CMAUP Plant Ingredients

13 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: NPC475761
Formula: C20H16N2O3

Common Name	6-Hydroxy-6-(2-Oxocyclopentyl)Indolo[2,1-B]Quinazolin-12-One
IUPAC Name	6-hydroxy-6-(2-oxocyclopentyl)indolo[2,1-b]quinazolin-12-one
Canonical SMILES	O=c1c2ccccc2nc2n1c1ccccc1C2(O)C1CCCC1=O
Standard InCHI	InChI=1S/C20H16N2O3/c23-17-11-5-8-14(17)20(25)13-7-2-4-10-16(13)22-18(24)12-6-1-3-9-15(12)21-19(20)22/h1-4,6-7,9-10,14,25H,5,8,11H2
Standard InCHIKey	NRHPRGPVMBPMKF-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 24970647 ChEMBL ID: CHEMBL514757
Plant-Ingredient Association Reference	PMID: 18507473 Database: NPASS [NPC475761]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Phaius mishmensis	Phaius	Orchidaceae

Ingredient ID: NPC475685
Formula: C17H12N2O4

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	COC(=O)C1(O)c2ccccc2N=C2N1c1ccccc1C2=O
Standard InCHI	InChI=1S/C17H12N2O4/c1-23-16(21)17(22)11-7-3-4-8-12(11)18-15-14(20)10-6-2-5-9-13(10)19(15)17/h2-9,22H,1H3
Standard InCHIKey	KBIGHBLKYNEVDZ-UHFFFAOYSA-N
Ingredient External Links
Plant-Ingredient Association Reference	PMID: 18507473 Database: NPASS [NPC475685]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Phaius mishmensis	Phaius	Orchidaceae

Ingredient ID: NPC475607
Formula: C25H28N2O3

Common Name	6-Hydroxy-6-(2-Oxodecyl)Indolo[2,1-B]Quinazolin-12-One
IUPAC Name	6-hydroxy-6-(2-oxodecyl)indolo[2,1-b]quinazolin-12-one
Canonical SMILES	CCCCCCCCC(=O)CC1(O)c2nc3ccccc3c(=O)n2c2c1cccc2
Standard InCHI	InChI=1S/C25H28N2O3/c1-2-3-4-5-6-7-12-18(28)17-25(30)20-14-9-11-16-22(20)27-23(29)19-13-8-10-15-21(19)26-24(25)27/h8-11,13-16,30H,2-7,12,17H2,1H3
Standard InCHIKey	FVKQQBYLKYVOGQ-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 24970646 ChEMBL ID: CHEMBL509181
Plant-Ingredient Association Reference	PMID: 18507473 Database: NPASS [NPC475607]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Phaius mishmensis	Phaius	Orchidaceae

Ingredient ID: NPC475594
Formula: C18H14N2O3

Common Name	Phaitanthrins A
IUPAC Name	6-hydroxy-6-(2-oxopropyl)indolo[2,1-b]quinazolin-12-one
Canonical SMILES	CC(=O)CC1(O)c2nc3ccccc3c(=O)n2c2c1cccc2
Standard InCHI	InChI=1S/C18H14N2O3/c1-11(21)10-18(23)13-7-3-5-9-15(13)20-16(22)12-6-2-4-8-14(12)19-17(18)20/h2-9,23H,10H2,1H3
Standard InCHIKey	CCFVLTFAPUCNHB-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 24970702 ChEMBL ID: CHEMBL508897
Plant-Ingredient Association Reference	PMID: 18507473 Database: NPASS [NPC475594]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Phaius mishmensis	Phaius	Orchidaceae

Ingredient ID: NPC474081
Formula: C20H18N2O3

Common Name	6-Hydroxy-6-(3-Oxopentan-2-Yl)Indolo[2,1-B]Quinazolin-12-One
IUPAC Name	6-hydroxy-6-(3-oxopentan-2-yl)indolo[2,1-b]quinazolin-12-one
Canonical SMILES	CCC(=O)C(C1(O)c2nc3ccccc3c(=O)n2c2c1cccc2)C
Standard InCHI	InChI=1S/C20H18N2O3/c1-3-17(23)12(2)20(25)14-9-5-7-11-16(14)22-18(24)13-8-4-6-10-15(13)21-19(20)22/h4-12,25H,3H2,1-2H3
Standard InCHIKey	KRSSDHONRPUAMT-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 24970701 ChEMBL ID: CHEMBL460270
Plant-Ingredient Association Reference	PMID: 18507473 Database: NPASS [NPC474081]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Phaius mishmensis	Phaius	Orchidaceae

Ingredient ID: NPC474041
Formula: C23H16N2O3

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	O=C(c1ccccc1)CC1(O)c2ccccc2n2c1nc1ccccc1c2=O
Standard InCHI	InChI=1S/C23H16N2O3/c26-20(15-8-2-1-3-9-15)14-23(28)17-11-5-7-13-19(17)25-21(27)16-10-4-6-12-18(16)24-22(23)25/h1-13,28H,14H2
Standard InCHIKey	HWQHXQCQIRAPKU-UHFFFAOYSA-N
Ingredient External Links
Plant-Ingredient Association Reference	PMID: 18507473 Database: NPASS [NPC474041]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Phaius mishmensis	Phaius	Orchidaceae

Ingredient ID: NPC473815
Formula: C18H14N2O4

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	COC(=O)CC1(O)c2nc3ccccc3c(=O)n2c2c1cccc2
Standard InCHI	InChI=1S/C18H14N2O4/c1-24-15(21)10-18(23)12-7-3-5-9-14(12)20-16(22)11-6-2-4-8-13(11)19-17(18)20/h2-9,23H,10H2,1H3
Standard InCHIKey	CGMNLIDQBYRXFP-UHFFFAOYSA-N
Ingredient External Links
Plant-Ingredient Association Reference	PMID: 18507473 Database: NPASS [NPC473815]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Phaius mishmensis	Phaius	Orchidaceae

Ingredient ID: NPC295021
Formula: C23H13N3O2

Common Name	Candidine
IUPAC Name	(6Z)-6-(3-oxo-1H-indol-2-ylidene)indolo[2,1-b]quinazolin-12-one
Canonical SMILES	O=C1c2ccccc2N/C/1=c/1c2nc3ccccc3c(=O)n2c2c1cccc2
Standard InCHI	InChI=1S/C23H13N3O2/c27-21-13-7-1-4-10-16(13)24-20(21)19-15-9-3-6-12-18(15)26-22(19)25-17-11-5-2-8-14(17)23(26)28/h1-12,24H/b20-19-
Standard InCHIKey	DXENDDMPDZMHSQ-VXPUYCOJSA-N
Ingredient External Links	PubChem CID: 5320815 ChEMBL ID: CHEMBL503442
Plant-Ingredient Association Reference	PMID: 18507473 Database: NPASS [NPC295021]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Isatis indigotica	Isatis	Brassicaceae
Phaius mishmensis	Phaius	Orchidaceae
Peucedanum praeruptorum	Peucedanum	Apiaceae
Isatis tinctoria	Isatis	Brassicaceae
Baphicacanthus cusia	Baphicacanthus	Acanthaceae
Persicaria tinctoria	Persicaria	Polygonaceae

Ingredient ID: NPC243850
Formula: C17H12N2O3

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	COC(=O)c1c2[nH]c3ccccc3c(=O)n2c2c1cccc2
Standard InCHI	InChI=1S/C17H12N2O3/c1-22-17(21)14-11-7-3-5-9-13(11)19-15(14)18-12-8-4-2-6-10(12)16(19)20/h2-9,18H,1H3
Standard InCHIKey	SJEKGIWFCNGPHF-UHFFFAOYSA-N
Ingredient External Links
Plant-Ingredient Association Reference	PMID: 18507473 Database: NPASS [NPC243850]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Phaius mishmensis	Phaius	Orchidaceae

Ingredient ID: NPC207554
Formula: C15H8N2O2

Common Name	Tryptanthrin
IUPAC Name	indolo[2,1-b]quinazoline-6,12-dione
Canonical SMILES	O=C1c2nc3ccccc3c(=O)n2c2c1cccc2
Standard InCHI	InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H
Standard InCHIKey	VQQVWGVXDIPORV-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 73549 ZINC ID: ZINC000000033299 ChEMBL ID: CHEMBL306946
Plant-Ingredient Association Reference	PMID: 18507473 Database: NPASS [NPC207554]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Viburnum orientale	Viburnum	Adoxaceae
Remijia bicolorata	Remijia	Rubiaceae
Zea mays	Zea	Poaceae
Cotoneaster simonsii	Cotoneaster	Rosaceae
Nicotiana tabacum	Nicotiana	Solanaceae
Solanum lycopersicum	Solanum	Solanaceae
Hordeum vulgare	Hordeum	Poaceae
Isatis indigotica	Isatis	Brassicaceae
Phaius mishmensis	Phaius	Orchidaceae
Solanum tuberosum	Solanum	Solanaceae
Isatis tinctoria	Isatis	Brassicaceae
Baphicacanthus cusia	Baphicacanthus	Acanthaceae
Persicaria tinctoria	Persicaria	Polygonaceae
Agathosma mundtii	Agathosma	Rutaceae

Ingredient ID: NPC177261
Formula: C17H12N2O3

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	O=C1OC[C@@]23[C@H]1c1ccccc1N3C(=O)c1c(N2)cccc1
Standard InCHI	InChI=1S/C17H12N2O3/c20-15-10-5-1-3-7-12(10)18-17-9-22-16(21)14(17)11-6-2-4-8-13(11)19(15)17/h1-8,14,18H,9H2/t14-,17+/m0/s1
Standard InCHIKey	YVTWVVANWZQLQY-WMLDXEAASA-N
Ingredient External Links
Plant-Ingredient Association Reference	PMID: 18507473 Database: NPASS [NPC177261]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Phaius mishmensis	Phaius	Orchidaceae

Ingredient ID: NPC153175
Formula: C20H28

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	C=C/C(=C/C=CC(=C/C=C/1C(=CCCC1(C)C)C)C)/C
Standard InCHI	InChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8-,16-10+,17-13-,19-14+
Standard InCHIKey	FWNRILWHNGFAIN-RJFLCFCFSA-N
Ingredient External Links
Plant-Ingredient Association Reference	Database: UNPD [UNPD186103]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Phaius mishmensis	Phaius	Orchidaceae

Ingredient ID: NPC150308
Formula: C15H8N2O3

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	Oc1cccc2c1C(=O)c1n2c(=O)c2c(n1)cccc2
Standard InCHI	InChI=1S/C15H8N2O3/c18-11-7-3-6-10-12(11)13(19)14-16-9-5-2-1-4-8(9)15(20)17(10)14/h1-7,18H
Standard InCHIKey	WOQXYBJCORZEEE-UHFFFAOYSA-N
Ingredient External Links
Plant-Ingredient Association Reference	PMID: 18507473 Database: NPASS [NPC150308]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Phaius mishmensis	Phaius	Orchidaceae

Ingredient ID	Formulae	Name	MW	AlogP	MlogP	XlogP	# HBA	# HBD	PSA	# Rotatable Bond	# Ring	# Heacy Atom	Lipinski RO5 Violation
NPC150308	C15H8N2O3		264.05	-1.3242	2.56	2.299	4	1	69.97	1	4	20	0
NPC153175	C20H28		268.2191009	5.4223	3.66	7.759	0	0	0	4	1	20	1
NPC177261	C17H12N2O3		292.08	-1.2594	2.78	3.037	5	1	58.64	0	5	22	0
NPC207554	C15H8N2O2	Tryptanthrin	248.06	-0.8639	2.67	3.473	4	0	49.74	0	4	19	0
NPC243850	C17H12N2O3		292.08	-1.044	2.78	4.185	5	1	60.33	3	4	22	0
NPC295021	C23H13N3O2	Candidine	363.1	-1.4589	3.44	6.186	5	1	61.77	0	6	28	1
NPC473815	C18H14N2O4		322.1	-1.2993	2.78	3.024	6	1	79.2	5	4	24	0
NPC474041	C23H16N2O3		368.12	-1.5743	3.44	5.714	5	1	69.97	4	5	28	1
NPC474081	C20H18N2O3	6-Hydroxy-6-(3-Oxopentan-2-Yl)Indolo[2,1-B]Quinazolin-12-One	334.13	-1.2282	3.11	3.514	5	1	69.97	6	4	25	0
NPC475594	C18H14N2O3	Phaitanthrins A	306.1	-1.5644	2.89	2.968	5	1	69.97	4	4	23	0
NPC475607	C25H28N2O3	6-Hydroxy-6-(2-Oxodecyl)Indolo[2,1-B]Quinazolin-12-One	404.21	-3.2162	3.66	6.635	5	1	69.97	11	4	30	1
NPC475685	C17H12N2O4		308.08	-1.1695	2.67	3.489	6	1	79.2	4	4	23	0
NPC475761	C20H16N2O3	6-Hydroxy-6-(2-Oxocyclopentyl)Indolo[2,1-B]Quinazolin-12-One	332.12	-1.7514	3.11	2.745	5	1	69.97	2	5	25	0

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

13 Known Ingredients in Total

6 Ingredients with Available Activity

Ingredient Structrual Cards

Ingredient ID: NPC475761

Distribution of the ingredient across plants

Ingredient ID: NPC475685

Distribution of the ingredient across plants

Ingredient ID: NPC475607

Distribution of the ingredient across plants

Ingredient ID: NPC475594

Distribution of the ingredient across plants

Ingredient ID: NPC474081

Distribution of the ingredient across plants

Ingredient ID: NPC474041

Distribution of the ingredient across plants

Ingredient ID: NPC473815

Distribution of the ingredient across plants

Ingredient ID: NPC295021

Distribution of the ingredient across plants

Ingredient ID: NPC243850

Distribution of the ingredient across plants

Ingredient ID: NPC207554

Distribution of the ingredient across plants

Ingredient ID: NPC177261

Distribution of the ingredient across plants

Ingredient ID: NPC153175

Distribution of the ingredient across plants

Ingredient ID: NPC150308

Distribution of the ingredient across plants

Properties

Download Data