CMAUP Plant Ingredients

29 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: NPC8638
Formula: C33H40O11

Common Name	n.a.
IUPAC Name	methyl 2-[(2R)-2-[(1aR,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-2-acetyloxyacetate
Canonical SMILES	COC(=O)C(C1[C@](C)(C=CC(=O)C1(C)C)C1C(OC(=O)C)C(OC(=O)C)C2([C@]3(C1=C)O[C@@H]3CC2c1cocc1)C)OC(=O)C
Standard InCHI	InChI=1S/C33H40O11/c1-16-24(31(7)12-10-22(37)30(5,6)27(31)26(29(38)39-9)42-18(3)35)25(41-17(2)34)28(43-19(4)36)32(8)21(20-11-13-40-15-20)14-23-33(16,32)44-23/h10-13,15,21,23-28H,1,14H2,2-9H3/t21?,23-,24?,25?,26?,27?,28?,31-,32?,33-/m1/s1
Standard InCHIKey	GOWCMMCJYJFDFC-HNWKPIFUSA-N
Ingredient External Links	PubChem CID: 11972299
Plant-Ingredient Association Reference	Database: TCMID [290]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae

Ingredient ID: NPC6201
Formula: C27H40O5

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C(=O)C[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@@](CO2)(C)O)C)C1)C
Standard InCHI	InChI=1S/C27H40O5/c1-15-22-21(32-27(15)10-9-24(2,30)14-31-27)12-19-18-6-5-16-11-17(28)7-8-25(16,3)23(18)20(29)13-26(19,22)4/h5,15,17-19,21-23,28,30H,6-14H2,1-4H3/t15-,17-,18-,19-,21-,22-,23+,24+,25-,26-,27+/m0/s1
Standard InCHIKey	IBRKXUSSHOIDKZ-WWLFVZJFSA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD61051]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae

Ingredient ID: NPC470420
Formula: C31H38O9

Common Name	Toonaciliatavarin H
IUPAC Name	methyl 2-[(1R,2S)-2-[(1aR,3R,3aR,4R,5S,6R,7aS)-4-acetyl-5-acetyloxy-3a-methyl-7-methylidene-3-(5-oxo-2H-furan-4-yl)-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
Canonical SMILES	COC(=O)C[C@@H]1[C@](C)(C=CC(=O)C1(C)C)[C@H]1[C@H](OC(=O)C)[C@H](C(=O)C)[C@@]2([C@]3(C1=C)O[C@@H]3C[C@H]2C1=CCOC1=O)C
Standard InCHI	InChI=1S/C31H38O9/c1-15-24(29(6)11-9-21(34)28(4,5)20(29)14-23(35)37-8)26(39-17(3)33)25(16(2)32)30(7)19(13-22-31(15,30)40-22)18-10-12-38-27(18)36/h9-11,19-20,22,24-26H,1,12-14H2,2-8H3/t19-,20-,22+,24+,25-,26-,29-,30+,31+/m0/s1
Standard InCHIKey	NJMQSWDERSCDJA-RHCFEWRHSA-N
Ingredient External Links	PubChem CID: 70690098 ChEMBL ID: CHEMBL2035088
Plant-Ingredient Association Reference	PMID: 22537362 Database: NPASS [NPC470420]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae

Ingredient ID: NPC470419
Formula: C26H30O6

Common Name	Toonaciliatavarin G
IUPAC Name	n.a.
Canonical SMILES	OC1OC(=O)C(=C1)[C@@H]1C[C@@H]2[C@]3([C@@]1(C)CC=C1[C@@]3(C)C(=O)C[C@@H]3[C@]1(C)C=CC(=O)C3(C)C)O2
Standard InCHI	InChI=1S/C26H30O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)8-7-17(22)27)6-9-24(4)14(11-19-26(24,25)32-19)13-10-20(29)31-21(13)30/h6-8,10,14,16,19-20,29H,9,11-12H2,1-5H3/t14-,16-,19+,20?,23+,24-,25-,26+/m0/s1
Standard InCHIKey	GSUXKPGCHBNUHU-OYQHXKRISA-N
Ingredient External Links	PubChem CID: 57409856 ChEMBL ID: CHEMBL2035087
Plant-Ingredient Association Reference	PMID: 22537362 Database: NPASS [NPC470419]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae

Ingredient ID: NPC470418
Formula: C26H30O6

Common Name	Toonaciliatavarin F
IUPAC Name	n.a.
Canonical SMILES	O=C1OC(C(=C1)[C@@H]1C[C@@H]2[C@]3([C@@]1(C)CC=C1[C@@]3(C)C(=O)C[C@@H]3[C@]1(C)C=CC(=O)C3(C)C)O2)O
Standard InCHI	InChI=1S/C26H30O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)8-7-17(22)27)6-9-24(4)14(11-19-26(24,25)32-19)13-10-20(29)31-21(13)30/h6-8,10,14,16,19,21,30H,9,11-12H2,1-5H3/t14-,16-,19+,21?,23+,24-,25-,26+/m0/s1
Standard InCHIKey	SDYQIAAYGZKFQX-HOEPTORSSA-N
Ingredient External Links	PubChem CID: 57409855 ChEMBL ID: CHEMBL2035086
Plant-Ingredient Association Reference	PMID: 22537362 Database: NPASS [NPC470418]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae

Ingredient ID: NPC470417
Formula: C31H52O4

Common Name	Toonaciliatavarin E
IUPAC Name	(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,3R,4R,5S)-3,4,6-trihydroxy-5,6-dimethylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Canonical SMILES	O[C@H]([C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)[C@@H]([C@@H](C(O)(C)C)C)O
Standard InCHI	InChI=1S/C31H52O4/c1-18(25(33)26(34)19(2)28(5,6)35)20-12-16-31(9)22-10-11-23-27(3,4)24(32)14-15-29(23,7)21(22)13-17-30(20,31)8/h10,18-21,23,25-26,33-35H,11-17H2,1-9H3/t18-,19+,20+,21+,23+,25-,26-,29-,30+,31-/m1/s1
Standard InCHIKey	JPEPAMACPMHGCE-ZKEHMZMFSA-N
Ingredient External Links	PubChem CID: 70696412 ChEMBL ID: CHEMBL2035085
Plant-Ingredient Association Reference	PMID: 22537362 Database: NPASS [NPC470417]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae

Ingredient ID: NPC41405
Formula: C32H48O7

Common Name	Toonaciliatavarin B
IUPAC Name	[(5R,7R,8R,9R,10S,11R,13S,17S)-11-hydroxy-17-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-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)C[C@H]3O)[C@H]1CO[C@H]([C@@H](C1)O)C(O)(C)C)(C)C=CC(=O)C2(C)C
Standard InCHI	InChI=1S/C32H48O7/c1-17(33)39-25-14-23-28(2,3)24(36)11-12-30(23,6)26-21(35)15-31(7)19(9-10-22(31)32(25,26)8)18-13-20(34)27(38-16-18)29(4,5)37/h10-12,18-21,23,25-27,34-35,37H,9,13-16H2,1-8H3/t18-,19+,20-,21-,23+,25-,26-,27-,30+,31+,32-/m1/s1
Standard InCHIKey	SYXDKQWRJLIHHO-QGJRNOJXSA-N
Ingredient External Links	PubChem CID: 57409758 ChEMBL ID: CHEMBL2035082
Plant-Ingredient Association Reference	PMID: 22537362 Database: NPASS [NPC41405]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae

Ingredient ID: NPC3755
Formula: C27H38O5

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@@H]1C(=O)CC3=C[C@H](CC[C@@]3([C@H]1C(=O)C2)C)O)C
Standard InCHI	InChI=1S/C27H38O5/c1-14-5-8-27(31-13-14)15(2)23-21(32-27)11-18-22-19(29)10-16-9-17(28)6-7-25(16,3)24(22)20(30)12-26(18,23)4/h9,14-15,17-18,21-24,28H,5-8,10-13H2,1-4H3/t14-,15+,17+,18-,21+,22-,23+,24+,25+,26+,27-/m1/s1
Standard InCHIKey	RUECAJXBSBNJPB-ZUDLGZIGSA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD162209]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae

Ingredient ID: NPC304103
Formula: C27H40O5

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C(=O)C[C@]2([C@H]3C[C@@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@](CO2)(C)O)C)C1)C
Standard InCHI	InChI=1S/C27H40O5/c1-15-22-21(32-27(15)10-9-24(2,30)14-31-27)12-19-18-6-5-16-11-17(28)7-8-25(16,3)23(18)20(29)13-26(19,22)4/h5,15,17-19,21-23,28,30H,6-14H2,1-4H3/t15-,17-,18-,19-,21+,22-,23+,24-,25-,26-,27+/m0/s1
Standard InCHIKey	IBRKXUSSHOIDKZ-RCYVGORVSA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD50412]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae

Ingredient ID: NPC293704
Formula: C27H40O4

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1C(=O)C=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C
Standard InCHI	InChI=1S/C27H40O4/c1-15-5-10-27(30-14-15)16(2)24-22(31-27)13-20-23-19(7-9-26(20,24)4)25(3)8-6-18(28)11-17(25)12-21(23)29/h12,15-16,18-20,22-24,28H,5-11,13-14H2,1-4H3/t15-,16+,18+,19+,20+,22+,23-,24+,25+,26+,27-/m1/s1
Standard InCHIKey	FYASCXLQDJNFAF-VHAOTLFYSA-N
Ingredient External Links	PubChem CID: 81689782
Plant-Ingredient Association Reference	Database: UNPD [UNPD115389]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae

Ingredient ID: NPC284326
Formula: C27H40O5

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	OC[C@]1(C)CC[C@@]2(O1)O[C@@H]1[C@@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1C(=O)C2)(C)CC[C@H](C3)O)C
Standard InCHI	InChI=1S/C27H40O5/c1-15-22-21(31-27(15)10-9-24(2,14-28)32-27)12-19-18-6-5-16-11-17(29)7-8-25(16,3)23(18)20(30)13-26(19,22)4/h5,15,17-19,21-23,28-29H,6-14H2,1-4H3/t15-,17+,18-,19-,21-,22+,23+,24-,25-,26-,27-/m0/s1
Standard InCHIKey	OTVKODSLMTVIMI-NNILSVHASA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD30863]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae

Ingredient ID: NPC281372
Formula: C27H40O4

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CCC3=C[C@H](CC[C@@]3([C@H]1C(=O)C2)C)O)C
Standard InCHI	InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)23-22(31-27)12-20-19-6-5-17-11-18(28)8-9-25(17,3)24(19)21(29)13-26(20,23)4/h11,15-16,18-20,22-24,28H,5-10,12-14H2,1-4H3/t15-,16+,18+,19+,20+,22-,23+,24-,25+,26+,27-/m1/s1
Standard InCHIKey	ZNXIWKKCMFJMCG-OPIDHOBKSA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD111377]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae

Ingredient ID: NPC269823
Formula: C20H34O

Common Name	Geranylgeraniol
IUPAC Name	(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol
Canonical SMILES	OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C
Standard InCHI	InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11+,19-13+,20-15+
Standard InCHIKey	OJISWRZIEWCUBN-QIRCYJPOSA-N
Ingredient External Links	PubChem CID: 5281365 ZINC ID: ZINC000001531391 ChEMBL ID: CHEMBL478589
Plant-Ingredient Association Reference	Database: NPASS [NPC269823]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae
Linum usitatissimum	Linum	Linaceae

Ingredient ID: NPC269275
Formula: C30H38O11

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	CC(=O)O[C@H]1C(=O)[C@@H]2[C@@]34COC([C@]([C@@H]4C[C@H]([C@]2([C@@]24[C@]1(C)[C@@H](C[C@H]4O2)c1ccoc1)C)O)(C(C[C@@H]3O)OC(=O)C)C)O
Standard InCHI	InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20?,21+,23-,24-,25?,26+,27+,28+,29+,30+/m0/s1
Standard InCHIKey	NAHTXVIXCMUDLF-NBMWPCEXSA-N
Ingredient External Links	PubChem CID: 45358155
Plant-Ingredient Association Reference	Database: TCMID [21432]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Toona ciliata	Toona	Meliaceae
Melia azedarach	Melia	Meliaceae
Rubia cordifolia	Rubia	Rubiaceae

Ingredient ID: NPC245020
Formula: C31H38O9

Common Name	n.a.
IUPAC Name	methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
Canonical SMILES	COC(=O)C[C@@H]1[C@](C)(C=CC(=O)C1(C)C)[C@H]1[C@H](OC(=O)C)C(OC(=O)C)[C@@]2([C@]3(C1=C)O[C@@H]3C[C@H]2c1cocc1)C
Standard InCHI	InChI=1S/C31H38O9/c1-16-25(29(6)11-9-22(34)28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-23-31(16,30)40-23/h9-12,15,20-21,23,25-27H,1,13-14H2,2-8H3/t20-,21-,23+,25+,26-,27?,29-,30+,31+/m0/s1
Standard InCHIKey	RRBQYKQIAKFGIS-JKQJKAGTSA-N
Ingredient External Links	PubChem CID: 6326189
Plant-Ingredient Association Reference	Database: TCMID [21430]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Toona ciliata	Toona	Meliaceae
Rhodomyrtus tomentosa	Rhodomyrtus	Myrtaceae
Inula japonica	Inula	Asteraceae

Ingredient ID: NPC239716
Formula: C30H44O6

Common Name	Toonaciliatavarin A
IUPAC Name	(5R,8R,9R,10S,11R,13S,17S)-11-hydroxy-17-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione
Canonical SMILES	O[C@@H]1C[C@@]2(C)[C@@H](CC=C2[C@]2([C@H]1[C@@]1(C)C=CC(=O)C([C@@H]1CC2=O)(C)C)C)[C@H]1CO[C@H]([C@@H](C1)O)C(O)(C)C
Standard InCHI	InChI=1S/C30H44O6/c1-26(2)21-13-23(34)30(7)20-9-8-17(16-12-18(31)25(36-15-16)27(3,4)35)29(20,6)14-19(32)24(30)28(21,5)11-10-22(26)33/h9-11,16-19,21,24-25,31-32,35H,8,12-15H2,1-7H3/t16-,17+,18-,19-,21+,24-,25-,28+,29+,30-/m1/s1
Standard InCHIKey	OVKILCOBTQTDJC-IPDYAFNSSA-N
Ingredient External Links	PubChem CID: 57409757 ChEMBL ID: CHEMBL2035081
Plant-Ingredient Association Reference	PMID: 22537362 Database: NPASS [NPC239716]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae

Ingredient ID: NPC237423
Formula: C27H38O5

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1C(=O)C=C3[C@]([C@H]1C(=O)C2)(C)CC[C@H](C3)O)C
Standard InCHI	InChI=1S/C27H38O5/c1-14-5-8-27(31-13-14)15(2)23-21(32-27)11-18-22-19(29)10-16-9-17(28)6-7-25(16,3)24(22)20(30)12-26(18,23)4/h10,14-15,17-18,21-24,28H,5-9,11-13H2,1-4H3/t14-,15+,17-,18+,21-,22-,23+,24+,25+,26+,27-/m1/s1
Standard InCHIKey	STBAMMXQHOOUEO-VIRYAVFASA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD27547]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae

Ingredient ID: NPC234042
Formula: C32H48O7

Common Name	Toonaciliatavarin C
IUPAC Name	[(5R,7R,8R,9R,10S,11R,13S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-11-hydroxy-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)C[C@H]3O)[C@H]1COC([C@H]([C@@H](C1)O)O)(C)C)(C)C=CC(=O)C2(C)C
Standard InCHI	InChI=1S/C32H48O7/c1-17(33)39-25-14-23-28(2,3)24(36)11-12-30(23,6)26-21(35)15-31(7)19(9-10-22(31)32(25,26)8)18-13-20(34)27(37)29(4,5)38-16-18/h10-12,18-21,23,25-27,34-35,37H,9,13-16H2,1-8H3/t18-,19+,20-,21-,23+,25-,26-,27+,30+,31+,32-/m1/s1
Standard InCHIKey	ODLHWFCGPYVKIR-QXTNUUNFSA-N
Ingredient External Links	PubChem CID: 57409759 ChEMBL ID: CHEMBL2035083
Plant-Ingredient Association Reference	PMID: 22537362 Database: NPASS [NPC234042]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae

Ingredient ID: NPC225227
Formula: C20H34O

Common Name	n.a.
IUPAC Name	(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol
Canonical SMILES	OC/C=C(/CC/C=C(/CC/C=C(CCC=C(C)C)/C)C)C
Standard InCHI	InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11-,19-13+,20-15+
Standard InCHIKey	OJISWRZIEWCUBN-KGODAQDXSA-N
Ingredient External Links	PubChem CID: 11551033
Plant-Ingredient Association Reference	Database: TCMID [8315]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae
Linum usitatissimum	Linum	Linaceae

Ingredient ID: NPC210956
Formula: C27H40O5

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	C[C@@H]1CC[C@@]2(OC1)O[C@@]1([C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@H]1CC=C3[C@]([C@H]1C(=O)C2)(C)CC[C@@H](C3)O)C)O
Standard InCHI	InChI=1S/C27H40O5/c1-15-7-10-27(31-14-15)16(2)23-25(4)13-21(29)22-19(20(25)12-26(23,30)32-27)6-5-17-11-18(28)8-9-24(17,22)3/h5,15-16,18-20,22-23,28,30H,6-14H2,1-4H3/t15-,16+,18+,19-,20-,22-,23-,24+,25+,26+,27-/m1/s1
Standard InCHIKey	MUZWXBZUKVATLJ-UNSSSLRASA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD157682]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae

Ingredient ID: NPC210268
Formula: C30H50O4

Common Name	Toonaciliatavarin D
IUPAC Name	(3S,4R,6S)-6-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethyloxepane-3,4-diol
Canonical SMILES	O[C@@H]1C[C@H](COC([C@H]1O)(C)C)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C
Standard InCHI	InChI=1S/C30H50O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(33)27(3,4)34-17-18/h8,18-20,22-25,31-33H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,24+,25+,28-,29+,30-/m1/s1
Standard InCHIKey	NIFGYDXBCZOSPH-ZXKQILIMSA-N
Ingredient External Links	PubChem CID: 70688076 ChEMBL ID: CHEMBL2035084
Plant-Ingredient Association Reference	PMID: 22537362 Database: NPASS [NPC210268]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae

Ingredient ID: NPC176867
Formula: C27H40O5

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	OC[C@]1(C)CC[C@@]2(O1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@@H]1CC=C3[C@]([C@H]1C(=O)C2)(C)CC[C@@H](C3)O)C
Standard InCHI	InChI=1S/C27H40O5/c1-15-22-21(31-27(15)10-9-24(2,14-28)32-27)12-19-18-6-5-16-11-17(29)7-8-25(16,3)23(18)20(30)13-26(19,22)4/h5,15,17-19,21-23,28-29H,6-14H2,1-4H3/t15-,17-,18-,19+,21-,22-,23+,24-,25-,26-,27-/m0/s1
Standard InCHIKey	OTVKODSLMTVIMI-XPKDROIFSA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD159010]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae

Ingredient ID: NPC166746
Formula: C27H40O5

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	C[C@@H]1CC[C@@]2(OC1)O[C@@]1([C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@@H]1C(=O)C2)(C)CC[C@@H](C3)O)C)O
Standard InCHI	InChI=1S/C27H40O5/c1-15-7-10-27(31-14-15)16(2)23-25(4)13-21(29)22-19(20(25)12-26(23,30)32-27)6-5-17-11-18(28)8-9-24(17,22)3/h5,15-16,18-20,22-23,28,30H,6-14H2,1-4H3/t15-,16+,18+,19+,20+,22+,23-,24+,25+,26+,27-/m1/s1
Standard InCHIKey	MUZWXBZUKVATLJ-VHAOTLFYSA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD196451]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae

Ingredient ID: NPC15858
Formula: C27H38O5

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1C(=O)C=C3[C@]([C@H]1C(=O)C2)(C)CC[C@@H](C3)O)C
Standard InCHI	InChI=1S/C27H38O5/c1-14-5-8-27(31-13-14)15(2)23-21(32-27)11-18-22-19(29)10-16-9-17(28)6-7-25(16,3)24(22)20(30)12-26(18,23)4/h10,14-15,17-18,21-24,28H,5-9,11-13H2,1-4H3/t14-,15-,17-,18-,21-,22+,23-,24-,25-,26-,27+/m0/s1
Standard InCHIKey	STBAMMXQHOOUEO-MCXADFBZSA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD164513]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae

Ingredient ID: NPC146462
Formula: C27H40O4

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	C[C@H]1CC[C@@]2(OC1)O[C@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@@H]1C(=O)CC3=C[C@@H](CC[C@@]3([C@@H]1CC2)C)O)C
Standard InCHI	InChI=1S/C27H40O4/c1-15-5-10-27(30-14-15)16(2)24-22(31-27)13-20-23-19(7-9-26(20,24)4)25(3)8-6-18(28)11-17(25)12-21(23)29/h11,15-16,18-20,22-24,28H,5-10,12-14H2,1-4H3/t15-,16-,18+,19+,20+,22+,23+,24-,25-,26-,27+/m0/s1
Standard InCHIKey	DQWPTGWKPLXJKS-FYKRIVIYSA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD97771]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae

Ingredient ID: NPC130329
Formula: C19H24O6

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	[O-]C(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CC[C@@H]([C@]2(C)C(=O)O3)O
Standard InCHI	InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1
Standard InCHIKey	JLJLRLWOEMWYQK-SNTJWBGVSA-M
Ingredient External Links	PubChem CID: 25202506
Plant-Ingredient Association Reference	Database: TCMID [8370]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae
Linum usitatissimum	Linum	Linaceae

Ingredient ID: NPC113157
Formula: C27H40O5

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	OC[C@]1(C)CC[C@@]2(O1)O[C@H]1[C@@H]([C@@H]2C)[C@@]2([C@H](C1)[C@@H]1CC=C3[C@]([C@H]1C(=O)C2)(C)CC[C@@H](C3)O)C
Standard InCHI	InChI=1S/C27H40O5/c1-15-22-21(31-27(15)10-9-24(2,14-28)32-27)12-19-18-6-5-16-11-17(29)7-8-25(16,3)23(18)20(30)13-26(19,22)4/h5,15,17-19,21-23,28-29H,6-14H2,1-4H3/t15-,17-,18-,19+,21+,22+,23+,24-,25-,26-,27-/m0/s1
Standard InCHIKey	OTVKODSLMTVIMI-YYOGYJHTSA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD81692]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae

Ingredient ID: NPC102117
Formula: C27H40O5

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	OC[C@H](CCC(=O)[C@@H]([C@@H]1C(=O)C[C@@H]2[C@@]1(C)CC(=O)[C@@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C
Standard InCHI	InChI=1S/C27H40O5/c1-15(14-28)5-8-21(30)16(2)24-22(31)12-20-19-7-6-17-11-18(29)9-10-26(17,3)25(19)23(32)13-27(20,24)4/h6,15-16,18-20,24-25,28-29H,5,7-14H2,1-4H3/t15-,16-,18-,19-,20-,24+,25-,26-,27+/m0/s1
Standard InCHIKey	MRGRBSUIYSKSGN-ZTQYRXBVSA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD32115]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Toona ciliata	Toona	Meliaceae

Properties

Ingredient ID	Formulae	Name	MW	AlogP	MlogP	XlogP	# HBA	# HBD	PSA	# Rotatable Bond	# Ring	# Heacy Atom	Lipinski RO5 Violation
NPC102117	C27H40O5		444.2875744	-0.8766	3.88	1.259	5	2	91.67	6	4	32	0
NPC113157	C27H40O5		444.2875744	-0.8194	3.88	2.633	5	2	75.99	1	6	32	0
NPC130329	C19H24O6		347.1494635	-1.1889	2.89	-0.785	6	2	106.89	1	5	25	0
NPC146462	C27H40O4		428.2926598	0.0847	3.99	4.209	4	1	55.76	0	6	31	0
NPC15858	C27H38O5		442.2719243	-0.6518	3.88	2.08	5	1	72.83	0	6	32	0
NPC166746	C27H40O5		444.2875744	-0.7702	3.88	2.965	5	2	75.99	0	6	32	0
NPC176867	C27H40O5		444.2875744	-0.8194	3.88	2.633	5	2	75.99	1	6	32	0
NPC210268	C30H50O4	Toonaciliatavarin D	474.37	1.0487	4.32	7.258	4	3	69.92	11	5	34	1
NPC210956	C27H40O5		444.2875744	-0.7702	3.88	2.965	5	2	75.99	0	6	32	0
NPC225227	C20H34O	(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol	290.2609657	4.8041	3.55	6.168	1	1	20.23	10	0	21	1
NPC234042	C32H48O7	Toonaciliatavarin C	544.34	0.922	4.21	2.715	7	3	113.29	14	5	39	0
NPC237423	C27H38O5		442.2719243	-0.6518	3.88	2.08	5	1	72.83	0	6	32	0
NPC239716	C30H44O6	Toonaciliatavarin A	500.31	0.569	4.1	2.185	6	3	104.06	12	5	36	0
NPC245020	C31H38O9	methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate	554.2515828	0.768	3.88	1.78	9	0	117.73	9	5	40	0
NPC269275	C30H38O11		574.241412	-2.8077	3.55	0.079	11	3	161.35	5	7	41	1
NPC269823	C20H34O	Geranylgeraniol	290.26	4.8041	3.55	6.168	1	1	20.23	16	0	21	1
NPC281372	C27H40O4		428.2926598	-0.1871	3.99	3.809	4	1	55.76	0	6	31	0
NPC284326	C27H40O5		444.2875744	-0.8194	3.88	2.633	5	2	75.99	1	6	32	0
NPC293704	C27H40O4		428.2926598	0.0056	3.99	4.156	4	1	55.76	0	6	31	0
NPC304103	C27H40O5		444.2875744	-0.8194	3.88	2.633	5	2	75.99	0	6	32	0
NPC3755	C27H38O5		442.2719243	-0.5727	3.88	2.133	5	1	72.83	0	6	32	0
NPC41405	C32H48O7	Toonaciliatavarin B	544.34	0.922	4.21	2.715	7	3	113.29	15	5	39	0
NPC470417	C31H52O4	Toonaciliatavarin E	488.39	1.6179	4.43	6.633	4	3	77.76	17	4	35	1
NPC470418	C26H30O6	Toonaciliatavarin F	438.2	1.4432	3.66	1.695	6	1	93.2	7	6	32	0
NPC470419	C26H30O6	Toonaciliatavarin G	438.2	1.5499	3.66	2.025	6	1	93.2	7	6	32	0
NPC470420	C31H38O9	Toonaciliatavarin H	554.25	1.1498	3.88	0.986	9	0	125.57	15	5	40	0
NPC6201	C27H40O5		444.2875744	-0.8194	3.88	2.633	5	2	75.99	0	6	32	0
NPC8638	C33H40O11		612.2570621	0.4949	3.88	1.756	11	0	144.03	11	5	44	2

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