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Postratol

Family: Plantae - Leguminosae/Fabaceae
Kingdom: Plantae
Class: Flavonoid
- Subclass: Isoflavanone

Canonical Smiles	CC(=CCc1c2O[C@@H](CC(=O)c2cc(c1O)CC=C(C)C)c1ccc(c(c1)CC=C(C)C)O)C
InChI	InChI=1S/C30H36O4/c1-18(2)7-10-21-15-22(12-14-26(21)31)28-17-27(32)25-16-23(11-8-19(3)4)29(33)24(30(25)34-28)13-9-20(5)6/h7-9,12,14-16,28,31,33H,10-11,13,17H2,1-6H3/t28-/m0/s1
InChIKey	PEALLWJXGZSLMC-NDEPHWFRSA-N
Formula	C₃₀H₃₆O₄
HBA	4
HBD	2
MW	460.61
Rotatable Bonds	7
TPSA	66.76
LogP	7.33
Number Rings	3
Number Aromatic Rings	2
Heavy Atom Count	34
Formal Charge	0
Fraction CSP3	0.37
Exact Mass	460.26
Number of Lipinski Rule Violations	1

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Erythrina sacleuxii	Leguminosae/Fabaceae	Plantae	1899109

Showing of synonyms

Andayi AW, Yenesew A, et al. (2006). Antiplasmodial flavonoids from Erythrina sacleuxii.. Planta Medica,2006,72(2),187-189. [View] [PubMed]

Pubchem: 45268825

Zinc: ZINC000015118351

Nmrshiftdb2: 60114674

Chembl: CHEMBL561966

No compound-protein relationship available.

SMILES: c1cccc(c12)OC(CC2=O)c3ccccc3

Level: 1

Mol. Weight: 460.61 g/mol

SMILES: c1cccc(c12)OCCC2=O

Level: 0

Mol. Weight: 460.61 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 460.61 g/mol

Anti-plasmodial

Absorption

Caco-2 (logPapp): -4.82
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.78
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.27

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 1.18
Plasma Protein Binding: 84.12
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: Non-Substrate
CYP 2C19 Inhibitor: Inhibitor
CYP 2C19 Substrate: 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: Non-Inhibitor

Excretion

Clearance: 3.86
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: 1.19
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.51
Liver Injury II: Toxic
hERG Blockers: Toxic
Daphnia Maga: 6.99
Micronucleos: Safe
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: -121.73
Rat (Acute): 1.82
Rat (Chronic Oral): 2.57
Fathead Minnow: 5.9
Respiratory Disease: Toxic
Skin Sensitisation: Toxic
SR-ARE: Toxic
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Toxic
SR-p53: Toxic

General Properties

Boiling Point: 505.79
Hydration Free Energy: -3.16
Log(D) at pH=7.4: 4.69
Log(P): 7.5
Log S: -6.97
Log(Vapor Pressure): -9.32
Melting Point: 156.66
pKa Acid: 9.87
pKa Basic: 6.76

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	3	0.8929
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	3	0.8929
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.8797
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.8797
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.8705
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.8705
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	3	0.8579
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	3	0.8579
Homoserine dehydrogenase	P31116	DHOM_YEAST	Saccharomyces cerevisiae	4	0.8511
Homoserine dehydrogenase	P31116	DHOM_YEAST	Saccharomyces cerevisiae	4	0.8511
Neocarzinostatin	P0A3R9	NCZS_STRCZ	Streptomyces carzinostaticus	3	0.8483
Neocarzinostatin	P0A3R9	NCZS_STRCZ	Streptomyces carzinostaticus	3	0.8483
prolyl oligopeptidase	Q9X6R4	Q9X6R4_AERCA	Aeromonas caviae	3	0.8455
prolyl oligopeptidase	Q9X6R4	Q9X6R4_AERCA	Aeromonas caviae	3	0.8455
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	3	0.8445
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	3	0.8445
Peptidyl-prolyl cis-trans isomerase FKBP5	Q13451	FKBP5_HUMAN	Homo sapiens	3	0.8357
Peptidyl-prolyl cis-trans isomerase FKBP5	Q13451	FKBP5_HUMAN	Homo sapiens	3	0.8357
Cytohesin-2	Q99418	CYH2_HUMAN	Homo sapiens	3	0.8256
Cytohesin-2	Q99418	CYH2_HUMAN	Homo sapiens	3	0.8256
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase	O67060	ISPE_AQUAE	Aquifex aeolicus	3	0.8139
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase	O67060	ISPE_AQUAE	Aquifex aeolicus	3	0.8139
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.8133
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.8133
Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8	BAZ2B_HUMAN	Homo sapiens	3	0.8129
Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8	BAZ2B_HUMAN	Homo sapiens	3	0.8129
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.8079
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.8079
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	3	0.7944
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	3	0.7944
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	2	0.7909
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	2	0.7909
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7806
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7806
Acetylcholinesterase	P21836	ACES_MOUSE	Mus musculus	2	0.7747
Acetylcholinesterase	P21836	ACES_MOUSE	Mus musculus	2	0.7747
Methylketone synthase I	E0YCS2	E0YCS2_SOLHA	Solanum habrochaites	2	0.7719
Methylketone synthase I	E0YCS2	E0YCS2_SOLHA	Solanum habrochaites	2	0.7719
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7667
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7667
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	2	0.7604
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	2	0.7604
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7602
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7602
Mitogen-activated protein kinase 14	Q16539	MK14_HUMAN	Homo sapiens	3	0.7600
Mitogen-activated protein kinase 14	Q16539	MK14_HUMAN	Homo sapiens	3	0.7600
Pancreatic alpha-amylase	P04746	AMYP_HUMAN	Homo sapiens	2	0.7595
Pancreatic alpha-amylase	P04746	AMYP_HUMAN	Homo sapiens	2	0.7595
Rhodopsin	P02699	OPSD_BOVIN	Bos taurus	3	0.7587
Rhodopsin	P02699	OPSD_BOVIN	Bos taurus	3	0.7587
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7573
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7573
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial	Q33862	Q33862_ASCSU	Ascaris suum	3	0.7558
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial	Q33862	Q33862_ASCSU	Ascaris suum	3	0.7558
Chitinase	Q54276	Q54276_SERMA	Serratia marcescens	3	0.7543
Chitinase	Q54276	Q54276_SERMA	Serratia marcescens	3	0.7543
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7515
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7515
Sodium-dependent dopamine transporter	Q7K4Y6	DAT_DROME	Drosophila melanogaster	2	0.7508
Sodium-dependent dopamine transporter	Q7K4Y6	DAT_DROME	Drosophila melanogaster	2	0.7508
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7502
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7502
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.7496
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.7496
4,4'-diapophytoene synthase	A9JQL9	CRTM_STAAU	Staphylococcus aureus	2	0.7490
4,4'-diapophytoene synthase	A9JQL9	CRTM_STAAU	Staphylococcus aureus	2	0.7490
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	4	0.7487
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	4	0.7487
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	2	0.7449
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	2	0.7449
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	2	0.7441
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	2	0.7441
Lethal(3)malignant brain tumor-like protein 1	Q9Y468	LMBL1_HUMAN	Homo sapiens	3	0.7414
ADP-ribosylation factor 1	P84077	ARF1_HUMAN	Homo sapiens	2	0.7414
Lethal(3)malignant brain tumor-like protein 1	Q9Y468	LMBL1_HUMAN	Homo sapiens	3	0.7414
ADP-ribosylation factor 1	P84077	ARF1_HUMAN	Homo sapiens	2	0.7414
Peptidyl-prolyl cis-trans isomerase FKBP1A	P62942	FKB1A_HUMAN	Homo sapiens	3	0.7404
Peptidyl-prolyl cis-trans isomerase FKBP1A	P62942	FKB1A_HUMAN	Homo sapiens	3	0.7404
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7390
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7390
Phytohormone-binding protein CSBP	A0A1S3THR8	PHBP_VIGRR	Vigna radiata var. radiata	2	0.7348
Phytohormone-binding protein CSBP	A0A1S3THR8	PHBP_VIGRR	Vigna radiata var. radiata	2	0.7348
Acetylcholinesterase	P04058	ACES_TETCF	Tetronarce californica	3	0.7291
Acetylcholinesterase	P04058	ACES_TETCF	Tetronarce californica	3	0.7291
Acetylcholinesterase	P22303	ACES_HUMAN	Homo sapiens	2	0.7285
Acetylcholinesterase	P22303	ACES_HUMAN	Homo sapiens	2	0.7285
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	2	0.7277
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	2	0.7277
Peptidyl-prolyl cis-trans isomerase FKBP5	Q13451	FKBP5_HUMAN	Homo sapiens	3	0.7274
Peptidyl-prolyl cis-trans isomerase FKBP5	Q13451	FKBP5_HUMAN	Homo sapiens	3	0.7274
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.7273
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.7273
Pheromone-binding protein ASP1	Q9U9J6	Q9U9J6_APIME	Apis mellifera	2	0.7272
Pheromone-binding protein ASP1	Q9U9J6	Q9U9J6_APIME	Apis mellifera	2	0.7272
Pteridine reductase, putative	Q581W1	Q581W1_TRYB2	Trypanosoma brucei brucei	3	0.7260
Pteridine reductase, putative	Q581W1	Q581W1_TRYB2	Trypanosoma brucei brucei	3	0.7260
Histone deacetylase 4	P56524	HDAC4_HUMAN	Homo sapiens	3	0.7258
Histone deacetylase 4	P56524	HDAC4_HUMAN	Homo sapiens	3	0.7258
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7254
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7254
Proliferating cell nuclear antigen	P12004	PCNA_HUMAN	Homo sapiens	3	0.7251
Proliferating cell nuclear antigen	P12004	PCNA_HUMAN	Homo sapiens	3	0.7251
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7236
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7236
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7232
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7232
prolyl oligopeptidase	Q9X6R4	Q9X6R4_AERCA	Aeromonas caviae	3	0.7200
prolyl oligopeptidase	Q9X6R4	Q9X6R4_AERCA	Aeromonas caviae	3	0.7200
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	2	0.7196
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	2	0.7196
11-beta-hydroxysteroid dehydrogenase 1	P28845	DHI1_HUMAN	Homo sapiens	3	0.7182
11-beta-hydroxysteroid dehydrogenase 1	P28845	DHI1_HUMAN	Homo sapiens	3	0.7182
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q8DNV6	Q8DNV6_STRR6	Streptococcus pneumoniae	3	0.7178
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q8DNV6	Q8DNV6_STRR6	Streptococcus pneumoniae	3	0.7178
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7174
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7174
Tyrosine-protein kinase Lck	P06239	LCK_HUMAN	Homo sapiens	3	0.7173
Tyrosine-protein kinase Lck	P06239	LCK_HUMAN	Homo sapiens	3	0.7173
Beta-lactoglobulin	P02754	LACB_BOVIN	Bos taurus	3	0.7157
Beta-lactoglobulin	P02754	LACB_BOVIN	Bos taurus	3	0.7157
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7145
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7145
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	3	0.7142
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	3	0.7142
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7088
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7088
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7067
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7067
Thymidylate synthase	P00469	TYSY_LACCA	Lacticaseibacillus casei	3	0.7056
Thymidylate synthase	P00469	TYSY_LACCA	Lacticaseibacillus casei	3	0.7056
Caspase-3	P42574	CASP3_HUMAN	Homo sapiens	2	0.7050
Caspase-3	P42574	CASP3_HUMAN	Homo sapiens	2	0.7050
Rhodopsin kinase GRK1	P28327	GRK1_BOVIN	Bos taurus	3	0.7021
Rhodopsin kinase GRK1	P28327	GRK1_BOVIN	Bos taurus	3	0.7021
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	3	0.7013
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	3	0.7013
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.7007
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.7007

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