Actinioerythrin - Compound Card

Actinioerythrin

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Actinioerythrin

Structure
Zoomed Structure
  • Family: Plantae - Convolvulaceae
  • Kingdom: Plantae
  • Class: Carotenoid
Canonical Smiles C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)[C@H](C1(C)C)C(=O)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](C1(C)C)C(=O)O)\C
InChI InChI=1S/C40H48O6/c1-25(17-13-19-27(3)21-23-31-29(5)35(41)33(37(43)44)39(31,7)8)15-11-12-16-26(2)18-14-20-28(4)22-24-32-30(6)36(42)34(38(45)46)40(32,9)10/h11-24,33-34H,1-10H3,(H,43,44)(H,45,46)/b12-11+,17-13+,18-14+,23-21+,24-22+,25-15+,26-16+,27-19+,28-20+/t33-,34-/m0/s1
InChIKey MQCLRXAITRXSHP-YIHBTPHYSA-N
Formula C40H48O6
HBA 4
HBD 2
MW 624.82
Rotatable Bonds 12
TPSA 108.74
LogP 8.81
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 46
Formal Charge 0
Fraction CSP3 0.35
Exact Mass 624.35
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: 101596812
Nmrshiftdb2: 70037187

No compound-protein relationship available.

Structure

SMILES: C1CC(=O)C=C1C=CC=CC=CC=CC=CC=CC=CC=CC=CC2=CC(=O)CC2

Level: 1

Mol. Weight: 624.82 g/mol

Structure

SMILES: O=C1C=CCC1

Level: 0

Mol. Weight: 624.82 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.19
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.29
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
6.7

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.79
Plasma Protein Binding
87.7
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
Non-Substrate
CYP 2C9 Inhibitor
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
-2.09
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
-0.55
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.97
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
2.88
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Toxic
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-16511.43
Rat (Acute)
3.58
Rat (Chronic Oral)
3.32
Fathead Minnow
46.48
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Toxic
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
297.93
Hydration Free Energy
-2.92
Log(D) at pH=7.4
2.12
Log(P)
8.32
Log S
-5.32
Log(Vapor Pressure)
-11.07
Melting Point
282.82
pKa Acid
9.27
pKa Basic
3.64
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Vitamin D(3) 25-hydroxylase C4B644 CPVDH_PSEAH Pseudonocardia autotrophica 3 0.9689
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.9617
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9008
Branched-chain-amino-acid aminotransferase, mitochondrial O15382 BCAT2_HUMAN Homo sapiens 3 0.8847
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.8770
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8611
Cholesterol side-chain cleavage enzyme, mitochondrial P05108 CP11A_HUMAN Homo sapiens 3 0.8468
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.8367
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.8197
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 3 0.8145
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 3 0.8139
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8122
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.8081
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 3 0.8043
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8008
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.8006
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7920
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7873
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7816
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 3 0.7812
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7785
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7782
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.7751
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7737
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7686
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7661
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7642
Lactoylglutathione lyase Q04760 LGUL_HUMAN Homo sapiens 3 0.7634
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7591
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7587
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7572
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 2 0.7553
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7473
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7472
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 3 0.7465
Muconolactone Delta-isomerase Q8G9L0 Q8G9L0_RHOOP Rhodococcus opacus 3 0.7407
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7375
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7353
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7338
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7329
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7312
thiamine diphosphokinase Q82ZE3 Q82ZE3_ENTFA Enterococcus faecalis 3 0.7279
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7246
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7241
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7234
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.7215
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7193
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 4 0.7167
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7143
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 3 0.7053
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7045
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 2 0.7029
Carboxyethyl-arginine beta-lactam-synthase P0DJQ7 BLS_STRCL Streptomyces clavuligerus 2 0.7023
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7019
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7017

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