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Chlorophyll a

Family: Convolvulaceae
Kingdom: Plantae
Class: Chlorophyll

Canonical Smiles	COC(=O)[C@@H]1/C/2=C\3/N=C([C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C)/C=c/3\[n-]/c(=C\C4=N/C(=C\c5[n-]c2c(C1=O)c5C)/C(=C4C)CC)/c(c3C)C=C
InChI	InChI=1S/C55H73N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61)/q-1/p-1/b34-26+/t32-,33-,37+,41+,51-/m1/s1
InChIKey	QBDWVXAZHXTFSD-DFJNACPPSA-M
Formula	C₅₅H₇₂N₄O₅-₂
HBA	7
HBD	0
MW	869.2
Rotatable Bonds	20
TPSA	123.65
LogP	13.22
Number Rings	6
Number Aromatic Rings	3
Heavy Atom Count	64
Formal Charge	-2
Fraction CSP3	0.55
Exact Mass	868.55
Number of Lipinski Rule Violations	2

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Convolvulus althaeoides	Convolvulaceae	Plantae	267570

Showing of synonyms

Hrichi S, Chaabane-Banaoues R, et al. (2020). Effect of seasonal variation on the chemical composition and antioxidant and antifungal activities of Convolvulus althaeoides L. leaf extract. Arabian Journal of Chemistry, 2020, 13(6), 5651-5668. [View]

Pubchem: 12085802

Cas: 479-61-8

Gnps: CCMSLIB00000211464

Chebi: 18230

Comptox: DTXSID90889346

Drugbank: DB02133

Pdb Ligand: CLA

CPRiL: 407539

SMILES: O=C1Cc(c2c13)c4nc(CC4)cc5ccc([n-]5)cc6ccc(n6)cc([n-]2)c3

Level: 0

Mol. Weight: 350.38 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.74
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 1797.380
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 235581.86

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 1.830
Plasma Protein Binding: 90.39
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: Non-Substrate
CYP 2C19 Inhibitor: Non-Inhibitor
CYP 2C19 Substrate: Substrate
CYP 2C9 Inhibitor: Non-Inhibitor
CYP 2C9 Substrate: Non-Substrate
CYP 2D6 Inhibitor: Non-Inhibitor
CYP 2D6 Substrate: Non-Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Substrate
OATP1B1: Inhibitor
OATP1B3: Inhibitor

Excretion

Clearance: 6.620
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Toxic
Bioconcentration Factor: -5480.480
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.960
Liver Injury II: Toxic
hERG Blockers: Toxic
Daphnia Maga: 4.440
Micronucleos: Toxic
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Toxic
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: -427572679.780
Rat (Acute): 2.640
Rat (Chronic Oral): 3.400
Fathead Minnow: 539728.730
Respiratory Disease: Safe
Skin Sensitisation: Toxic
SR-ARE: Toxic
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 48084629.710
Hydration Free Energy: -2.920
Log(D) at pH=7.4: 0.090
Log(P): 15.05
Log S: -6.24
Log(Vapor Pressure): -1583376.48
Melting Point: 142.55
pKa Acid: -11459.98
pKa Basic: -59.16

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Beta-lactoglobulin	P02754	LACB_BOVIN	Bos taurus	3	0.9776
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.9525
Vitamin D(3) 25-hydroxylase	C4B644	CPVDH_PSEAH	Pseudonocardia autotrophica	3	0.9475
Retinol-binding protein 2	P50120	RET2_HUMAN	Homo sapiens	3	0.9265
Methylketone synthase I	E0YCS2	E0YCS2_SOLHA	Solanum habrochaites	3	0.9083
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.8962
Retinol-binding protein 1	P02696	RET1_RAT	Rattus norvegicus	3	0.8848
Rhodopsin	P02699	OPSD_BOVIN	Bos taurus	3	0.8778
Retinol dehydratase	Q26490	Q26490_SPOFR	Spodoptera frugiperda	3	0.8637
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	3	0.8492
Orf1a polyprotein	Q692E5	Q692E5_CVHSA	SARS coronavirus TJF	3	0.8474
Sulfotransferase 2B1	O00204	ST2B1_HUMAN	Homo sapiens	2	0.8394
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	3	0.8378
Integrin alpha-L	P20701	ITAL_HUMAN	Homo sapiens	3	0.8229
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.8223
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.8143
Retinol-binding protein 2	P50120	RET2_HUMAN	Homo sapiens	3	0.8138
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	3	0.8063
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	3	0.8033
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.8015
NPC intracellular cholesterol transporter 1	O15118	NPC1_HUMAN	Homo sapiens	3	0.8002
Nuclear receptor coactivator 2	Q15596	NCOA2_HUMAN	Homo sapiens	3	0.7986
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7976
Methylketone synthase I	E0YCS2	E0YCS2_SOLHA	Solanum habrochaites	2	0.7975
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	3	0.7959
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.7945
Retinoic acid receptor RXR	Q8T5C6	RXR_BIOGL	Biomphalaria glabrata	3	0.7928
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.7927
Retinaldehyde-binding protein 1	P12271	RLBP1_HUMAN	Homo sapiens	3	0.7883
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	2	0.7863
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7861
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7835
3-alpha-hydroxysteroid dehydrogenase	P23457	DIDH_RAT	Rattus norvegicus	2	0.7834
Retinol-binding protein 4	P18902	RET4_BOVIN	Bos taurus	3	0.7817
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7815
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	2	0.7815
Bacteriorhodopsin	P02945	BACR_HALSA	Halobacterium salinarum	3	0.7789
Cartilage oligomeric matrix protein	P35444	COMP_RAT	Rattus norvegicus	3	0.7788
Lanosterol 14-alpha-demethylase	Q385E8	Q385E8_TRYB2	Trypanosoma brucei brucei	3	0.7755
Acetylcholinesterase	P21836	ACES_MOUSE	Mus musculus	2	0.7742
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7729
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7721
4,4'-diapophytoene synthase	A9JQL9	CRTM_STAAU	Staphylococcus aureus	2	0.7718
Beta-elicitin cryptogein	P15570	ELIB_PHYCR	Phytophthora cryptogea	3	0.7715
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7697
Retinol-binding protein 1	P09455	RET1_HUMAN	Homo sapiens	3	0.7693
Retinol-binding protein 4	P02753	RET4_HUMAN	Homo sapiens	3	0.7672
Putative cytochrome P450 120	Q59990	CP120_SYNY3	Synechocystis sp	3	0.7643
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7637
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7634
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7630
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7616
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	2	0.7610
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	2	0.7604
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7584
Soluble cytochrome b562	P0ABE7	C562_ECOLX	Escherichia coli	2	0.7581
Prostaglandin reductase 2	Q8N8N7	PTGR2_HUMAN	Homo sapiens	2	0.7571
Retinol-binding protein 4	P18902	RET4_BOVIN	Bos taurus	3	0.7568
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	3	0.7553
Enoyl-[acyl-carrier-protein] reductase [NADH]	P9WGR1	INHA_MYCTU	Mycobacterium tuberculosis	2	0.7549
Vitamin D3 receptor	P13053	VDR_RAT	Rattus norvegicus	3	0.7544
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	2	0.7533
Nuclear receptor ROR-gamma	P51449	RORG_HUMAN	Homo sapiens	3	0.7521
Retinol-binding protein 1	P09455	RET1_HUMAN	Homo sapiens	3	0.7517
Neocarzinostatin	P0A3R9	NCZS_STRCZ	Streptomyces carzinostaticus	2	0.7508
Abscisic acid receptor PYR1	O49686	PYR1_ARATH	Arabidopsis thaliana	2	0.7498
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	2	0.7496
Peroxisome proliferator-activated receptor gamma	P37231	PPARG_HUMAN	Homo sapiens	2	0.7495
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7491
Aldo-keto reductase family 1 member C1	Q04828	AK1C1_HUMAN	Homo sapiens	2	0.7488
Cytochrome P450 monooxygenase	Q5YNS8	Q5YNS8_NOCFA	Nocardia farcinica	3	0.7482
Retinol-binding protein 2	P50120	RET2_HUMAN	Homo sapiens	3	0.7442
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7423
Retinol-binding protein 1	P02696	RET1_RAT	Rattus norvegicus	3	0.7416
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7416
Abscisic acid receptor PYL10	Q8H1R0	PYL10_ARATH	Arabidopsis thaliana	3	0.7414
Retinol-binding protein 4	P18902	RET4_BOVIN	Bos taurus	3	0.7409
Steroid 21-hydroxylase	P08686	CP21A_HUMAN	Homo sapiens	2	0.7405
Beta-lactoglobulin	P02754	LACB_BOVIN	Bos taurus	2	0.7389
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	2	0.7385
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	3	0.7379
Vitamin D3 receptor	P13053	VDR_RAT	Rattus norvegicus	3	0.7367
Vitamin D3 receptor	P13053	VDR_RAT	Rattus norvegicus	3	0.7358
Beta-lactoglobulin	P02754	LACB_BOVIN	Bos taurus	3	0.7357
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7343
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	2	0.7331
Oxysterols receptor LXR-beta	P55055	NR1H2_HUMAN	Homo sapiens	3	0.7323
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.7323
Peptidyl-prolyl cis-trans isomerase FKBP5	Q13451	FKBP5_HUMAN	Homo sapiens	3	0.7318
Acetylcholinesterase	P04058	ACES_TETCF	Tetronarce californica	3	0.7317
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	3	0.7297
Fatty acid-binding protein, liver	P80226	FABPL_CHICK	Gallus gallus	2	0.7275
Retinol-binding protein 4	P18902	RET4_BOVIN	Bos taurus	3	0.7234
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7224
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	2	0.7219
Corticosteroid-binding globulin	P08185	CBG_HUMAN	Homo sapiens	2	0.7218
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7211
Cytochrome P450 monooxygenase	Q5YNS8	Q5YNS8_NOCFA	Nocardia farcinica	2	0.7207
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	2	0.7202
3-ketosteroid dehydrogenase	Q9RA02	Q9RA02_RHOER	Rhodococcus erythropolis	2	0.7191
Retinoic acid receptor beta	P10826	RARB_HUMAN	Homo sapiens	3	0.7179
Alcohol dehydrogenase 1C	P00326	ADH1G_HUMAN	Homo sapiens	2	0.7178
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7169
Protein BRASSINOSTEROID INSENSITIVE 1	O22476	BRI1_ARATH	Arabidopsis thaliana	3	0.7113
Fatty acid-binding protein 10-A, liver basic	Q9I8L5	FA10A_DANRE	Danio rerio	2	0.7112
Epoxide hydrolase	Q41415	Q41415_SOLTU	Solanum tuberosum	2	0.7071
Camphor 5-monooxygenase	P00183	CPXA_PSEPU	Pseudomonas putida	3	0.7062
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q8DNV6	Q8DNV6_STRR6	Streptococcus pneumoniae	3	0.7055
Retinaldehyde-binding protein 1	P12271	RLBP1_HUMAN	Homo sapiens	3	0.7050
Sulfotransferase 2A1	Q06520	ST2A1_HUMAN	Homo sapiens	2	0.7041
Japanin	M1MR49	M1MR49_RHIAP	Rhipicephalus appendiculatus	3	0.7032
Thymidylate synthase	P00469	TYSY_LACCA	Lacticaseibacillus casei	4	0.7025
Chloramphenicol acetyltransferase	P62577	CAT_ECOLX	Escherichia coli	3	0.7023
Protein RecA	Q59560	RECA_MYCS2	Mycolicibacterium smegmatis155)	3	0.7022
Fatty acid-binding protein, liver	P80226	FABPL_CHICK	Gallus gallus	2	0.7015

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