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Littoraloin

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

Canonical Smiles	CC(=O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)[C@@]1(O)c2cc(COC(=O)[C@@H]([C@@H](O)C)C)cc(c2C(=O)c2c1cccc2O)O
InChI	InChI=1S/C28H32O13/c1-11(12(2)29)27(37)40-9-14-7-16-21(18(32)8-14)23(34)20-15(5-4-6-17(20)31)28(16,38)26-25(36)24(35)22(33)19(41-26)10-39-13(3)30/h4-8,11-12,19,22,24-26,29,31-33,35-36,38H,9-10H2,1-3H3/t11-,12+,19-,22-,24+,25-,26-,28+/m1/s1
InChIKey	DNJXORJQFHNALC-LKCNRVFRSA-N
Formula	C₂₈H₃₂O₁₃
HBA	13
HBD	7
MW	576.55
Rotatable Bonds	7
TPSA	220.51
LogP	-0.65
Number Rings	4
Number Aromatic Rings	2
Heavy Atom Count	41
Formal Charge	0
Fraction CSP3	0.46
Exact Mass	576.18
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Aloe littoralis	Asphodelaceae	Plantae	1429995

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: 101995377

Zinc: ZINC000238739747

Nmrshiftdb2: 70052565

No compound-protein relationship available.

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

Level: 1

Mol. Weight: 576.55 g/mol

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

Level: 0

Mol. Weight: 576.55 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 576.55 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: -5.23
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 1.89

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.71
Plasma Protein Binding: 73.81
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: 7.22
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Safe
Bee: Toxic
Bioconcentration Factor: -3.02
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.89
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 5.55
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: -3516.17
Rat (Acute): 2.62
Rat (Chronic Oral): 4.22
Fathead Minnow: 9.95
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: 540.93
Hydration Free Energy: -3.04
Log(D) at pH=7.4: 0.52
Log(P): 1.2
Log S: -3.61
Log(Vapor Pressure): -10.59
Melting Point: 164.47
pKa Acid: 5.4
pKa Basic: 5.47

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Nucleoside 2-deoxyribosyltransferase	Q8RLY5	Q8RLY5_LACHE	Lactobacillus helveticus	3	0.8572
Nucleoside 2-deoxyribosyltransferase	Q8RLY5	Q8RLY5_LACHE	Lactobacillus helveticus	3	0.8572
Peptidyl-prolyl cis-trans isomerase FKBP1A	P62942	FKB1A_HUMAN	Homo sapiens	3	0.8411
Peptidyl-prolyl cis-trans isomerase FKBP1A	P62942	FKB1A_HUMAN	Homo sapiens	3	0.8411
Xylose isomerase	P24300	XYLA_STRRU	Streptomyces rubiginosus	3	0.8277
Xylose isomerase	P24300	XYLA_STRRU	Streptomyces rubiginosus	3	0.8277
Riboflavin synthase	P0AFU8	RISA_ECOLI	Escherichia coli	3	0.7975
Riboflavin synthase	P0AFU8	RISA_ECOLI	Escherichia coli	3	0.7975
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.7799
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.7799
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7697
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7697
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7685
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7685
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7678
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7678
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7603
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7603
Maltose/maltodextrin-binding periplasmic protein	P0AEX9	MALE_ECOLI	Escherichia coli	3	0.7385
Maltose/maltodextrin-binding periplasmic protein	P0AEX9	MALE_ECOLI	Escherichia coli	3	0.7385
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7372
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7372
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7311
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7311
Corticosteroid-binding globulin	P08185	CBG_HUMAN	Homo sapiens	3	0.7298
Corticosteroid-binding globulin	P08185	CBG_HUMAN	Homo sapiens	3	0.7298
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.7288
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.7288
Thymidylate synthase	Q4JQW2	TYSY_VZVO	Varicella-zoster virus	3	0.7226
Thymidylate synthase	Q4JQW2	TYSY_VZVO	Varicella-zoster virus	3	0.7226
Mitochondrial poly(A) polymerase	F1NBW0	F1NBW0_CHICK	Gallus gallus	2	0.7221
Mitochondrial poly(A) polymerase	F1NBW0	F1NBW0_CHICK	Gallus gallus	2	0.7221
Chitinase	Q54276	Q54276_SERMA	Serratia marcescens	3	0.7210
Chitinase	Q54276	Q54276_SERMA	Serratia marcescens	3	0.7210
Lethal(3)malignant brain tumor-like protein 1	Q9Y468	LMBL1_HUMAN	Homo sapiens	3	0.7158
Lethal(3)malignant brain tumor-like protein 1	Q9Y468	LMBL1_HUMAN	Homo sapiens	3	0.7158
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	3	0.7151
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	3	0.7151
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.7133
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.7133
Nuclear receptor ROR-beta	P45446	RORB_RAT	Rattus norvegicus	2	0.7116
Nuclear receptor ROR-beta	P45446	RORB_RAT	Rattus norvegicus	2	0.7116
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7104
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7104
Chitinase B	P11797	CHIB_SERMA	Serratia marcescens	4	0.7096
Chitinase B	P11797	CHIB_SERMA	Serratia marcescens	4	0.7096
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7075
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7075
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7012
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7012

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