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Sparinaritin

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

Canonical Smiles	Oc1cc2O[C@@H](c3ccc(c(c3)Oc3cc(ccc3O)c3oc4cc(O)cc(c4c(=O)c3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)[C@@H](C(=O)c2c(c1)O)O[C@@H]1C[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI	InChI=1S/C43H42O20/c1-14-7-28(33(52)36(55)31(14)50)62-41-34(53)29-22(48)10-18(44)12-26(29)60-39(41)16-3-5-20(46)24(8-16)59-25-9-17(4-6-21(25)47)40-42(63-43-38(57)37(56)32(51)15(2)58-43)35(54)30-23(49)11-19(45)13-27(30)61-40/h3-6,8-15,28,31-33,36-39,41,43-52,55-57H,7H2,1-2H3/t14-,15+,28-,31+,32+,33+,36-,37-,38-,39+,41-,43+/m1/s1
InChIKey	DJQRQTZGEVFYCW-LPNNIUOSSA-N
Formula	C₄₃H₄₂O₂₀
HBA	20
HBD	12
MW	878.79
Rotatable Bonds	8
TPSA	336.19
LogP	1.88
Number Rings	8
Number Aromatic Rings	5
Heavy Atom Count	63
Formal Charge	0
Fraction CSP3	0.35
Exact Mass	878.23
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Parinari hypochrysea	Chrysobalanaceae	Plantae	82156

Showing of synonyms

Adjapmoh M, Toze F, et al. (2016). A new ceramide and biflavonoid from the leaves of Parinari hypochrysea (Chrysobalanaceae).. Natural Product Communications, 2016, 11(5), 615-620. [View] [PubMed]

No compound-protein relationship available.

SMILES: O1CCCCC1Oc(c2=O)c(oc(c23)cccc3)-c4cc(ccc4)Oc(ccc5)cc5C(Oc(c67)cccc7)C(C6=O)OC8CCCCC8

Level: 5

Mol. Weight: 878.79 g/mol

SMILES: O1CCCCC1Oc(c2=O)c(oc(c23)cccc3)-c4cc(ccc4)Oc(ccc5)cc5C(CC6=O)Oc(c67)cccc7

Level: 4

Mol. Weight: 878.79 g/mol

SMILES: c1cccc(c12)oc(cc2=O)-c3cc(ccc3)Oc(ccc4)cc4C(Oc(c56)cccc6)C(C5=O)OC7CCCCC7

Level: 4

Mol. Weight: 878.79 g/mol

SMILES: c1cccc(c12)oc(cc2=O)-c3cc(ccc3)Oc(ccc4)cc4C(CC5=O)Oc(c56)cccc6

Level: 3

Mol. Weight: 878.79 g/mol

SMILES: C1CCCCC1OC(C2=O)C(Oc(c23)cccc3)c4cc(ccc4)Oc5ccccc5

Level: 3

Mol. Weight: 878.79 g/mol

SMILES: O1CCCCC1Oc(c2=O)c(oc(c23)cccc3)-c4cc(ccc4)Oc5ccccc5

Level: 3

Mol. Weight: 878.79 g/mol

SMILES: c1cccc(c12)OC(c3ccccc3)C(C2=O)OC4CCCCC4

Level: 2

Mol. Weight: 878.79 g/mol

SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCCO4

Level: 2

Mol. Weight: 878.79 g/mol

SMILES: c1cccc(c12)OC(CC2=O)c3cc(ccc3)Oc4ccccc4

Level: 2

Mol. Weight: 878.79 g/mol

SMILES: c1cccc(c12)oc(cc2=O)-c3cc(ccc3)Oc4ccccc4

Level: 2

Mol. Weight: 878.79 g/mol

SMILES: c1cccc(c12)OCC(C2=O)OC3CCCCC3

Level: 1

Mol. Weight: 878.79 g/mol

SMILES: c1cccc(c12)occ(c2=O)OC3CCCCO3

Level: 1

Mol. Weight: 878.79 g/mol

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

Level: 1

Mol. Weight: 878.79 g/mol

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

Level: 1

Mol. Weight: 878.79 g/mol

SMILES: c1ccccc1Oc2ccccc2

Level: 1

Mol. Weight: 878.79 g/mol

SMILES: c1cccc(c12)OCCC2=O

Level: 0

Mol. Weight: 878.79 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 878.79 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 878.79 g/mol

SMILES: C1CCCCC1

Level: 0

Mol. Weight: 878.79 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 878.79 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.52
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 1171.870
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 153994.36

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.820
Plasma Protein Binding: 73.42
Steady State Volume of Distribution: -

Metabolism

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

Excretion

Clearance: 9.690
Organic Cation Transporter 2: Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Toxic
Bee: Toxic
Bioconcentration Factor: -3576.570
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.990
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 4.180
Micronucleos: Toxic
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: -279488383.940
Rat (Acute): 2.630
Rat (Chronic Oral): 4.790
Fathead Minnow: 352803.120
Respiratory Disease: Safe
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 31426364.730
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -3.630
Log(P): 3.06
Log S: -6.93
Log(Vapor Pressure): -1034790.03
Melting Point: 269.27
pKa Acid: -7487.43
pKa Basic: -34.58

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.9011
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.8719
Dihydrofolate reductase	P00378	DYR_CHICK	Gallus gallus	3	0.7946
Toxoflavin degrading enzyme	E3SET7	E3SET7_PAEPO	Paenibacillus polymyxa	3	0.7778
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7712
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.7614
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7523
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7445
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	3	0.7211

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