-7-9-16)22(26(30)35-4)25(29)27(28,31)24-20(34-3)14-19(33-2)15-21(24)36-28/h5-15,22-23,25,29,31H,1-4H3/t22-,23-,25-,27+,28+/m1/s1
Standard InCHIKey	VFTGDXPPYSWBSO-GWNOIRNCSA-N
Ingredient External Links	PubChem CID: 393601 ZINC ID: ZINC000005922875 ChEMBL ID: CHEMBL394528
Plant-Ingredient Association Reference	Database: UNPD [] Database: NPASS [NPC73422]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Pinus yunnanensis	Pinus	Pinaceae
Erophaca baetica subsp. baetica	Erophaca	Fabaceae
Duguetia chrysocarpa	Duguetia	Annonaceae
Senecio asper	Senecio	Asteraceae
Sechium edule	Sechium	Cucurbitaceae
Ammodendron karelinii	Ammodendron	Fabaceae
Citrus japonica	Citrus	Rutaceae
Aglaia odorata	Aglaia	Meliaceae
Aglaia rubiginosa	Aglaia	Meliaceae
Aglaia perviridis	Aglaia	Meliaceae
Aglaia dasyclada	Aglaia	Meliaceae
Pyrola media	Pyrola	Ericaceae
Phaseolus coccineus	Phaseolus	Fabaceae

Ingredient ID: NPC33962
Formula: C35H38N2O10

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	OC/C=C(/C(=NCCCCN=C([C@H]1C(=O)c2c(OC)cc(cc2O[C@]([C@@H]1c1ccccc1)(C(=O)O)c1ccc(cc1)O)OC)O)O)C
Standard InCHI	InChI=1S/C35H38N2O10/c1-21(15-18-38)32(41)36-16-7-8-17-37-33(42)29-30(22-9-5-4-6-10-22)35(34(43)44,23-11-13-24(39)14-12-23)47-27-20-25(45-2)19-26(46-3)28(27)31(29)40/h4-6,9-15,19-20,29-30,38-39H,7-8,16-18H2,1-3H3,(H,36,41)(H,37,42)(H,43,44)/b21-15+/t29-,30-,35-/m1/s1
Standard InCHIKey	PRGTYLFBJVWLAJ-VRXTUPKQSA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD56344]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Erophaca baetica subsp. baetica	Erophaca	Fabaceae
Senecio asper	Senecio	Asteraceae
Aglaia dasyclada	Aglaia	Meliaceae
Pyrola media	Pyrola	Ericaceae

Ingredient ID: NPC310399
Formula: C27H26O8

Common Name	Rocagloic Acid
IUPAC Name	(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
Canonical SMILES	COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)O)O)c(OC)cc(c3)OC
Standard InCHI	InChI=1S/C27H26O8/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21(25(29)30)24(28)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,21-22,24,28,31H,1-3H3,(H,29,30)/t21-,22-,24-,26+,27+/m1/s1
Standard InCHIKey	HLORMQRMDNZHJH-PXIJUOARSA-N
Ingredient External Links	PubChem CID: 10322821 ChEMBL ID: CHEMBL518601
Plant-Ingredient Association Reference	Database: UNPD [UNPD190213] Database: NPASS [NPC310399]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Erophaca baetica subsp. baetica	Erophaca	Fabaceae
Senecio asper	Senecio	Asteraceae
Aglaia rubiginosa	Aglaia	Meliaceae
Aglaia dasyclada	Aglaia	Meliaceae
Pyrola media	Pyrola	Ericaceae

Ingredient ID: NPC30333
Formula: C42H52N2O14

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	OC/C=C(/C(=NCCCCN=C([C@@H]1[C@@H](c2ccccc2)[C@@]2([C@H]([C@]1(Oc1c2c(OC)cc(c1)OC)c1ccc(cc1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)C
Standard InCHI	InChI=1S/C42H52N2O14/c1-23(16-19-45)37(50)43-17-8-9-18-44-38(51)33-31(24-10-6-5-7-11-24)41(52)32-28(55-4)20-27(54-3)21-29(32)58-42(33,25-12-14-26(53-2)15-13-25)40(41)57-39-36(49)35(48)34(47)30(22-46)56-39/h5-7,10-16,20-21,30-31,33-36,39-40,45-49,52H,8-9,17-19,22H2,1-4H3,(H,43,50)(H,44,51)/b23-16+/t30-,31-,33+,34-,35+,36-,39+,40-,41-,42+/m1/s1
Standard InCHIKey	NBXUIJDEFVWGPX-CDYCQPQISA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD188359]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Erophaca baetica subsp. baetica	Erophaca	Fabaceae
Senecio asper	Senecio	Asteraceae
Aglaia dasyclada	Aglaia	Meliaceae
Pyrola media	Pyrola	Ericaceae

Ingredient ID: NPC296353
Formula: C42H52N2O14

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	OC/C=C(/C(=NCCCCN=C([C@@H]1[C@@H](c2ccccc2)[C@]2([C@H]([C@]1(O)c1c(OC)cc(cc1O2)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(cc1)OC)O)O)C
Standard InCHI	InChI=1S/C42H52N2O14/c1-23(16-19-45)37(50)43-17-8-9-18-44-38(51)33-31(24-10-6-5-7-11-24)42(25-12-14-26(53-2)15-13-25)40(57-39-36(49)35(48)34(47)30(22-46)56-39)41(33,52)32-28(55-4)20-27(54-3)21-29(32)58-42/h5-7,10-16,20-21,30-31,33-36,39-40,45-49,52H,8-9,17-19,22H2,1-4H3,(H,43,50)(H,44,51)/b23-16+/t30-,31-,33+,34-,35+,36-,39+,40+,41+,42+/m1/s1
Standard InCHIKey	AVAKDVULNKXCEJ-DHCPAFAVSA-N
Ingredient External Links	PubChem CID: 10865699
Plant-Ingredient Association Reference	Database: UNPD [UNPD20177]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Erophaca baetica subsp. baetica	Erophaca	Fabaceae
Senecio asper	Senecio	Asteraceae
Aglaia dasyclada	Aglaia	Meliaceae
Pyrola media	Pyrola	Ericaceae

Ingredient ID: NPC266029
Formula: C43H52N2O15

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	COc1ccc(cc1)[C@@]1(Oc2cc(OC)cc(c2C(=O)[C@@H]([C@H]1c1ccccc1)C(=NCCCCN=C(/C(=C/CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)/C)O)O)OC)C(=O)OC
Standard InCHI	InChI=1S/C43H52N2O15/c1-24(17-20-58-41-38(50)37(49)35(47)31(23-46)59-41)39(51)44-18-9-10-19-45-40(52)33-34(25-11-7-6-8-12-25)43(42(53)57-5,26-13-15-27(54-2)16-14-26)60-30-22-28(55-3)21-29(56-4)32(30)36(33)48/h6-8,11-17,21-22,31,33-35,37-38,41,46-47,49-50H,9-10,18-20,23H2,1-5H3,(H,44,51)(H,45,52)/b24-17+/t31-,33-,34-,35-,37+,38-,41-,43+/m1/s1
Standard InCHIKey	MGBXEJCVVOOFHS-JFYYQVSQSA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD74837]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Erophaca baetica subsp. baetica	Erophaca	Fabaceae
Senecio asper	Senecio	Asteraceae
Aglaia dasyclada	Aglaia	Meliaceae
Pyrola media	Pyrola	Ericaceae

Ingredient ID: NPC23593
Formula: C28H26O9

Common Name	Methyl (1R,2R,3S,3Ar,8Bs)-3A-(1,3-Benzodioxol-5-Yl)-1,8B-Dihydroxy-6,8-Dimethoxy-3-Phenyl-2,3-Dihydro-1H-Cyclopenta[B][1]Benzofuran-2-Carboxylate
IUPAC Name	methyl (1R,2R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
Canonical SMILES	COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2([C@]([C@@H]1O)(O)c1c(O2)cc(cc1OC)OC)c1ccc2c(c1)OCO2
Standard InCHI	InChI=1S/C28H26O9/c1-32-17-12-20(33-2)24-21(13-17)37-28(16-9-10-18-19(11-16)36-14-35-18)23(15-7-5-4-6-8-15)22(26(30)34-3)25(29)27(24,28)31/h4-13,22-23,25,29,31H,14H2,1-3H3/t22-,23-,25-,27+,28+/m1/s1
Standard InCHIKey	SAGBWAVFZFVBBQ-GWNOIRNCSA-N
Ingredient External Links	PubChem CID: 390507 ZINC ID: ZINC000005838849 ChEMBL ID: CHEMBL1986494
Plant-Ingredient Association Reference	Database: UNPD [] Database: NPASS [NPC23593]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Pinus yunnanensis	Pinus	Pinaceae
Erophaca baetica subsp. baetica	Erophaca	Fabaceae
Duguetia chrysocarpa	Duguetia	Annonaceae
Senecio asper	Senecio	Asteraceae
Sechium edule	Sechium	Cucurbitaceae
Ammodendron karelinii	Ammodendron	Fabaceae
Citrus japonica	Citrus	Rutaceae
Aglaia perviridis	Aglaia	Meliaceae
Aglaia dasyclada	Aglaia	Meliaceae
Pyrola media	Pyrola	Ericaceae
Phaseolus coccineus	Phaseolus	Fabaceae

Ingredient ID: NPC184607
Formula: C26H26O6

Common Name	Rocaglaol
IUPAC Name	(1R,3S,3aR,8bS)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
Canonical SMILES	COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H](C[C@H]1c1ccccc1)O)c(OC)cc(c3)OC
Standard InCHI	InChI=1S/C26H26O6/c1-29-18-11-9-17(10-12-18)26-20(16-7-5-4-6-8-16)15-23(27)25(26,28)24-21(31-3)13-19(30-2)14-22(24)32-26/h4-14,20,23,27-28H,15H2,1-3H3/t20-,23+,25+,26-/m0/s1
Standard InCHIKey	RRVZOJQBRVGMMK-HCBGRYSISA-N
Ingredient External Links	PubChem CID: 393602 ChEMBL ID: CHEMBL468454
Plant-Ingredient Association Reference	Database: UNPD [UNPD24520] Database: NPASS [NPC184607]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Pinus yunnanensis	Pinus	Pinaceae
Erophaca baetica subsp. baetica	Erophaca	Fabaceae
Duguetia chrysocarpa	Duguetia	Annonaceae
Senecio asper	Senecio	Asteraceae
Sechium edule	Sechium	Cucurbitaceae
Ammodendron karelinii	Ammodendron	Fabaceae
Citrus japonica	Citrus	Rutaceae
Aglaia odorata	Aglaia	Meliaceae
Aglaia perviridis	Aglaia	Meliaceae
Aglaia laxiflora	Aglaia	Meliaceae
Aglaia dasyclada	Aglaia	Meliaceae
Pyrola media	Pyrola	Ericaceae
Phaseolus coccineus	Phaseolus	Fabaceae

Properties

Ingredient ID	Formulae	Name	MW	AlogP	MlogP	XlogP	# HBA	# HBD	PSA	# Rotatable Bond	# Ring	# Heacy Atom	Lipinski RO5 Violation
NPC184607	C26H26O6	Rocaglaol	434.17	-1.629	3.66	5.594	2	2	77.38	10	5	32	1
NPC23593	C28H26O9	Methyl (1R,2R,3S,3Ar,8Bs)-3A-(1,3-Benzodioxol-5-Yl)-1,8B-Dihydroxy-6,8-Dimethoxy-3-Phenyl-2,3-Dihydro-1H-Cyclopenta[B][1]Benzofuran-2-Carboxylate	506.16	-2.3656	3.55	4.879	4	2	112.91	11	6	37	0
NPC266029	C43H52N2O15		836.336769	-3.5684		4.546	17	6		0	5	60	0
NPC296353	C42H52N2O14		808.3418543	-4.5717		4.129	16	8		0	6	58	0
NPC30333	C42H52N2O14		808.3418543	-4.5717		3.7	16	8		0	6	58	0
NPC310399	C27H26O8	Rocagloic Acid	478.16	-2.3657	3.55	5.075	4	3	114.68	12	5	35	1
NPC33962	C35H38N2O10		646.2526454	-2.481	3.99	4.814	12	5	187.7	13	4	47	1
NPC73422	C28H28O8	Aglafolin	492.18	-2.1147	3.66	5.396	4	2	103.68	13	5	36	1
NPC90336	C29H28O9	1-O-Formylaglafoline	520.17	-1.8144	3.66	5.042	5	1	109.75	14	5	38	1
NPC94355	C18H24N2O3	(E)-4-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]but-2-enamide	316.1786926	-0.3378	2.89	4.495	5	3	85.41	9	1	23	0

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