Pheophytin a - Compound Card

Pheophytin a

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Pheophytin a

Structure
Zoomed Structure
  • Family: Plantae - Convolvulaceae
  • Kingdom: Plantae
  • Class: Chlorophyll
Canonical Smiles COC(=O)[C@H]1C(=C2C3=NC(=C2C)/C=C/2\N=C(C(=C2CC)C)/C=C/2\N=C(/C=C/4\N/C(=C/1\3)/[C@@H](CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)[C@@H]4C)C(=C2C=C)C)O
InChI InChI=1S/C55H74N4O5/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/h13,26,28-33,37,41,51,58,61H,1,14-25,27H2,2-12H3/b34-26+,44-28-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1
InChIKey FDHFJXKRMIVNCQ-JFFWSGLLSA-N
Formula C55H74N4O5
HBA 9
HBD 2
MW 871.22
Rotatable Bonds 20
TPSA 121.94
LogP 12.95
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 64
Formal Charge 0
Fraction CSP3 0.55
Exact Mass 870.57
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]
CPRiL: 48624
Structure

SMILES: c12c3c(=CC2)cc(n3)cc4ccc(n4)cc5ccc(n5)cc6[nH]c1CC6

Level: 0

Mol. Weight: 871.22 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.97
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
1797.030
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
235580.0

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
2.090
Plasma Protein Binding
110.84
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
4.700
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Toxic
Bee
Toxic
Bioconcentration Factor
-5482.020
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.060
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.290
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Toxic
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-427572679.780
Rat (Acute)
3.200
Rat (Chronic Oral)
3.330
Fathead Minnow
539729.330
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
48085248.320
Hydration Free Energy
-2.920
Log(D) at pH=7.4
-3.860
Log(P)
11.78
Log S
-7.98
Log(Vapor Pressure)
-1583384.5
Melting Point
130.87
pKa Acid
-11455.11
pKa Basic
-59.56
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.9833
Rhodopsin P02699 OPSD_BOVIN Bos taurus 3 0.9243
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.9140
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.9067
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.8842
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.8833
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 3 0.8718
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.8596
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8561
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8492
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8321
Cartilage oligomeric matrix protein P35444 COMP_RAT Rattus norvegicus 3 0.8287
Vitamin D(3) 25-hydroxylase C4B644 CPVDH_PSEAH Pseudonocardia autotrophica 3 0.8247
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8215
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.8142
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.8081
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7877
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7866
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7859
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7826
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7808
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7808
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.7782
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7775
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7640
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7635
Beta-elicitin cryptogein P15570 ELIB_PHYCR Phytophthora cryptogea 3 0.7628
Retinoic acid receptor RXR Q8T5C6 RXR_BIOGL Biomphalaria glabrata 3 0.7619
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7615
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7591
Retinaldehyde-binding protein 1 P12271 RLBP1_HUMAN Homo sapiens 3 0.7579
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7541
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7536
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7534
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7532
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7517
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7505
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7470
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7465
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7459
Bacteriorhodopsin P02945 BACR_HALSA Halobacterium salinarum 3 0.7457
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 3 0.7455
Oxysterols receptor LXR-beta P55055 NR1H2_HUMAN Homo sapiens 3 0.7448
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7392
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7370
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.7357
Hemolymph juvenile hormone binding protein Q9U556 Q9U556_BOMMO Bombyx mori 3 0.7341
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7318
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7313
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7309
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7283
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7273
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7265
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7253
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 3 0.7221
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7212
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7210
Retinol-binding protein 1 P09455 RET1_HUMAN Homo sapiens 3 0.7199
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Q04631 FNTA_RAT Rattus norvegicus 3 0.7189
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7178
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.7176
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7157
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7157
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7139
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7136
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7119
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7116
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7073
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7067
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7063
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 3 0.7055
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 3 0.7054
Putative cytochrome P450 120 Q59990 CP120_SYNY3 Synechocystis sp 3 0.7048
Enoyl-[acyl-carrier-protein] reductase [NADH] P9WGR1 INHA_MYCTU Mycobacterium tuberculosis 2 0.7036
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.7034
Retinol-binding protein 4 P02753 RET4_HUMAN Homo sapiens 3 0.7032
Cellular retinol-binding protein type II Q8UVG6 Q8UVG6_DANRE Danio rerio 3 0.7028
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7027

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