CMAUP Plant Ingredients

19 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.

9 Ingredients with Available Activity

Unique ingredients have activity data available.

Ingredient Structrual Cards

Ingredient ID: NPC77272
Formula: C20H38O2

Common Name	n.a.
IUPAC Name	(Z)-icos-11-enoic acid
Canonical SMILES	CCCCCCCC/C=CCCCCCCCCCC(=O)O
Standard InCHI	InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-
Standard InCHIKey	BITHHVVYSMSWAG-KTKRTIGZSA-N
Ingredient External Links	PubChem CID: 5282768
Plant-Ingredient Association Reference	Database: UNPD [UNPD40277]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Pinus koraiensis	Pinus	Pinaceae
Hippophae rhamnoides	Hippophae	Elaeagnaceae
Curcuma phaeocaulis	Curcuma	Zingiberaceae
Astragalus complanatus	Astragalus	Fabaceae
Polygala sibirica	Polygala	Polygalaceae
Curcuma kwangsiensis	Curcuma	Zingiberaceae
Hansenia weberbaueriana	Hansenia	Apiaceae
Curcuma longa	Curcuma	Zingiberaceae
Hansenia forbesii	Hansenia	Apiaceae
Sesamum indicum	Sesamum	Pedaliaceae
Curcuma wenyujin	Curcuma	Zingiberaceae
Cynomorium songaricum	Cynomorium	Cynomoriaceae
Polygala tenuifolia	Polygala	Polygalaceae
Xylocarpus granatum	Xylocarpus	Meliaceae
Ostericum grosseserratum	Ostericum	Apiaceae
Croton tiglium	Croton	Euphorbiaceae
Nelumbo nucifera	Nelumbo	Nelumbonaceae
Arum ternatum thunb	Arum	Araceae
Cannabis sativa	Cannabis	Cannabaceae
Raphanus sativus	Raphanus	Brassicaceae
Curcuma zedoaria	Curcuma	Zingiberaceae
Perilla frutescens	Perilla	Lamiaceae

Ingredient ID: NPC60973
Formula: C26H30O6

Common Name	Deacetoxy-7-Oxogedunin
IUPAC Name	n.a.
Canonical SMILES	O=C1O[C@@H](c2ccoc2)[C@]2([C@]3([C@@H]1O3)[C@]1(C)C(=O)C[C@@H]3[C@]([C@H]1CC2)(C)C=CC(=O)C3(C)C)C
Standard InCHI	InChI=1S/C26H30O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)9-7-17(22)27)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)32-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1
Standard InCHIKey	PMISPNORJONCHB-OASIGRBWSA-N
Ingredient External Links	PubChem CID: 21594780 ChEMBL ID: CHEMBL452232
Plant-Ingredient Association Reference	PMID: 19908853 Database: NPASS [NPC60973]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Xylocarpus granatum	Xylocarpus	Meliaceae
Swietenia mahagoni	Swietenia	Meliaceae
Xylocarpus moluccensis	Xylocarpus	Meliaceae

Ingredient ID: NPC5284
Formula: C32H48O6

Common Name	Protoxylocarpin G
IUPAC Name	[(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
Canonical SMILES	CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)CC3)[C@H]1CO[C@H](C1)[C@@H](C(O)(C)C)O)(C)C=CC(=O)C2(C)C
Standard InCHI	InChI=1S/C32H48O6/c1-18(33)38-26-16-24-28(2,3)25(34)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,26)8)19-15-21(37-17-19)27(35)29(4,5)36/h10,12,14,19-21,23-24,26-27,35-36H,9,11,13,15-17H2,1-8H3/t19-,20+,21-,23-,24+,26-,27+,30+,31-,32+/m1/s1
Standard InCHIKey	GYXZUMLIUNJOEV-KGFLTEPUSA-N
Ingredient External Links	PubChem CID: 44614139 ChEMBL ID: CHEMBL1075701
Plant-Ingredient Association Reference	PMID: 19908853 Database: NPASS [NPC5284]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Xylocarpus granatum	Xylocarpus	Meliaceae
Azadirachta indica	Azadirachta	Meliaceae

Ingredient ID: NPC5079
Formula: C26H32O6

Common Name	Deacetylgedunin
IUPAC Name	n.a.
Canonical SMILES	O=C1O[C@@H](c2ccoc2)[C@]2([C@]3([C@@H]1O3)[C@]1(C)[C@H](O)C[C@@H]3[C@]([C@H]1CC2)(C)C=CC(=O)C3(C)C)C
Standard InCHI	InChI=1S/C26H32O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)9-7-17(22)27)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)32-20/h7-9,11,13,15-16,18-20,28H,6,10,12H2,1-5H3/t15-,16+,18-,19+,20-,23-,24+,25+,26-/m1/s1
Standard InCHIKey	HCEYJYMNIQHPPK-DXTZDJJUSA-N
Ingredient External Links	PubChem CID: 3034112 ChEMBL ID: CHEMBL465423
Plant-Ingredient Association Reference	PMID: 19908853 Database: NPASS [NPC5079]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Xylocarpus granatum	Xylocarpus	Meliaceae
Azadirachta indica	Azadirachta	Meliaceae
Xylocarpus moluccensis	Xylocarpus	Meliaceae

Ingredient ID: NPC469485
Formula: C30H36O10

Common Name	Xylogranatin C
IUPAC Name	methyl 3-[(1R,6R)-4-[(R)-acetyloxy-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]methyl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]propanoate
Canonical SMILES	COC(=O)CC[C@@H]1[C@@H](C)C(=O)C(=CC1(C)C)[C@H]([C@@]1(O)C(=O)CC[C@@]2(C1=CC(=O)O[C@H]2c1cocc1)C)OC(=O)C
Standard InCHI	InChI=1S/C30H36O10/c1-16-20(7-8-23(33)37-6)28(3,4)14-19(25(16)35)27(39-17(2)31)30(36)21-13-24(34)40-26(18-10-12-38-15-18)29(21,5)11-9-22(30)32/h10,12-16,20,26-27,36H,7-9,11H2,1-6H3/t16-,20-,26+,27-,29-,30+/m1/s1
Standard InCHIKey	NASRTTMOGRRNNS-LUYHWAKQSA-N
Ingredient External Links	PubChem CID: 46878775 ChEMBL ID: CHEMBL1080141
Plant-Ingredient Association Reference	PMID: 19908853 Database: NPASS [NPC469485]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Xylocarpus granatum	Xylocarpus	Meliaceae

Ingredient ID: NPC329938
Formula: C34H44O12

Common Name	Granaxylocarpin A
IUPAC Name	[(1R,3R,4R)-6-[(R)-acetyloxy-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]methyl]-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-5-oxocyclohexyl] 2-methylbutanoate
Canonical SMILES	CCC(C(=O)O[C@@H]1C(C(=O)[C@@H]([C@H](C1(C)C)CC(=O)OC)C)[C@H]([C@@]1(O)C(=O)CC[C@@]2(C1=CC(=O)O[C@H]2c1cocc1)C)OC(=O)C)C
Standard InCHI	InChI=1S/C34H44O12/c1-9-17(2)31(40)46-29-26(27(39)18(3)21(32(29,5)6)14-24(37)42-8)30(44-19(4)35)34(41)22-15-25(38)45-28(20-11-13-43-16-20)33(22,7)12-10-23(34)36/h11,13,15-18,21,26,28-30,41H,9-10,12,14H2,1-8H3/t17?,18-,21-,26?,28+,29-,30-,33-,34+/m1/s1
Standard InCHIKey	WLGITUVANAQCQM-CZXGELTISA-N
Ingredient External Links	PubChem CID: 44421657 ChEMBL ID: CHEMBL389681
Plant-Ingredient Association Reference	PMID: 17323995 Database: NPASS [NPC329938]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Xylocarpus granatum	Xylocarpus	Meliaceae

Ingredient ID: NPC270796
Formula: C22H32O2

Common Name	Doconexent
IUPAC Name	(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
Canonical SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O
Standard InCHI	InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
Standard InCHIKey	MBMBGCFOFBJSGT-KUBAVDMBSA-N
Ingredient External Links	PubChem CID: 445580 ChEMBL ID: CHEMBL367149
Plant-Ingredient Association Reference	Database: UNPD [UNPD193293] Database: NPASS [NPC270796]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Citrus unshiu	Citrus	Rutaceae
Carthamus tinctorius	Carthamus	Asteraceae
Citrus reticulata	Citrus	Rutaceae
Xylocarpus granatum	Xylocarpus	Meliaceae

Ingredient ID: NPC209364
Formula: C28H34O7

Common Name	Gedunin
IUPAC Name	n.a.
Canonical SMILES	CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)O[C@H]([C@@]3(CC2)C)c1ccoc1)C
Standard InCHI	InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17-,18+,20-,21+,22-,25-,26+,27+,28-/m1/s1
Standard InCHIKey	YJXDGWUNRYLINJ-BHAPSIHVSA-N
Ingredient External Links	PubChem CID: 12004512 ZINC ID: ZINC000003978117 ChEMBL ID: CHEMBL465226
Plant-Ingredient Association Reference	PMID: 17450509 Database: NPASS [NPC209364]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Melia azedarach	Melia	Meliaceae
Xylocarpus granatum	Xylocarpus	Meliaceae
Khaya grandifoliola	Khaya	Meliaceae
Azadirachta indica	Azadirachta	Meliaceae
Garcinia multiflora	Garcinia	Clusiaceae

Ingredient ID: NPC207292
Formula: C16H24O2

Common Name	n.a.
IUPAC Name	(6Z,9Z,12Z)-hexadeca-6,9,12,15-tetraenoic acid
Canonical SMILES	C=CC/C=CC/C=CC/C=CCCCCC(=O)O
Standard InCHI	InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2,4-5,7-8,10-11H,1,3,6,9,12-15H2,(H,17,18)/b5-4-,8-7-,11-10-
Standard InCHIKey	OKBAWLHHZWRDBE-YSTUJMKBSA-N
Ingredient External Links	PubChem CID: 11957734
Plant-Ingredient Association Reference	Database: UNPD [UNPD136887] Database: NPASS [NPC207292]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Xylocarpus granatum	Xylocarpus	Meliaceae

Ingredient ID: NPC196864
Formula: C27H34O7

Common Name	Methylangolensate
IUPAC Name	n.a.
Canonical SMILES	COC(=O)C[C@@H]1[C@]2(C)[C@H](CC(=O)C1(C)C)O[C@]13C(=C)[C@@H]2CC[C@@]3(C)[C@@H](OC(=O)C1)c1cocc1
Standard InCHI	InChI=1S/C27H34O7/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-20-12-19(28)24(2,3)18(26(17,20)5)11-21(29)31-6/h8,10,14,17-18,20,23H,1,7,9,11-13H2,2-6H3/t17-,18-,20-,23-,25-,26+,27-/m0/s1
Standard InCHIKey	YNMYHRYTRCKSMI-SQHTYAHXSA-N
Ingredient External Links	PubChem CID: 21596327 ZINC ID: ZINC000003978132 ChEMBL ID: CHEMBL483006
Plant-Ingredient Association Reference	PMID: 19908853 Database: NPASS [NPC196864]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Xylocarpus granatum	Xylocarpus	Meliaceae

Ingredient ID: NPC178932
Formula: C27H34O7

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	COC(=O)C[C@@H]1[C@@]2(C)[C@H]3CC[C@@]4(C(=C3C[C@H](C2=O)[C@H](C1(C)C)O)CC(=O)O[C@H]4c1cocc1)C
Standard InCHI	InChI=1S/C27H34O7/c1-25(2)19(12-20(28)32-5)27(4)17-6-8-26(3)18(15(17)10-16(22(25)30)23(27)31)11-21(29)34-24(26)14-7-9-33-13-14/h7,9,13,16-17,19,22,24,30H,6,8,10-12H2,1-5H3/t16-,17-,19-,22+,24-,26+,27+/m0/s1
Standard InCHIKey	WAIKPAHSFOBDTD-OLJNMEOCSA-N
Ingredient External Links	PubChem CID: 23258999
Plant-Ingredient Association Reference	PMID: 19908853 Database: NPASS [NPC178932]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Xylocarpus granatum	Xylocarpus	Meliaceae
Chisocheton ceramicus	Chisocheton	Meliaceae
Xylocarpus moluccensis	Xylocarpus	Meliaceae

Ingredient ID: NPC173544
Formula: C32H38O10

Common Name	Granaxylocarpin B
IUPAC Name	[(R)-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]-[(4R,5R)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohexen-1-yl]methyl] (E)-2-methylbut-2-enoate
Canonical SMILES	C/C=C(/C(=O)O[C@@H]([C@@]1(O)C(=O)CC[C@@]2(C1=CC(=O)O[C@H]2c1cocc1)C)C1=CC(C)(C)[C@@H]([C@H](C1=O)C)CC(=O)OC)C
Standard InCHI	InChI=1S/C32H38O10/c1-8-17(2)29(37)42-28(20-15-30(4,5)21(13-24(34)39-7)18(3)26(20)36)32(38)22-14-25(35)41-27(19-10-12-40-16-19)31(22,6)11-9-23(32)33/h8,10,12,14-16,18,21,27-28,38H,9,11,13H2,1-7H3/b17-8+/t18-,21-,27+,28-,31-,32+/m1/s1
Standard InCHIKey	ZBJPDPDKXYNWFV-PQAYMIJJSA-N
Ingredient External Links	PubChem CID: 16216542 ChEMBL ID: CHEMBL390119
Plant-Ingredient Association Reference	PMID: 17323995 Database: NPASS [NPC173544]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Xylocarpus granatum	Xylocarpus	Meliaceae

Ingredient ID: NPC16163
Formula: C32H48O6

Common Name	n.a.
IUPAC Name	[(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
Canonical SMILES	CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)CC3)[C@H]1CO[C@H](C1)[C@H](C(O)(C)C)O)(C)C=CC(=O)C2(C)C
Standard InCHI	InChI=1S/C32H48O6/c1-18(33)38-26-16-24-28(2,3)25(34)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,26)8)19-15-21(37-17-19)27(35)29(4,5)36/h10,12,14,19-21,23-24,26-27,35-36H,9,11,13,15-17H2,1-8H3/t19-,20+,21-,23-,24+,26-,27-,30+,31-,32+/m1/s1
Standard InCHIKey	GYXZUMLIUNJOEV-QSKPJDOHSA-N
Ingredient External Links	PubChem CID: 44614138
Plant-Ingredient Association Reference	PMID: 19908853

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Xylocarpus granatum	Xylocarpus	Meliaceae

Ingredient ID: NPC142113
Formula: C27H32O7

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	COC(=O)C[C@H]1C(C)(C)C(=O)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3(C(=C1C2)CC(=O)O[C@H]3c1ccoc1)C
Standard InCHI	InChI=1S/C27H32O7/c1-25(2)19(12-20(28)32-5)27(4)17-6-8-26(3)18(15(17)10-16(22(25)30)23(27)31)11-21(29)34-24(26)14-7-9-33-13-14/h7,9,13,16-17,19,24H,6,8,10-12H2,1-5H3/t16-,17-,19-,24-,26+,27+/m0/s1
Standard InCHIKey	DNFJSIPZGYBGON-JCLAUGGVSA-N
Ingredient External Links	PubChem CID: 21596309
Plant-Ingredient Association Reference	PMID: 19908853 Database: NPASS [NPC142113]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Xylocarpus granatum	Xylocarpus	Meliaceae
Xylocarpus moluccensis	Xylocarpus	Meliaceae

Properties

Ingredient ID	Formulae	Name	MW	AlogP	MlogP	XlogP	# HBA	# HBD	PSA	# Rotatable Bond	# Ring	# Heacy Atom	Lipinski RO5 Violation
NPC142113	C27H32O7		468.2148034	1.0255	3.66	0.503	6	0	99.88	9	5	34	0
NPC16163	C32H48O6	[(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate	528.3450893	1.6883	4.32	4.16	6	2	93.06	5	5	38	0
NPC173544	C32H38O10	Granaxylocarpin B	582.25	1.6716	3.88	2.419	9	1	146.41	17	4	42	0
NPC178932	C27H34O7		470.2304534	0.7786	3.66	1	6	1	103.04	10	5	34	0
NPC196864	C27H34O7	Methylangolensate	470.23	1.0935	3.66	1.971	6	0	92.04	9	5	34	0
NPC207292	C16H24O2		248.17763	1.7727	3	6.223	2	1	37.3	12	0	18	2
NPC209364	C28H34O7	Gedunin	482.23	1.1166	3.77	3.636	6	0	95.34	9	6	35	0
NPC270796	C22H32O2	Doconexent	328.24	2.9327	3.66	8.833	2	1	37.3	16	0	24	2
NPC329938	C34H44O12	Granaxylocarpin A	644.28	-0.1725	3.88	1.877	11	1	172.71	21	4	46	2
NPC469485	C30H36O10	Xylogranatin C	556.23	0.5834	3.66	1.78	9	1	146.41	16	4	40	0
NPC5079	C26H32O6	Deacetylgedunin	440.22	0.7375	3.66	2.896	5	1	89.27	7	6	32	0
NPC5284	C32H48O6	Protoxylocarpin G	528.35	1.6883	4.32	4.16	6	2	93.06	15	5	38	0
NPC60973	C26H30O6	Deacetoxy-7-Oxogedunin	438.2	0.7636	3.66	2.289	5	0	86.11	6	6	32	0
NPC77272	C20H38O2	(Z)-icos-11-enoic acid	310.2871805	-2.9187	3.44	9.33	2	1	37.3	17	0	22	2

Download Data

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