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Striatine

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

Canonical Smiles	C=CC(c1cc2c(cc1O)OC[C@@H]1[C@H]2Oc2c1ccc(c2CC=C(C)C)O)(C)C
InChI	InChI=1S/C25H28O4/c1-6-25(4,5)19-11-17-22(12-21(19)27)28-13-18-15-9-10-20(26)16(8-7-14(2)3)23(15)29-24(17)18/h6-7,9-12,18,24,26-27H,1,8,13H2,2-5H3/t18-,24-/m0/s1
InChIKey	MVDHBKXZWUGLAH-UUOWRZLLSA-N
Formula	C₂₅H₂₈O₄
HBA	4
HBD	2
MW	392.5
Rotatable Bonds	4
TPSA	58.92
LogP	5.68
Number Rings	4
Number Aromatic Rings	2
Heavy Atom Count	29
Formal Charge	0
Fraction CSP3	0.36
Exact Mass	392.2
Number of Lipinski Rule Violations	1

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Mundulea sericea	Leguminosae/Fabaceae	Plantae	54460

Showing of synonyms

Chepkirui C, Ochieng PJ, et al. (2021). Antiplasmodial and antileishmanial flavonoids from Mundulea sericea. Fitoterapia,2021, 149(), 104796. [View] [PubMed]

Pubchem: 162857512

Zinc: ZINC000014717435

Nmrshiftdb2: 70086583

No compound-protein relationship available.

SMILES: c1cccc(c12)OC3C2COc4c3cccc4

Level: 0

Mol. Weight: 392.5 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.85
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.68
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -1.61

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.99
Plasma Protein Binding: 92.47
Steady State Volume of Distribution: -

Metabolism

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

Excretion

Clearance: 7.16
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: 1.82
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.48
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 6.94
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: Toxic
T. Pyriformis: -15.67
Rat (Acute): 1.94
Rat (Chronic Oral): 1.97
Fathead Minnow: 5.1
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: 465.65
Hydration Free Energy: -5.53
Log(D) at pH=7.4: 4.56
Log(P): 5.67
Log S: -6.05
Log(Vapor Pressure): -9.28
Melting Point: 160.43
pKa Acid: 10.71
pKa Basic: 7.03

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Neocarzinostatin	P0A3R9	NCZS_STRCZ	Streptomyces carzinostaticus	3	0.9395
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.9211
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.9175
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	3	0.8972
Peptidyl-prolyl cis-trans isomerase FKBP1A	P62942	FKB1A_HUMAN	Homo sapiens	3	0.8798
Toxoflavin degrading enzyme	E3SET7	E3SET7_PAEPO	Paenibacillus polymyxa	3	0.8606
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.8564
Chitinase	Q54276	Q54276_SERMA	Serratia marcescens	3	0.8400
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.8391
Methionine aminopeptidase 1	P53582	MAP11_HUMAN	Homo sapiens	3	0.8360
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.8317
Na(+):neurotransmitter symporter (Snf family)	O67854	O67854_AQUAE	Aquifex aeolicus	3	0.8232
Corticosteroid-binding globulin	P08185	CBG_HUMAN	Homo sapiens	3	0.8191
Steroid 21-hydroxylase	P08686	CP21A_HUMAN	Homo sapiens	3	0.8182
Homoserine dehydrogenase	P31116	DHOM_YEAST	Saccharomyces cerevisiae	4	0.8178
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.8167
Apoptosis regulator Bcl-2	P10415	BCL2_HUMAN	Homo sapiens	3	0.8130
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.8117
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.8025
Peptidyl-prolyl cis-trans isomerase FKBP1A	P62942	FKB1A_HUMAN	Homo sapiens	4	0.8010
Phenylalanine-4-hydroxylase	P00439	PH4H_HUMAN	Homo sapiens	3	0.7958
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	4	0.7900
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase	O67060	ISPE_AQUAE	Aquifex aeolicus	3	0.7856
Proliferating cell nuclear antigen	P12004	PCNA_HUMAN	Homo sapiens	3	0.7784
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	3	0.7778
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7710
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	O02697	PK3CG_PIG	Sus scrofa	3	0.7702
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	3	0.7652
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7644
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	2	0.7644
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7640
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.7632
HTH-type transcriptional regulator QacR	P0A0N4	QACR_STAAU	Staphylococcus aureus	3	0.7598
Lanosterol 14-alpha-demethylase	Q385E8	Q385E8_TRYB2	Trypanosoma brucei brucei	3	0.7581
3',5'-cyclic-AMP phosphodiesterase 4A	P27815	PDE4A_HUMAN	Homo sapiens	3	0.7577
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.7569
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7517
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	3	0.7514
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	2	0.7490
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	3	0.7445
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	3	0.7437
Pancreatic alpha-amylase	P04746	AMYP_HUMAN	Homo sapiens	3	0.7434
Bifunctional epoxide hydrolase 2	P34913	HYES_HUMAN	Homo sapiens	2	0.7433
11-beta-hydroxysteroid dehydrogenase 1	P28845	DHI1_HUMAN	Homo sapiens	3	0.7423
cGMP-dependent 3',5'-cyclic phosphodiesterase	O00408	PDE2A_HUMAN	Homo sapiens	3	0.7406
4-hydroxyphenylacetate 3-monooxygenase	Q8YHT7	Q8YHT7_BRUME	Brucella melitensis biotype 1	2	0.7402
Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8	BAZ2B_HUMAN	Homo sapiens	2	0.7401
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	2	0.7380
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7380
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7356
Lethal(3)malignant brain tumor-like protein 1	Q9Y468	LMBL1_HUMAN	Homo sapiens	3	0.7354
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7349
Aldo-keto reductase family 1 member C3	P42330	AK1C3_HUMAN	Homo sapiens	3	0.7348
Sulfotransferase 2A1	Q06520	ST2A1_HUMAN	Homo sapiens	2	0.7347
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7343
Serine/threonine-protein kinase pim-1	P11309	PIM1_HUMAN	Homo sapiens	3	0.7339
Methionine aminopeptidase 2	P50579	MAP2_HUMAN	Homo sapiens	3	0.7304
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.7293
Acetylcholinesterase	P04058	ACES_TETCF	Tetronarce californica	3	0.7292
Albumin	P02768	ALBU_HUMAN	Homo sapiens	3	0.7290
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.7271
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.7267
Sulfide-quinone reductase	B7JBP8	SQRD_ACIF2	Acidithiobacillus ferrooxidans)	3	0.7266
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	3	0.7257
Riboflavin synthase	P0AFU8	RISA_ECOLI	Escherichia coli	3	0.7247
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7232
Vitamin D-binding protein	P02774	VTDB_HUMAN	Homo sapiens	2	0.7229
Peptidyl-prolyl cis-trans isomerase FKBP5	Q13451	FKBP5_HUMAN	Homo sapiens	4	0.7226
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	3	0.7220
Calmodulin	P62157	CALM_BOVIN	Bos taurus	3	0.7214
Cytochrome P450 monooxygenase	Q5YNS8	Q5YNS8_NOCFA	Nocardia farcinica	2	0.7213
Mitochondrial poly(A) polymerase	F1NBW0	F1NBW0_CHICK	Gallus gallus	2	0.7205
Vitamin D3 receptor	P13053	VDR_RAT	Rattus norvegicus	4	0.7190
Albumin	P02768	ALBU_HUMAN	Homo sapiens	3	0.7175
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	4	0.7173
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7165
CREB-binding protein	Q92793	CBP_HUMAN	Homo sapiens	4	0.7159
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7151
Angiotensin-converting enzyme 2	Q9BYF1	ACE2_HUMAN	Homo sapiens	2	0.7140
Enoyl-acyl carrier reductase	Q6UCJ9	Q6UCJ9_TOXGO	Toxoplasma gondii	4	0.7136
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7131
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	3	0.7125
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	2	0.7124
NAD-capped RNA hydrolase NudC	P32664	NUDC_ECOLI	Escherichia coli	2	0.7121
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7111
Serine/threonine-protein kinase TBK1	Q9UHD2	TBK1_HUMAN	Homo sapiens	3	0.7106
11-beta-hydroxysteroid dehydrogenase 1	P28845	DHI1_HUMAN	Homo sapiens	3	0.7100
Cyclic GMP-AMP phosphodiesterase SMPDL3A	Q92484	ASM3A_HUMAN	Homo sapiens	2	0.7099
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial	Q15119	PDK2_HUMAN	Homo sapiens	3	0.7095
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	2	0.7095
Thymidylate synthase	P00469	TYSY_LACCA	Lacticaseibacillus casei	2	0.7094
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	3	0.7091
Thymidylate synthase	P45352	TYSY_RAT	Rattus norvegicus	2	0.7077
Gag-Pol polyprotein	P03367	POL_HV1BR	Human immunodeficiency virus type 1 group M subtype B	3	0.7067
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	2	0.7067
Pteridine reductase 1	Q01782	PTR1_LEIMA	Leishmania major	3	0.7045
Carbonic anhydrase 4	P22748	CAH4_HUMAN	Homo sapiens	3	0.7043
Pheromone-binding protein ASP1	Q9U9J6	Q9U9J6_APIME	Apis mellifera	2	0.7028
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7024
Nuclear receptor ROR-gamma	P51449	RORG_HUMAN	Homo sapiens	3	0.7021
Phytohormone-binding protein CSBP	A0A1S3THR8	PHBP_VIGRR	Vigna radiata var. radiata	2	0.7018
Acetylcholinesterase	P22303	ACES_HUMAN	Homo sapiens	2	0.7005

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