ANPDB

Select a section from the left sidebar

4'''-O-methylagathisflavone

Family: Plantae - Ochnaceae
Kingdom: Plantae
Class: Flavonoid
- Subclass: Biflavone

Canonical Smiles	COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O
InChI	InChI=1S/C31H20O10/c1-39-17-8-4-15(5-9-17)24-11-20(35)26-18(33)10-19(34)29(31(26)41-24)28-22(37)13-25-27(30(28)38)21(36)12-23(40-25)14-2-6-16(32)7-3-14/h2-13,32-34,37-38H,1H3
InChIKey	BPGLEKWVMGGLRJ-UHFFFAOYSA-N
Formula	C₃₁H₂₀O₁₀
HBA	10
HBD	5
MW	552.49
Rotatable Bonds	4
TPSA	170.8
LogP	5.44
Number Rings	6
Number Aromatic Rings	6
Heavy Atom Count	41
Formal Charge	0
Fraction CSP3	0.03
Exact Mass	552.11
Number of Lipinski Rule Violations	2

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Campylospermum flavum	Ochnaceae	Plantae	1321791

Showing of synonyms

Ndongo JT, Shaaban M, et al. (2010). Phenolic dimers and an indole alkaloid from Campylospermum flavum (Ochnaceae).. Phytochemistry,2010, 71(16), 1872-1878. [View] [PubMed]

Pubchem: 49817769

Zinc: ZINC000140018366

Nmrshiftdb2: 60079101

No compound-protein relationship available.

SMILES: c1ccccc1-c(cc2=O)oc(c23)c(ccc3)-c(c4)ccc(c45)oc(cc5=O)-c6ccccc6

Level: 3

Mol. Weight: 552.49 g/mol

SMILES: c1ccccc1-c(cc2=O)oc(c23)c(ccc3)-c(c4)ccc(c45)occc5=O

Level: 2

Mol. Weight: 552.49 g/mol

SMILES: O=c1ccoc(c12)c(ccc2)-c(c3)ccc(c34)oc(cc4=O)-c5ccccc5

Level: 2

Mol. Weight: 552.49 g/mol

SMILES: O=c1ccoc(c12)c(ccc2)-c(c3)ccc(c34)occc4=O

Level: 1

Mol. Weight: 552.49 g/mol

SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3

Level: 1

Mol. Weight: 552.49 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 552.49 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 552.49 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.89
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -5.050
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 7.49

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 1.450
Plasma Protein Binding: 98.24
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: Substrate
CYP 2D6 Inhibitor: Non-Inhibitor
CYP 2D6 Substrate: Non-Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Non-Substrate
OATP1B1: Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 5.420
Organic Cation Transporter 2: Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: 1.180
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Toxic
Maximum Tolerated Dose: 1.220
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 5.580
Micronucleos: Toxic
NR-AhR: Toxic
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Toxic
NR-ER-LBD: Safe
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: -9514.730
Rat (Acute): 2.460
Rat (Chronic Oral): 3.540
Fathead Minnow: 27.340
Respiratory Disease: Safe
Skin Sensitisation: Safe
SR-ARE: Toxic
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Toxic
SR-p53: Toxic

General Properties

Boiling Point: 549.280
Hydration Free Energy: -3.070
Log(D) at pH=7.4: 4.350
Log(P): 6.49
Log S: -7.97
Log(Vapor Pressure): -11.61
Melting Point: 377.36
pKa Acid: 11.77
pKa Basic: 4.11

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.9612
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.9278
Metallo-beta-lactamase type 2	P25910	BLAB_BACFG	Bacteroides fragilis	4	0.9051
Glycogen phosphorylase, muscle form	P00489	PYGM_RABIT	Oryctolagus cuniculus	3	0.8961
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	3	0.8859
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.8835
Gag-Pol polyprotein	P05896	POL_SIVM1	Simian immunodeficiency virus	4	0.8731
Acetylcholinesterase	P21836	ACES_MOUSE	Mus musculus	3	0.8614
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.8604
Capsid protein	Q9WBP8	Q9WBP8_9VIRU	Adeno-associated virus - 1	3	0.8583
Squalene synthase	P37268	FDFT_HUMAN	Homo sapiens	3	0.8525
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.8305
Gag-Pol polyprotein	P03367	POL_HV1BR	Human immunodeficiency virus type 1 group M subtype B	4	0.8295
Coagulation factor X	P00742	FA10_HUMAN	Homo sapiens	3	0.8290
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.8260
Valacyclovir hydrolase	Q86WA6	BPHL_HUMAN	Homo sapiens	3	0.8172
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.8033
Histone deacetylase 4	P56524	HDAC4_HUMAN	Homo sapiens	3	0.7993
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	Q04631	FNTA_RAT	Rattus norvegicus	3	0.7898
Gag-Pol polyprotein	P12497	POL_HV1N5	Human immunodeficiency virus type 1 group M subtype B	3	0.7765
Caspase-6	P55212	CASP6_HUMAN	Homo sapiens	3	0.7742
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	3	0.7704
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	4	0.7699
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7684
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7621
Focal adhesion kinase 1	Q00944	FAK1_CHICK	Gallus gallus	4	0.7616
Seminal ribonuclease	P00669	RNS_BOVIN	Bos taurus	3	0.7614
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	3	0.7580
Thymidylate synthase	P00469	TYSY_LACCA	Lacticaseibacillus casei	3	0.7551
Polyribonucleotide nucleotidyltransferase	A7ZS61	PNP_ECO24	Escherichia coli O139:H28	3	0.7533
S-adenosylmethionine decarboxylase proenzyme	P17707	DCAM_HUMAN	Homo sapiens	4	0.7500
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	Q4WP27	Q4WP27_ASPFU	Aspergillus fumigatus	3	0.7499
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	3	0.7448
Tyrosine-protein kinase Lck	P06239	LCK_HUMAN	Homo sapiens	3	0.7408
Serine/threonine-protein kinase SKY1	Q03656	SKY1_YEAST	Saccharomyces cerevisiae	3	0.7376
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	3	0.7364
Proto-oncogene tyrosine-protein kinase receptor Ret	P07949	RET_HUMAN	Homo sapiens	3	0.7297
Acetolactate synthase, chloroplastic	P17597	ILVB_ARATH	Arabidopsis thaliana	3	0.7294
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	2	0.7293
Pancreatic alpha-amylase	P04746	AMYP_HUMAN	Homo sapiens	2	0.7289
Cyclin-dependent kinase 9	P50750	CDK9_HUMAN	Homo sapiens	3	0.7218
Cell division cycle 7-related protein kinase	O00311	CDC7_HUMAN	Homo sapiens	4	0.7207
Peptidyl-prolyl cis-trans isomerase FKBP5	Q13451	FKBP5_HUMAN	Homo sapiens	3	0.7192
Gag-Pol polyprotein	P04584	POL_HV2RO	Human immunodeficiency virus type 2 subtype A	4	0.7189
Hygromycin-B 4-O-kinase	P00557	KHYB_ECOLX	Escherichia coli	3	0.7146
Pol protein	Q000H7	Q000H7_9HIV1	Human immunodeficiency virus 1	3	0.7112
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7105
cGMP-dependent 3',5'-cyclic phosphodiesterase	O00408	PDE2A_HUMAN	Homo sapiens	3	0.7101
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.7049
Neuropilin-1	O14786	NRP1_HUMAN	Homo sapiens	3	0.7038

Download SDF