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Homonataloin

Family: Plantae - Asphodelaceae
Kingdom: Plantae
Class: Quinone
- Subclass: Anthrone

Canonical Smiles	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)C1c2cc(C)cc(c2C(=O)c2c1ccc(c2OC)O)O
InChI	InChI=1S/C22H24O9/c1-8-5-10-14(22-20(29)19(28)17(26)13(7-23)31-22)9-3-4-11(24)21(30-2)16(9)18(27)15(10)12(25)6-8/h3-6,13-14,17,19-20,22-26,28-29H,7H2,1-2H3/t13-,14?,17-,19+,20-,22+/m1/s1
InChIKey	RVKRJABUQLMQNO-FCURCJOESA-N
Formula	C₂₂H₂₄O₉
HBA	9
HBD	6
MW	432.43
Rotatable Bonds	3
TPSA	156.91
LogP	-0.07
Number Rings	4
Number Aromatic Rings	2
Heavy Atom Count	31
Formal Charge	0
Fraction CSP3	0.41
Exact Mass	432.14
Number of Lipinski Rule Violations	1

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Aloe jacksonii	Asphodelaceae	Plantae	1080450

Showing of synonyms

Dagne E. (1996). Review of the chemistry of Aloes of Africa. Bulletin of the Chemical Society of Ethiopia,1996,10(1),89-103. [View] [PubMed]

Pubchem: 23786315

No compound-protein relationship available.

SMILES: O1CCCCC1C(c(c23)cccc3)c4c(C2=O)cccc4

Level: 1

Mol. Weight: 432.43 g/mol

SMILES: c1cccc(c12)Cc3c(C2=O)cccc3

Level: 0

Mol. Weight: 432.43 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 432.43 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.68
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -5.460
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: -0.73

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.850
Plasma Protein Binding: 78.63
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: Non-Inhibitor

Excretion

Clearance: 12.030
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Safe
Bee: Toxic
Bioconcentration Factor: -1.410
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.760
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 4.950
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: -42.800
Rat (Acute): 2.540
Rat (Chronic Oral): 4.050
Fathead Minnow: 3.960
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 555.970
Hydration Free Energy: -6.940
Log(D) at pH=7.4: 0.450
Log(P): 1.16
Log S: -3.82
Log(Vapor Pressure): -11.1
Melting Point: 190.51
pKa Acid: 5.02
pKa Basic: 6.13

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	4	0.8518
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	4	0.8518
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	3	0.8171
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	3	0.8171
Calmodulin	P62157	CALM_BOVIN	Bos taurus	3	0.7778
Calmodulin	P62157	CALM_BOVIN	Bos taurus	3	0.7778
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.7719
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.7719
Transcriptional regulator, PadR-like family	A2RI36	A2RI36_LACLM	Lactococcus lactis subsp. cremoris	3	0.7414
Transcriptional regulator, PadR-like family	A2RI36	A2RI36_LACLM	Lactococcus lactis subsp. cremoris	3	0.7414
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	4	0.7292
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	4	0.7292
Riboflavin synthase	P0AFU8	RISA_ECOLI	Escherichia coli	3	0.7287
Riboflavin synthase	P0AFU8	RISA_ECOLI	Escherichia coli	3	0.7287
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7225
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7225
Prostaglandin E synthase 2	Q9N0A4	PGES2_MACFA	Macaca fascicularis	3	0.7146
Prostaglandin E synthase 2	Q9N0A4	PGES2_MACFA	Macaca fascicularis	3	0.7146
Cytosolic purine 5'-nucleotidase	P49902	5NTC_HUMAN	Homo sapiens	2	0.7085
Cytosolic purine 5'-nucleotidase	P49902	5NTC_HUMAN	Homo sapiens	2	0.7085
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7023
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7023

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