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.

6 Ingredients with Available Activity

Unique ingredients have activity data available.

Ingredient Structrual Cards

Ingredient ID: NPC73422
Formula: C28H28O8

Common Name	Aglafolin
IUPAC Name	methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
Canonical SMILES	COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OC)O)c(OC)cc(c3)OC
Standard InCHI	InChI=1S/C28H28O8/c1-32-18-12-10-17(11-13-18)28-23(16-8-6-5-7-9-16)22(26(30)35-4)25(29)27(28,31)24-20(34-3)14-19(33-2)15-21(24)36-28/h5-15,22-23,25,29,31H,1-4H3/t22-,23-,25-,27+,28+/m1/s1
Standard InCHIKey	VFTGDXPPYSWBSO-GWNOIRNCSA-N
Ingredient External Links	PubChem CID: 393601 ZINC ID: ZINC000005922875 ChEMBL ID: CHEMBL394528
Plant-Ingredient Association Reference	PMID: 15043407 Database: NPASS [NPC73422]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Pinus yunnanensis	Pinus	Pinaceae
Erophaca baetica subsp. baetica	Erophaca	Fabaceae
Duguetia chrysocarpa	Duguetia	Annonaceae
Senecio asper	Senecio	Asteraceae
Sechium edule	Sechium	Cucurbitaceae
Ammodendron karelinii	Ammodendron	Fabaceae
Citrus japonica	Citrus	Rutaceae
Aglaia odorata	Aglaia	Meliaceae
Aglaia rubiginosa	Aglaia	Meliaceae
Aglaia perviridis	Aglaia	Meliaceae
Aglaia dasyclada	Aglaia	Meliaceae
Pyrola media	Pyrola	Ericaceae
Phaseolus coccineus	Phaseolus	Fabaceae

Ingredient ID: NPC474668
Formula: C28H46O5

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@]([C@H](CC(=C)C(O)(C)C)O)(O)C)C)[C@H]1O)C
Standard InCHI	InChI=1S/C28H46O5/c1-16(25(2,3)32)15-23(30)28(6,33)22-10-9-18-17-7-8-20-24(31)21(29)12-14-26(20,4)19(17)11-13-27(18,22)5/h8,17-19,21-24,29-33H,1,7,9-15H2,2-6H3/t17-,18-,19-,21-,22-,23-,24+,26+,27-,28-/m0/s1
Standard InCHIKey	RDGFOCPOKUUIFP-FLMXEVAOSA-N
Ingredient External Links
Plant-Ingredient Association Reference	PMID: 15043407 Database: NPASS [NPC474668]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Aglaia rubiginosa	Aglaia	Meliaceae

Ingredient ID: NPC474531
Formula: C27H44O3

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	CC(=CC[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CC[C@@H]([C@@H]2O)O)C)O)C
Standard InCHI	InChI=1S/C27H44O3/c1-16(2)6-11-23(28)17(3)19-9-10-20-18-7-8-22-25(30)24(29)13-15-27(22,5)21(18)12-14-26(19,20)4/h6-7,17,19-25,28-30H,8-15H2,1-5H3/t17-,19+,20-,21-,22?,23+,24-,25+,26+,27+/m0/s1
Standard InCHIKey	JGBRCVYPUYKCSI-LCKPLGNHSA-N
Ingredient External Links
Plant-Ingredient Association Reference	PMID: 15043407 Database: NPASS [NPC474531]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Aglaia rubiginosa	Aglaia	Meliaceae

Ingredient ID: NPC329743
Formula: C29H28O9

Common Name	1-O-Acetylmethyl Rocaglate
IUPAC Name	(1R,2R,3S,3aR,8bS)-1-acetyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
Canonical SMILES	COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)O)OC(=O)C)c(OC)cc(c3)OC
Standard InCHI	InChI=1S/C29H28O9/c1-16(30)37-26-23(27(31)32)24(17-8-6-5-7-9-17)29(18-10-12-19(34-2)13-11-18)28(26,33)25-21(36-4)14-20(35-3)15-22(25)38-29/h5-15,23-24,26,33H,1-4H3,(H,31,32)/t23-,24-,26-,28+,29+/m1/s1
Standard InCHIKey	XGFHSPORRWHGPC-IDAMAFBJSA-N
Ingredient External Links	PubChem CID: 44575584 ChEMBL ID: CHEMBL517992
Plant-Ingredient Association Reference	PMID: 15043407 Database: NPASS [NPC329743]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Aglaia rubiginosa	Aglaia	Meliaceae

Ingredient ID: NPC310399
Formula: C27H26O8

Common Name	Rocagloic Acid
IUPAC Name	(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
Canonical SMILES	COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)O)O)c(OC)cc(c3)OC
Standard InCHI	InChI=1S/C27H26O8/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21(25(29)30)24(28)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,21-22,24,28,31H,1-3H3,(H,29,30)/t21-,22-,24-,26+,27+/m1/s1
Standard InCHIKey	HLORMQRMDNZHJH-PXIJUOARSA-N
Ingredient External Links	PubChem CID: 10322821 ChEMBL ID: CHEMBL518601
Plant-Ingredient Association Reference	PMID: 15043407 Database: NPASS [NPC310399]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Erophaca baetica subsp. baetica	Erophaca	Fabaceae
Senecio asper	Senecio	Asteraceae
Aglaia rubiginosa	Aglaia	Meliaceae
Aglaia dasyclada	Aglaia	Meliaceae
Pyrola media	Pyrola	Ericaceae

Ingredient ID: NPC274443
Formula: C15H14O3

Common Name	Lapachol
IUPAC Name	n.a.
Canonical SMILES	CC(=CCC1=C(O)C(=O)c2c(C1=O)cccc2)C
Standard InCHI	InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3
Standard InCHIKey	CIEYTVIYYGTCCI-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: NA ZINC ID: ZINC000003873071 ChEMBL ID: CHEMBL15193
Plant-Ingredient Association Reference	Database: UNPD [] Database: NPASS [NPC274443]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Echinocereus blanckii	Echinocereus	Cactaceae
Rabdosia weisiensis	Isodon	Lamiaceae
Alluaudia ascendens	Alluaudia	Didiereaceae
Physostigma venenosum	Physostigma	Fabaceae
Aglaia rubiginosa	Aglaia	Meliaceae
Centaurea collina	Centaurea	Asteraceae
Achillea serbica	Achillea	Asteraceae
Tabebuia avellanedae	Tabebuia	Bignoniaceae
Euonymus nanus	Euonymus	Celastraceae
Millingtonia hortensis	Millingtonia	Bignoniaceae
Sinapis nigra	Sinapis	Brassicaceae

Ingredient ID: NPC269638
Formula: C30H50O4

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@](C/C=C/C(O)(C)C)(O)C)C)C(=C)C
Standard InCHI	InChI=1S/C30H50O4/c1-20(2)21-12-19-29(7)24(27(21,5)17-14-25(31)32)11-10-22-23(13-18-28(22,29)6)30(8,34)16-9-15-26(3,4)33/h9,15,21-24,33-34H,1,10-14,16-19H2,2-8H3,(H,31,32)/b15-9+/t21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
Standard InCHIKey	IEKMEVXMHYPYPV-DJEZTIHDSA-N
Ingredient External Links
Plant-Ingredient Association Reference	PMID: 15043407 Database: NPASS [NPC269638]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Aglaia rubiginosa	Aglaia	Meliaceae

Ingredient ID: NPC262094
Formula: C18H16O6

Common Name	7-Trimethylkaempferol
IUPAC Name	5-hydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Canonical SMILES	COc1ccc(cc1)c1oc2cc(OC)cc(c2c(=O)c1OC)O
Standard InCHI	InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)17-18(23-3)16(20)15-13(19)8-12(22-2)9-14(15)24-17/h4-9,19H,1-3H3
Standard InCHIKey	WSQWAMGRHJQANC-UHFFFAOYSA-N
Ingredient External Links	PubChem CID: 5468749 ZINC ID: ZINC000005733532 ChEMBL ID: CHEMBL77686
Plant-Ingredient Association Reference	PMID: 15043407 Database: NPASS [NPC262094]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family
Kiggelaria africana	Kiggelaria	Achariaceae
Artemisia apiacea	Artemisia	Asteraceae
Tristania conferta	Tristania	Myrtaceae
Plectranthus myrianthus	Plectranthus	Lamiaceae
Pentaclethra macrophylla	Pentaclethra	Fabaceae
Callicarpa japonica	Callicarpa	Lamiaceae
Avrainvillea longicaulis	Avrainvillea	Udoteaceae
Isoplexis chalcantha	Isoplexis	Plantaginaceae
Veronica polita	Veronica	Plantaginaceae
Sideritis lotsyi	Sideritis	Lamiaceae
Glycosmis macrophylla	Glycosmis	Rutaceae
Colchicum filifolium	Colchicum	Colchicaceae
Stephania zippeliana	Stephania	Menispermaceae
Cynoglossum macrostylum	Cynoglossum	Boraginaceae
Eucalyptus apodophylla	Eucalyptus	Myrtaceae
Hypericum polyanthemum	Hypericum	Hypericaceae
Distephanus angulifolius	Distephanus	Asteraceae
Periploca sepium	Periploca	Apocynaceae
Perymenium jelskii	Perymenium	Asteraceae
Rhamnus formosana	Rhamnus	Rhamnaceae
Campylotropis hirtella	Campylotropis	Fabaceae
Helichrysum cephaloideum	Helichrysum	Asteraceae
Hemionitis japonica	Hemionitis	Pteridaceae
Pulsatilla chinensis	Pulsatilla	Ranunculaceae
Sedum obtuso-lineare	Sedum	Crassulaceae
Houttuynia cordata	Houttuynia	Saururaceae
Trollius chinensis	Trollius	Ranunculaceae
Echinops niveus	Echinops	Asteraceae
Hypericum balearicum	Hypericum	Hypericaceae
Guadua angustifolia	Guadua	Poaceae
Bryum argenteum	Bryum	Bryaceae
Mucuna holtonii	Mucuna	Fabaceae
Quercus marilandica	Quercus	Fagaceae
Euphorbia amygdaloides	Euphorbia	Euphorbiaceae
Entada phaseoloides	Entada	Fabaceae
Hesperis matronalis	Hesperis	Brassicaceae
Centaurea scoparia	Centaurea	Asteraceae
Jatropha macrorhiza	Jatropha	Euphorbiaceae
Jackiella javanica	Jackiella	Jackiellaceae
Senna didymobotrya	Senna	Fabaceae
Corydalis claviculata	Corydalis	Papaveraceae
Rhus vulgaris	Rhus	Anacardiaceae
Cladrastis platycarpa	Cladrastis	Fabaceae
Breonia chinensis	Breonia	Rubiaceae
Eremanthus seidelii	Eremanthus	Asteraceae
Pangium edule	Pangium	Achariaceae
Senecio adenophyllus	Senecio	Asteraceae
Lilium umbellatum	Lilium	Liliaceae
Artemisia rehan	Artemisia	Asteraceae
Elephantopus hirtiflorus	Elephantopus	Asteraceae
Nematolepis phebalioides	Nematolepis	Rutaceae
Solidago flexicaulis	Solidago	Asteraceae
Ligularia cymbulifera	Ligularia	Asteraceae
Coprosma areolata	Coprosma	Rubiaceae
Oreopteris quelpaertensis	Oreopteris	Thelypteridaceae
Viguiera linearis	Viguiera	Asteraceae
Phenax angustifolius	Phenax	Urticaceae
Mimosa pigra	Mimosa	Fabaceae
Cheilanthes fragrans	Cheilanthes	Pteridaceae
Fadogia agrestis	Fadogia	Rubiaceae
Ostrya carpinifolia	Ostrya	Betulaceae
Aconitum variegatum	Aconitum	Ranunculaceae
Prunus mahaleb	Prunus	Rosaceae
Magnolia montana	Michelia	Magnoliaceae
Stephania dielsiana	Stephania	Menispermaceae
Sterculia foetida	Sterculia	Malvaceae
Pteris bella	Pteris	Pteridaceae
Mentha cardiaca	Mentha	Lamiaceae
Maclura cochinchinensis	Maclura	Moraceae
Trichilia heudelotii	Trichilia	Meliaceae
Rhodiola semenovii	Rhodiola	Crassulaceae
Potentilla candicans	Potentilla	Rosaceae
Andromeda polifolia	Andromeda	Ericaceae
Scapania bolanderi	Scapania	Scapaniaceae
Argyrochosma pilifera	Argyrochosma	Pteridaceae
Gymnopetalum integrifolium	Gymnopetalum	Cucurbitaceae
Genista lydia	Genista	Fabaceae
Gaertnera morindoides	Gaertnera	Rubiaceae
Celastrus dispermus	Celastrus	Celastraceae
Viburnum betulifolium	Viburnum	Adoxaceae
Vincetoxicum forrestii	Vincetoxicum	Apocynaceae
Cerbera odollam	Cerbera	Apocynaceae
Coelogyne flavida	Coelogyne	Orchidaceae
Lupinus luteus	Lupinus	Fabaceae
Campanula choziatowskyi	Campanula	Campanulaceae
Hedychium coronarium	Hedychium	Zingiberaceae
Aquilegia viridiflora	Aquilegia	Ranunculaceae
Trichilia havanensis	Trichilia	Meliaceae
Senecio ruwenzoriensis	Senecio	Asteraceae
Strychnos elaeocarpa	Strychnos	Loganiaceae
Tripterospermum lanceolatum	Tripterospermum	Gentianaceae
Acacia linarioides	Acacia	Fabaceae
Rhamnus cathartica	Rhamnus	Rhamnaceae
Strychnos wallichiana	Strychnos	Loganiaceae
Brombya platynema	Brombya	Rutaceae
Salvia patens	Salvia	Lamiaceae
Dialium excelsum	Dialium	Fabaceae
Piptadenia colubrina	Piptadenia	Fabaceae
Jaborosa leucotricha	Jaborosa	Solanaceae
Astragalus kabadianus	Astragalus	Fabaceae
Gmelina asiatica	Gmelina	Lamiaceae
Artemisia annua	Artemisia	Asteraceae
Spiraea formosana	Spiraea	Rosaceae
Cichorium endivia	Cichorium	Asteraceae
Daphne arisanensis	Daphne	Thymelaeaceae
Lippia adoensis	Lippia	Verbenaceae
Clinopodium gracile	Clinopodium	Lamiaceae
Guettarda noumeana	Guettarda	Rubiaceae
Euphorbia hylonoma	Euphorbia	Euphorbiaceae
Senecio platyphylloides	Senecio	Asteraceae
Drymaria cordata	Drymaria	Caryophyllaceae
Boesenbergia pandurata	Boesenbergia	Zingiberaceae
Helleborus macranthus	Helleborus	Ranunculaceae
Salix rosmarinifolia	Salix	Salicaceae
Heliotropium scabrum	Heliotropium	Heliotropiaceae
Podocarpus dacrydioides	Podocarpus	Podocarpaceae
Centaurea sonchifolia	Centaurea	Asteraceae
Matricaria sabulosa	Matricaria	Asteraceae
Pterocaulon serrulatum	Pterocaulon	Asteraceae
Boswellia ovalifoliolata	Boswellia	Burseraceae
Hardenbergia violacea	Hardenbergia	Fabaceae
Vigna mungo	Vigna	Fabaceae
Lonchocarpus chiricanus	Lonchocarpus	Fabaceae
Astragalus circassicus	Astragalus	Fabaceae
Distemonanthus benthamianus	Distemonanthus	Fabaceae
Erythrina hypaphorus	Erythrina	Fabaceae
Beilschmiedia madang	Beilschmiedia	Lauraceae
Salvia lavanduloides	Salvia	Lamiaceae
Rubia akane	Rubia	Rubiaceae
Aniba santalodora	Aniba	Lauraceae
Asplenium adiantum-nigrum	Asplenium	Aspleniaceae
Mentzelia decapetala	Mentzelia	Loasaceae
Amorphophallus konjac	Amorphophallus	Araceae
Phyllanthus emblica	Phyllanthus	Phyllanthaceae
Veronica liwanensis	Veronica	Plantaginaceae
Homalium longifolium	Homalium	Salicaceae
Pogostemon cablin	Pogostemon	Lamiaceae
Aglaia rubiginosa	Aglaia	Meliaceae
Alpinia flabellata	Alpinia	Zingiberaceae
Acalypha australis	Acalypha	Euphorbiaceae
Crotalaria candicans	Crotalaria	Fabaceae
Salvia virgata	Salvia	Lamiaceae
Aglaia formosana	Aglaia	Meliaceae
Eria japonica	Eria	Orchidaceae
Salvia sessei	Salvia	Lamiaceae
Juniperus drupacea	Juniperus	Cupressaceae
Petunia axillaris subsp. parodii	Petunia	Solanaceae
Ceropegia dichotoma	Ceropegia	Apocynaceae
Ononis spinosa	Ononis	Fabaceae
Vachellia leucophloea	Vachellia	Fabaceae
Crinum moorei	Crinum	Amaryllidaceae
Eucalyptus globulus subsp. bicostata	Eucalyptus	Myrtaceae
Dendrobium loddigesii	Dendrobium	Orchidaceae
Gypsophila perfoliata	Gypsophila	Caryophyllaceae
Bethencourtia palmensis	Bethencourtia	Asteraceae
Pterocaulon virgatum	Pterocaulon	Asteraceae
Lepechinia urbanii	Lepechinia	Lamiaceae
Vernonia cistifolia	Vernonia	Asteraceae
Sonneratia caseolaris	Sonneratia	Lythraceae

Ingredient ID: NPC20360
Formula: C28H28O7

Common Name	1-O-Acetylrocaglaol
IUPAC Name	[(1R,3S,3aR,8bS)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate
Canonical SMILES	COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H](C[C@H]1c1ccccc1)OC(=O)C)c(OC)cc(c3)OC
Standard InCHI	InChI=1S/C28H28O7/c1-17(29)34-25-16-22(18-8-6-5-7-9-18)28(19-10-12-20(31-2)13-11-19)27(25,30)26-23(33-4)14-21(32-3)15-24(26)35-28/h5-15,22,25,30H,16H2,1-4H3/t22-,25+,27+,28-/m0/s1
Standard InCHIKey	CGFKKPRGWNMNFP-CEYYOHNYSA-N
Ingredient External Links	PubChem CID: 11363545 ChEMBL ID: CHEMBL476922
Plant-Ingredient Association Reference	PMID: 15043407 Database: NPASS [NPC20360]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Aglaia rubiginosa	Aglaia	Meliaceae

Ingredient ID: NPC128644
Formula: C31H52O4

Common Name	n.a.
IUPAC Name	n.a.
Canonical SMILES	COC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@](C/C=C/C(O)(C)C)(O)C)C)C(=C)C
Standard InCHI	InChI=1S/C31H52O4/c1-21(2)22-13-20-30(7)25(28(22,5)18-15-26(32)35-9)12-11-23-24(14-19-29(23,30)6)31(8,34)17-10-16-27(3,4)33/h10,16,22-25,33-34H,1,11-15,17-20H2,2-9H3/b16-10+/t22-,23+,24-,25+,28-,29+,30+,31-/m0/s1
Standard InCHIKey	LCXMNWRVOPYUAP-VMKFJFSKSA-N
Ingredient External Links
Plant-Ingredient Association Reference	PMID: 15043407 Database: NPASS [NPC128644]

Distribution of the ingredient across plants

Plant Name	Plant Genus	Plant Family	Plant Usage
Aglaia rubiginosa	Aglaia	Meliaceae

Properties

Ingredient ID	Formulae	Name	MW	AlogP	MlogP	XlogP	# HBA	# HBD	PSA	# Rotatable Bond	# Ring	# Heacy Atom	Lipinski RO5 Violation
NPC128644	C31H52O4		488.39	2.9822	4.43	8.824	4	2	66.76	19	3	35	1
NPC20360	C28H28O7	1-O-Acetylrocaglaol	476.18	-1.2499	3.77	5.905	3	1	83.45	12	5	35	1
NPC262094	C18H16O6	7-Trimethylkaempferol	328.09	-1.4594	2.78	2.845	2	1	74.22	8	3	24	0
NPC269638	C30H50O4		474.37	2.7312	4.32	8.503	4	3	77.76	18	3	34	1
NPC274443	C15H14O3	Lapachol	242.09	1.0589	2.78	3.931	3	1	54.37	5	2	18	0
NPC310399	C27H26O8	Rocagloic Acid	478.16	-2.3657	3.55	5.075	4	3	114.68	12	5	35	1
NPC329743	C29H28O9	1-O-Acetylmethyl Rocaglate	520.17	-1.9866	3.66	4.957	5	2	120.75	14	5	38	0
NPC474531	C27H44O3		416.33	1.2935	4.1	6.532	3	3	60.69	12	4	30	1
NPC474668	C28H46O5		462.33	-0.0561	3.99	3.929	5	5	101.15	15	4	33	0
NPC73422	C28H28O8	Aglafolin	492.18	-2.1147	3.66	5.396	4	2	103.68	13	5	36	1

Download Data

All data can be downloaded by:

→ Selecting data type in the below download table
→ Then click the download button.

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