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.

9 Ingredients with Available Activity

Unique ingredients have activity data available.

Ingredient Structrual Cards

Ingredient ID: NPC475815
Formula: C22H28O4

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	COc1cc(ccc1OC)[C@@H]1[C@@H](C)[C@H]([C@@H]1c1ccc(c(c1)OC)OC)C
Standard InCHI	InChI=1S/C22H28O4/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14+,21-,22+
Standard InCHIKey	IOTXFXWARGNLEJ-DQEHQXCCSA-N
Ingredient External Links
Plant-Ingredient Association Reference	PMID: 19138858 Database: NPASS [NPC475815]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Endiandra anthropophagorum	Endiandra	Lauraceae

Ingredient ID: NPC473264
Formula: C22H28O4

Common Name	Di-O-Methylendiandrin A
IUPAC Name	4-[(1R,2R,3S,4S)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene
Canonical SMILES	COc1cc(ccc1OC)[C@@H]1[C@@H](C)[C@@H]([C@H]1c1ccc(c(c1)OC)OC)C
Standard InCHI	InChI=1S/C22H28O4/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22-/m0/s1
Standard InCHIKey	IOTXFXWARGNLEJ-WJWAULOUSA-N
Ingredient External Links	PubChem CID: 16756782 ChEMBL ID: CHEMBL388363
Plant-Ingredient Association Reference	PMID: 17583952 Database: NPASS [NPC473264]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Endiandra anthropophagorum	Endiandra	Lauraceae

Ingredient ID: NPC470887
Formula: C24H28O6

Common Name	Di-O-Acetylendiandrin A
IUPAC Name	[4-[(1R,2R,3S,4S)-2-(4-acetyloxy-3-methoxyphenyl)-3,4-dimethylcyclobutyl]-2-methoxyphenyl] acetate
Canonical SMILES	COc1cc(ccc1OC(=O)C)[C@@H]1[C@@H](C)[C@@H]([C@H]1c1ccc(c(c1)OC)OC(=O)C)C
Standard InCHI	InChI=1S/C24H28O6/c1-13-14(2)24(18-8-10-20(30-16(4)26)22(12-18)28-6)23(13)17-7-9-19(29-15(3)25)21(11-17)27-5/h7-14,23-24H,1-6H3/t13-,14-,23-,24-/m0/s1
Standard InCHIKey	VOWJIFKFNBEVKN-NHCASCSRSA-N
Ingredient External Links	PubChem CID: 16756781 ChEMBL ID: CHEMBL228655
Plant-Ingredient Association Reference	PMID: 17583952 Database: NPASS [NPC470887]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Endiandra anthropophagorum	Endiandra	Lauraceae

Ingredient ID: NPC38996
Formula: C20H24O4

Common Name	Endiandrin B
IUPAC Name	4-[(1R,2S,3R,4S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dimethylcyclobutyl]-2-methoxyphenol
Canonical SMILES	COc1cc(ccc1O)[C@@H]1[C@@H](C)[C@H]([C@@H]1c1ccc(c(c1)OC)O)C
Standard InCHI	InChI=1S/C20H24O4/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12+,19-,20+
Standard InCHIKey	QDBUCXMBHJMGCN-JARDSOJUSA-N
Ingredient External Links	PubChem CID: 25242508 ChEMBL ID: CHEMBL517222
Plant-Ingredient Association Reference	PMID: 19138858 Database: NPASS [NPC38996]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Endiandra anthropophagorum	Endiandra	Lauraceae

Ingredient ID: NPC242885
Formula: C20H26O4

Common Name	(-)-Dihydroguaiareticacid
IUPAC Name	4-[(2R,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
Canonical SMILES	COc1cc(ccc1O)C[C@H]([C@@H](Cc1ccc(c(c1)OC)O)C)C
Standard InCHI	InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14-/m1/s1
Standard InCHIKey	ADFOLUXMYYCTRR-ZIAGYGMSSA-N
Ingredient External Links	PubChem CID: 11602375 ZINC ID: ZINC000001863457 ChEMBL ID: CHEMBL375927
Plant-Ingredient Association Reference	PMID: 17583952 PMID: 19138858 Database: NPASS [NPC242885]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Saururus cernuus	Saururus	Saururaceae
Endiandra anthropophagorum	Endiandra	Lauraceae
Saururus chinensis	Saururus	Saururaceae
Casuarina equisetifolia	Casuarina	Casuarinaceae
Mollugo pentaphylla	Mollugo	Molluginaceae

Ingredient ID: NPC222327
Formula: C6H9NO4

Common Name	(1R,2S)-2-[(S)-Amino(Carboxy)Methyl]Cyclopropane-1-Carboxylic Acid
IUPAC Name	(1R,2S)-2-[(S)-amino(carboxy)methyl]cyclopropane-1-carboxylic acid
Canonical SMILES	N[C@@H]([C@H]1C[C@H]1C(=O)O)C(=O)O
Standard InCHI	InChI=1S/C6H9NO4/c7-4(6(10)11)2-1-3(2)5(8)9/h2-4H,1,7H2,(H,8,9)(H,10,11)/t2-,3+,4-/m0/s1
Standard InCHIKey	GZOVEPYOCJWRFC-NUNKFHFFSA-N
Ingredient External Links	PubChem CID: 5310957 ChEMBL ID: CHEMBL285369
Plant-Ingredient Association Reference	Database: UNPD [UNPD2215] Database: NPASS [NPC222327]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Nicotiana tabacum	Nicotiana	Solanaceae
Endiandra anthropophagorum	Endiandra	Lauraceae

Ingredient ID: NPC188231
Formula: C6H9NO4

Common Name	(1S,2R)-2-[(S)-Amino(Carboxy)Methyl]Cyclopropane-1-Carboxylic Acid
IUPAC Name	(1S,2R)-2-[(S)-amino(carboxy)methyl]cyclopropane-1-carboxylic acid
Canonical SMILES	N[C@@H]([C@@H]1C[C@@H]1C(=O)O)C(=O)O
Standard InCHI	InChI=1S/C6H9NO4/c7-4(6(10)11)2-1-3(2)5(8)9/h2-4H,1,7H2,(H,8,9)(H,10,11)/t2-,3+,4+/m1/s1
Standard InCHIKey	GZOVEPYOCJWRFC-UZBSEBFBSA-N
Ingredient External Links	PubChem CID: 5310958 ChEMBL ID: CHEMBL282842
Plant-Ingredient Association Reference	Database: UNPD [UNPD10571] Database: NPASS [NPC188231]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Nicotiana tabacum	Nicotiana	Solanaceae
Endiandra anthropophagorum	Endiandra	Lauraceae

Ingredient ID: NPC160380
Formula: C20H24O4

Common Name	Endiandrin A
IUPAC Name	4-[(1R,2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dimethylcyclobutyl]-2-methoxyphenol
Canonical SMILES	COc1cc(ccc1O)[C@@H]1[C@@H](C)[C@@H]([C@H]1c1ccc(c(c1)OC)O)C
Standard InCHI	InChI=1S/C20H24O4/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20-/m0/s1
Standard InCHIKey	QDBUCXMBHJMGCN-HIGYNYDNSA-N
Ingredient External Links	PubChem CID: 16756780 ChEMBL ID: CHEMBL228274
Plant-Ingredient Association Reference	PMID: 17583952 PMID: 19138858 Database: NPASS [NPC160380]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Endiandra anthropophagorum	Endiandra	Lauraceae

Ingredient ID: NPC15864
Formula: C6H9NO2

Common Name	(1R,2S,5S)-3-Azabicyclo[3.1.0]Hexane-2-Carboxylic Acid
IUPAC Name	(1R,2S,5S)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
Canonical SMILES	OC(=O)[C@H]1NC[C@@H]2[C@H]1C2
Standard InCHI	InChI=1S/C6H9NO2/c8-6(9)5-4-1-3(4)2-7-5/h3-5,7H,1-2H2,(H,8,9)/t3-,4-,5+/m1/s1
Standard InCHIKey	JBDOTWVUXVXVDR-WDCZJNDASA-N
Ingredient External Links	PubChem CID: 11073435;11869789 ChEMBL ID: CHEMBL1311694
Plant-Ingredient Association Reference	Database: UNPD [UNPD39568] Database: NPASS [NPC15864]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Nicotiana tabacum	Nicotiana	Solanaceae
Endiandra anthropophagorum	Endiandra	Lauraceae

Ingredient ID: NPC128208
Formula: C20H24O5

Common Name	Nectandrin B
IUPAC Name	4-[(2R,3R,4S,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
Canonical SMILES	COc1cc(ccc1O)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc(c(c1)OC)O
Standard InCHI	InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12+,19-,20+
Standard InCHIKey	GMXMKSFJQLFOSO-JARDSOJUSA-N
Ingredient External Links	PubChem CID: 156517 ZINC ID: ZINC000006067050 ChEMBL ID: CHEMBL228326
Plant-Ingredient Association Reference	PMID: 17583952 Database: NPASS [NPC128208]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Hyptis tomentosa	Hyptis	Lamiaceae
Klasea sogdiana	Klasea	Asteraceae
Cephalonoplos segetum	Cephanonoplos	Asteraceae
Endiandra anthropophagorum	Endiandra	Lauraceae
Dryobalanops camphora	Dryobalanops	Dipterocarpaceae
Lophocolea bidentata	Lophocolea	Lophocoleaceae
Lens phaseoloides	Lens	Fabaceae
Ipomoea cristulata	Ipomoea	Convolvulaceae
Lophozonia menziesii	Lophozonia	Nothofagaceae
Myristica fragrans	Myristica	Myristicaceae
Rhodotypos scandens	Rhodotypos	Rosaceae
Pancratium trianthum	Pancratium	Amaryllidaceae
Piper pedicellosum	Piper	Piperaceae
Xanthostemon oppositifolius	Xanthostemon	Myrtaceae
Esenbeckia nesiotica	Esenbeckia	Rutaceae
Asclepias vestita	Asclepias	Apocynaceae
Catalpa bignonioides	Catalpa	Bignoniaceae
Helipterum tenellum	Helipterum	Asteraceae

Properties

Ingredient ID	Formulae	Name	MW	AlogP	MlogP	XlogP	# HBA	# HBD	PSA	# Rotatable Bond	# Ring	# Heacy Atom	Lipinski RO5 Violation
NPC128208	C20H24O5	Nectandrin B	344.16	-1.0123	3.11	2.93	1	2	68.15	10	3	25	0
NPC15864	C6H9NO2	(1R,2S,5S)-3-Azabicyclo[3.1.0]Hexane-2-Carboxylic Acid	127.06	-1.3555	1.79	-0.289	3	2	49.33	2	2	9	0
NPC160380	C20H24O4	Endiandrin A	328.17	-1.0192	3.22	4.776	0	2	58.92	10	3	24	0
NPC188231	C6H9NO4	(1S,2R)-2-[(S)-Amino(Carboxy)Methyl]Cyclopropane-1-Carboxylic Acid	159.05	-1.775	1.57	-3.457	5	3	100.62	6	1	11	0
NPC222327	C6H9NO4	(1R,2S)-2-[(S)-Amino(Carboxy)Methyl]Cyclopropane-1-Carboxylic Acid	159.05	-1.775	1.57	-3.457	5	3	100.62	6	1	11	0
NPC242885	C20H26O4	(-)-Dihydroguaiareticacid	330.18	-0.115	3.22	5.238	0	2	58.92	13	2	24	1
NPC38996	C20H24O4	Endiandrin B	328.17	-1.0192	3.22	4.776	0	2	58.92	10	3	24	0
NPC470887	C24H28O6	Di-O-Acetylendiandrin A	412.19	-0.261	3.44	6.256	2	0	71.06	14	3	30	1
NPC473264	C22H28O4	Di-O-Methylendiandrin A	356.2	-0.2022	3.44	5.814	0	0	36.92	12	3	26	1
NPC475815	C22H28O4		356.2	-0.2022	3.44	5.814	0	0	36.92	12	3	26	1

Download Data

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