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: NPC6633
Formula: C18H14O5

Common Name	n.a.
IUPAC Name	5,10-dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
Canonical SMILES	Oc1c2C=CC(Oc2cc2c1c(=O)c1c(o2)c(O)ccc1)(C)C
Standard InCHI	InChI=1S/C18H14O5/c1-18(2)7-6-9-12(23-18)8-13-14(15(9)20)16(21)10-4-3-5-11(19)17(10)22-13/h3-8,19-20H,1-2H3
Standard InCHIKey	NHNIESSJWQBRJW-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 5281629 ZINC ID: ZINC000005762059
Plant-Ingredient Association Reference	Database: UNPD [] Database: NPASS [NPC6633]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Strychnos decussata	Strychnos	Loganiaceae
Eugenia myrcianthes	Eugenia	Myrtaceae
Jacobaea persoonii	Jacobaea	Asteraceae
Crocus sieberi	Crocus	Iridaceae
Montanoa karwinskii	Montanoa	Asteraceae
Salix matsudana	Salix	Salicaceae
Maclura cochinchinensis	Maclura	Moraceae
Verbena bonariensis	Verbena	Verbenaceae
Rosa roxburghii	Rosa	Rosaceae
Euphorbia micractina	Euphorbia	Euphorbiaceae
Gynochthodes officinalis	Gynochthodes	Rubiaceae
Calophyllum inophyllum	Calophyllum	Calophyllaceae

Ingredient ID: NPC299547
Formula: C30H48O6

Common Name	n.a.
IUPAC Name	(1R,2R,4aS,6aR,6aR,6bR,7S,10S,11R,12aS,14bR)-1,7,10,11-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Canonical SMILES	O[C@@H]1C[C@@]2(C)C(C([C@@H]1O)(C)C)C[C@@H]([C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C)O
Standard InCHI	InChI=1S/C30H48O6/c1-16-10-11-30(24(34)35)13-12-27(5)17(22(30)29(16,7)36)8-9-19-26(4)15-18(31)23(33)25(2,3)20(26)14-21(32)28(19,27)6/h8,16,18-23,31-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18-,19-,20?,21+,22+,23-,26-,27-,28+,29-,30+/m1/s1
Standard InCHIKey	OTMKLLGULDKXFS-DSZNRGTLSA-N
Ingredient External Links	PubChem CID: 176091
Plant-Ingredient Association Reference	Database: TCMID [18955]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Rosa roxburghii	Rosa	Rosaceae

Ingredient ID: NPC282307
Formula: C25H24O6

Common Name	Pomiferin
IUPAC Name	3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
Canonical SMILES	CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(co2)c1ccc(c(c1)O)O)C
Standard InCHI	InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3
Standard InCHIKey	GHCZYXUOYFOXIP-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 4871 ZINC ID: ZINC000000899897 ChEMBL ID: CHEMBL393136
Plant-Ingredient Association Reference	Database: UNPD [] Database: NPASS [NPC282307]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Rosa roxburghii	Rosa	Rosaceae
Euphorbia micractina	Euphorbia	Euphorbiaceae
Flemingia philippinensis	Flemingia	Fabaceae

Ingredient ID: NPC237224
Formula: C41H28O26

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	O=C(c1cc(O)c(c(c1)O)O)OC1COC(=O)c2cc(O)c(c(c2c2c(C(=O)OC1C1OC(=O)c3cc(O)c(c(c3c3c4C(=O)OC1C(O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O
Standard InCHI	InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2
Standard InCHIKey	MMQXBTULXAEKQE-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 157395
Plant-Ingredient Association Reference	Database: TCMID [20241]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Castanea mollissima	Castanea	Fagaceae
Punica granatum	Punica	Lythraceae
Rosa roxburghii	Rosa	Rosaceae
Terminalia chebula	Terminalia	Combretaceae

Ingredient ID: NPC235448
Formula: C23H24O6

Common Name	n.a.
IUPAC Name	1,3,5,6-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)xanthen-9-one
Canonical SMILES	C=CC(c1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)c(cc1CC=C(C)C)O)(C)C
Standard InCHI	InChI=1S/C23H24O6/c1-6-23(4,5)18-13(24)10-15-17(21(18)28)20(27)16-12(8-7-11(2)3)9-14(25)19(26)22(16)29-15/h6-7,9-10,24-26,28H,1,8H2,2-5H3
Standard InCHIKey	IXUNODGMZUQIQP-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 12305823 ZINC ID: ZINC000013312346
Plant-Ingredient Association Reference	Database: UNPD [] Database: NPASS [NPC235448]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Maclura cochinchinensis	Maclura	Moraceae
Rosa roxburghii	Rosa	Rosaceae
Euphorbia micractina	Euphorbia	Euphorbiaceae

Ingredient ID: NPC234452
Formula: C21H20O11

Common Name	n.a.
IUPAC Name	3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Canonical SMILES	OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI	InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21+/m1/s1
Standard InCHIKey	YPWHZCPMOQGCDQ-WNZLTNKYSA-N
Ingredient External Links	PubChem CID: 25203835 ZINC ID: ZINC000031155609
Plant-Ingredient Association Reference	Database: UNPD []

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Rosa roxburghii	Rosa	Rosaceae
Euphorbia micractina	Euphorbia	Euphorbiaceae
Urena lobata	Urena	Malvaceae

Ingredient ID: NPC201731
Formula: C25H24O5

Common Name	Osajin
IUPAC Name	5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
Canonical SMILES	CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C
Standard InCHI	InChI=1S/C25H24O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-13,26-27H,10H2,1-4H3
Standard InCHIKey	DCTLJGWMHPGCOS-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 95168 ZINC ID: ZINC000000538127 ChEMBL ID: CHEMBL238188
Plant-Ingredient Association Reference	Database: UNPD [] Database: NPASS [NPC201731]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Rosa roxburghii	Rosa	Rosaceae
Euphorbia micractina	Euphorbia	Euphorbiaceae
Derris scandens	Derris	Fabaceae
Flemingia philippinensis	Flemingia	Fabaceae

Ingredient ID: NPC189663
Formula: C20H28O6

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@]1(O)OC[C@@]23[C@@H](O)CCC([C@H]2[C@@H]1O)(C)C
Standard InCHI	InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1
Standard InCHIKey	SDHTXBWLVGWJFT-XKCURVIJSA-N
Ingredient External Links	PubChem CID: 5321010 ZINC ID: ZINC000012661785 ChEMBL ID: CHEMBL1164920
Plant-Ingredient Association Reference	Database: NPASS [NPC189663]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Rosa roxburghii	Rosa	Rosaceae
Rubia cordifolia	Rubia	Rubiaceae
Isodon rubescens	Isodon	Lamiaceae

Ingredient ID: NPC188433
Formula: C23H22O6

Common Name	Macluraxanthone
IUPAC Name	5,9,10-trihydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one
Canonical SMILES	C=CC(c1c2OC(C)(C)C=Cc2c(c2c1oc1c(O)c(O)ccc1c2=O)O)(C)C
Standard InCHI	InChI=1S/C23H22O6/c1-6-22(2,3)15-19-12(9-10-23(4,5)29-19)17(26)14-16(25)11-7-8-13(24)18(27)20(11)28-21(14)15/h6-10,24,26-27H,1H2,2-5H3
Standard InCHIKey	XRVLGJCHUWXTDX-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 5281646 ZINC ID: ZINC000005447704 ChEMBL ID: CHEMBL478960
Plant-Ingredient Association Reference	Database: UNPD [] Database: NPASS [NPC188433]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Nicotiana sylvestris	Nicotiana	Solanaceae
Dolomiaea souliei	Dolomiaea	Asteraceae
Eucalyptus camaldulensis	Eucalyptus	Myrtaceae
Albizia julibrissin	Albizia	Fabaceae
Ilex cornuta	Ilex	Aquifoliaceae
Maclura cochinchinensis	Maclura	Moraceae
Rosa roxburghii	Rosa	Rosaceae
Cratoxylum cochinchinense	Cratoxylum	Hypericaceae
Senecio vellereus	Senecio	Asteraceae
Euphorbia micractina	Euphorbia	Euphorbiaceae
Serpocaulon triseriale	Serpocaulon	Polypodiaceae
Calophyllum inophyllum	Calophyllum	Calophyllaceae
Cudrania tricuspidata	Maclura	Moraceae
Lonicera hypoleuca	Lonicera	Caprifoliaceae
Halimodendron halodendron	Halimodendron	Fabaceae
Garcinia mangostana	Garcinia	Clusiaceae
Aster bellidiastrum	Aster	Asteraceae
Wibelia divaricata	Wibelia	Davalliaceae

Ingredient ID: NPC1682
Formula: C31H46O2

Common Name	2-Methyl-3-[(E)-3,7,11,15-Tetramethylhexadec-2-Enyl]Naphthalene-1,4-Dione
IUPAC Name	2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
Canonical SMILES	CC(CCCC(CCCC(C)C)C)CCC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C
Standard InCHI	InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+
Standard InCHIKey	MBWXNTAXLNYFJB-LKUDQCMESA-N
Ingredient External Links	PubChem CID: 5280483 ChEMBL ID: CHEMBL520156
Plant-Ingredient Association Reference	Database: NPASS [NPC1682]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Changium smyrnioides	Changium	Apiaceae
Nitraria tangutorum	Nitraria	Nitrariaceae
Zea mays	Zea	Poaceae
Prunella vulgaris	Prunella	Lamiaceae
Alhagi maurorum	Alhagi	Fabaceae
Rosa roxburghii	Rosa	Rosaceae
Cannabis sativa	Cannabis	Cannabaceae
Camellia sinensis	Camellia	Theaceae

Ingredient ID: NPC137324
Formula: C50H44O10

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(co2)c1ccc2c(c1)Oc1c(O2)ccc(c1)c1coc2c(c1=O)c(O)c(c1c2C=CC(O1)(C)C)CC=C(C)C)C
Standard InCHI	InChI=1S/C50H44O10/c1-25(2)9-13-29-41(51)39-43(53)33(23-55-47(39)31-17-19-49(5,6)59-45(29)31)27-11-15-35-37(21-27)58-38-22-28(12-16-36(38)57-35)34-24-56-48-32-18-20-50(7,8)60-46(32)30(14-10-26(3)4)42(52)40(48)44(34)54/h9-12,15-24,51-52H,13-14H2,1-8H3
Standard InCHIKey	TVGXKIINWDVATK-UHFFFAOYSA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD77505]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Rosa roxburghii	Rosa	Rosaceae
Euphorbia micractina	Euphorbia	Euphorbiaceae

Ingredient ID: NPC129614
Formula: C18H14O5

Common Name	n.a.
IUPAC Name	5,11-dihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one
Canonical SMILES	Oc1cc2oc3cccc(c3c(=O)c2c2c1OC(C)(C)C=C2)O
Standard InCHI	InChI=1S/C18H14O5/c1-18(2)7-6-9-14-13(8-11(20)17(9)23-18)22-12-5-3-4-10(19)15(12)16(14)21/h3-8,19-20H,1-2H3
Standard InCHIKey	XLFLUEOTDUTLCF-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 12444404 ZINC ID: ZINC000014768743
Plant-Ingredient Association Reference	Database: UNPD []

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Rosa roxburghii	Rosa	Rosaceae
Euphorbia micractina	Euphorbia	Euphorbiaceae

Ingredient ID: NPC108831
Formula: C21H20O10

Common Name	n.a.
IUPAC Name	3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Canonical SMILES	O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O
Standard InCHI	InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1
Standard InCHIKey	HQNOUCSPWAGQND-GKLNBGJFSA-N
Ingredient External Links	PubChem CID: 25079965 ZINC ID: ZINC000059589077
Plant-Ingredient Association Reference	Database: UNPD [] Database: NPASS [NPC108831]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Verbascum fruticulosum	Verbascum	Scrophulariaceae
Ephedra sinica	Ephedra	Ephedraceae
Rhodiola crenulata	Rhodiola	Crassulaceae
Rosa roxburghii	Rosa	Rosaceae
Euphorbia micractina	Euphorbia	Euphorbiaceae
Ginkgo biloba	Ginkgo	Ginkgoaceae
Neonotonia wightii	Neonotonia	Fabaceae
Meconopsis punicea	Meconopsis	Papaveraceae
Euonymus alatus	Euonymus	Celastraceae
Papaver bracteatum	Papaver	Papaveraceae
Urena lobata	Urena	Malvaceae
Laurus nobilis	Laurus	Lauraceae
Heliotropium bovei	Heliotropium	Heliotropiaceae
Phaseolus vulgaris	Phaseolus	Fabaceae
Celastrus orbiculatus	Celastrus	Celastraceae
Embelia barbeyana	Embelia	Primulaceae
Cytisus caramanicus	Cytisus	Fabaceae

Ingredient ID: NPC101957
Formula: C18H14O5

Common Name	5,8-Dihydroxy-2,2-Dimethylpyrano[3,2-B]Xanthen-6-One
IUPAC Name	5,8-dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
Canonical SMILES	Oc1ccc2c(c1)c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C
Standard InCHI	InChI=1S/C18H14O5/c1-18(2)6-5-10-13(23-18)8-14-15(16(10)20)17(21)11-7-9(19)3-4-12(11)22-14/h3-8,19-20H,1-2H3
Standard InCHIKey	AQJGDWRSGSISRW-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 6064803 ChEMBL ID: CHEMBL3314602
Plant-Ingredient Association Reference	Database: UNPD [UNPD104537] Database: NPASS [NPC101957]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Rosa roxburghii	Rosa	Rosaceae
Euphorbia micractina	Euphorbia	Euphorbiaceae
garcinia esculenta	Garcinia	Clusiaceae

Properties

Ingredient ID	Formulae	Name	MW	AlogP	MlogP	XlogP	# HBA	# HBD	PSA	# Rotatable Bond	# Ring	# Heacy Atom	Lipinski RO5 Violation
NPC101957	C18H14O5	5,8-Dihydroxy-2,2-Dimethylpyrano[3,2-B]Xanthen-6-One	310.08	-0.4307	2.89	2.014	1	2	75.99	4	4	23	0
NPC108831	C21H20O10		432.1056468	-3.5878	2.67	1.51	10	6	166.14	10	4	31	1
NPC129614	C18H14O5	5,11-dihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one	310.0841235	-0.4307	2.89	2.014	1	2	75.99	0	4	23	0
NPC137324	C50H44O10		804.2934476	3.0082	5.86	8.874	2	2	129.98	6	9	60	1
NPC1682	C31H46O2	2-Methyl-3-[(E)-3,7,11,15-Tetramethylhexadec-2-Enyl]Naphthalene-1,4-Dione	450.35	2.7425	4.65	12.011	2	0	34.14	20	2	33	2
NPC188433	C23H22O6	Macluraxanthone	394.14	0.7307	3.33	3.28	1	3	96.22	9	4	29	0
NPC189663	C20H28O6		364.19	-1.9745	3	0.248	6	4	107.22	6	3	26	0
NPC201731	C25H24O5	Osajin	404.16	1.1979	3.66	4.382	1	2	75.99	9	4	30	0
NPC234452	C21H20O11	3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one	448.1005615	-4.0878	2.56	0.807	7	7	186.37	4	4	32	1
NPC235448	C23H24O6		396.1572885	1.24	3.33	3.561	1	4	107.22	12	3	29	0
NPC237224	C41H28O26		936.086881	-8.0607	3.11	-1.934	11	16	455.18	4	7	67	2
NPC282307	C25H24O6	Pomiferin	420.16	0.7376	3.55	3.848	1	3	96.22	10	4	31	0
NPC299547	C30H48O6	(1R,2R,4aS,6aR,6aR,6bR,7S,10S,11R,12aS,14bR)-1,7,10,11-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	504.3450893	0.2489	4.1	3.67	6	5	118.22	1	5	36	0
NPC6633	C18H14O5		310.0841235	-0.4307	2.89	2.014	1	2	75.99	4	4	23	0

Download Data

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