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Microdontin

Family: Plantae - Asphodelaceae
Kingdom: Plantae
Class: Quinone
- Subclass: Isochromen-1-One

Canonical Smiles	OCc1cc(O)c2c(c1)C(C)(C1O[C@@H](COC(=O)/C=C/c3ccc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O)c1c(C2=O)c(O)ccc1
InChI	InChI=1S/C31H30O11/c1-31(18-3-2-4-20(34)24(18)27(38)25-19(31)11-16(13-32)12-21(25)35)30-29(40)28(39)26(37)22(42-30)14-41-23(36)10-7-15-5-8-17(33)9-6-15/h2-12,22,26,28-30,32-35,37,39-40H,13-14H2,1H3/b10-7+/t22-,26-,28+,29-,30?,31?/m0/s1
InChIKey	VZGSSLNWEFGKFM-XNYBVMJWSA-N
Formula	C₃₁H₃₀O₁₁
HBA	11
HBD	7
MW	578.57
Rotatable Bonds	6
TPSA	194.21
LogP	1.25
Number Rings	5
Number Aromatic Rings	3
Heavy Atom Count	42
Formal Charge	0
Fraction CSP3	0.29
Exact Mass	578.18
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Aloe sinkatana	Asphodelaceae	Plantae	210945
2	Aloe sinkatana	Asphodelaceae	Plantae	210945

Showing of synonyms

ELhassan GOM, Adhikari A, et al. (2011). Phytochemical and biological studies on Aloe sinkatana Berger. The 14th NAPRECA Symposium and AAMPS Ethnoveterinary Medicine Symposium, At Nairobi, Kenya. August 2011. [View]
ELhassan GOM, Adhikari A, et al. (2012). Phytochemistry and antiglycation activity of Aloe sinkatana Reynolds. Phytochemistry Letters,2012,5(4),725-728. [View]

Pubchem: 162817002

Nmrshiftdb2: 70063735

No compound-protein relationship available.

SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)C(c(c34)cccc4)c5c(C3=O)cccc5

Level: 2

Mol. Weight: 578.57 g/mol

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

Level: 1

Mol. Weight: 578.57 g/mol

SMILES: O1CCCCC1COC(=O)C=Cc2ccccc2

Level: 1

Mol. Weight: 578.57 g/mol

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

Level: 0

Mol. Weight: 578.57 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 578.57 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 578.57 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.55
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -4.98
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 5.38

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.81
Plasma Protein Binding: 64.86
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: 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: 9.58
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Safe
Bee: Toxic
Bioconcentration Factor: -2.13
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 1.01
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 5.88
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: -10231.83
Rat (Acute): 2.49
Rat (Chronic Oral): 4.41
Fathead Minnow: 24.9
Respiratory Disease: Safe
Skin Sensitisation: Safe
SR-ARE: Toxic
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 470.84
Hydration Free Energy: -2.96
Log(D) at pH=7.4: 1.93
Log(P): 3.37
Log S: -4.47
Log(Vapor Pressure): -11.92
Melting Point: 184.69
pKa Acid: 6.66
pKa Basic: 4.6

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Dihydrofolate reductase	P00378	DYR_CHICK	Gallus gallus	3	0.8708
Dihydrofolate reductase	P00378	DYR_CHICK	Gallus gallus	3	0.8708
Cytidine and deoxycytidylate deaminase zinc-binding region	Q82Y41	Q82Y41_NITEU	Nitrosomonas europaea	4	0.8640
Cytidine and deoxycytidylate deaminase zinc-binding region	Q82Y41	Q82Y41_NITEU	Nitrosomonas europaea	4	0.8640
Streptogramin A acetyltransferase	P50870	VATD_ENTFC	Enterococcus faecium	3	0.8525
Streptogramin A acetyltransferase	P50870	VATD_ENTFC	Enterococcus faecium	3	0.8525
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	4	0.8509
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	4	0.8509
Proto-oncogene tyrosine-protein kinase Src	P00523	SRC_CHICK	Gallus gallus	3	0.8316
Proto-oncogene tyrosine-protein kinase Src	P00523	SRC_CHICK	Gallus gallus	3	0.8316
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	4	0.8208
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	4	0.8208
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	3	0.8109
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	3	0.8109
Flavoredoxin	Q72HI0	Q72HI0_THET2	Thermus thermophilus	3	0.8098
Flavoredoxin	Q72HI0	Q72HI0_THET2	Thermus thermophilus	3	0.8098
Mitogen-activated protein kinase 1	P28482	MK01_HUMAN	Homo sapiens	3	0.8064
Mitogen-activated protein kinase 1	P28482	MK01_HUMAN	Homo sapiens	3	0.8064
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	4	0.8062
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	4	0.8062
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.7965
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.7965
NADPH-dependent oxidoreductase 2-alkenal reductase	Q39172	AER_ARATH	Arabidopsis thaliana	3	0.7842
NADPH-dependent oxidoreductase 2-alkenal reductase	Q39172	AER_ARATH	Arabidopsis thaliana	3	0.7842
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	3	0.7680
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	3	0.7680
Pantothenate synthetase	P9WIL5	PANC_MYCTU	Mycobacterium tuberculosis	3	0.7533
Pantothenate synthetase	P9WIL5	PANC_MYCTU	Mycobacterium tuberculosis	3	0.7533
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.7530
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.7530
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7443
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7443
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	4	0.7424
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	4	0.7424
Glycogen synthase	Q9V2J8	Q9V2J8_PYRAB	Pyrococcus abyssi	3	0.7360
Glycogen synthase	Q9V2J8	Q9V2J8_PYRAB	Pyrococcus abyssi	3	0.7360
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	Q9Y233	PDE10_HUMAN	Homo sapiens	3	0.7297
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	Q9Y233	PDE10_HUMAN	Homo sapiens	3	0.7297
Gag-Pol polyprotein	P05896	POL_SIVM1	Simian immunodeficiency virus	3	0.7271
Gag-Pol polyprotein	P05896	POL_SIVM1	Simian immunodeficiency virus	3	0.7271
Thymidylate synthase	P00469	TYSY_LACCA	Lacticaseibacillus casei	3	0.7243
Thymidylate synthase	P00469	TYSY_LACCA	Lacticaseibacillus casei	3	0.7243
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	2	0.7237
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	2	0.7237
Cyclin-dependent kinase 9	P50750	CDK9_HUMAN	Homo sapiens	3	0.7206
Cyclin-dependent kinase 9	P50750	CDK9_HUMAN	Homo sapiens	3	0.7206
Nitric oxide synthase 1	P29476	NOS1_RAT	Rattus norvegicus	3	0.7183
Nitric oxide synthase 1	P29476	NOS1_RAT	Rattus norvegicus	3	0.7183
Virulence sensor histidine kinase PhoQ	P0DM80	PHOQ_SALTY	Salmonella typhimurium	4	0.7180
Virulence sensor histidine kinase PhoQ	P0DM80	PHOQ_SALTY	Salmonella typhimurium	4	0.7180
Homoserine dehydrogenase	P31116	DHOM_YEAST	Saccharomyces cerevisiae	3	0.7177
Homoserine dehydrogenase	P31116	DHOM_YEAST	Saccharomyces cerevisiae	3	0.7177
Purine nucleoside phosphorylase DeoD-type	O34925	DEOD_BACSU	Bacillus subtilis	3	0.7150
Purine nucleoside phosphorylase DeoD-type	O34925	DEOD_BACSU	Bacillus subtilis	3	0.7150
Mitochondrial poly(A) polymerase	F1NBW0	F1NBW0_CHICK	Gallus gallus	2	0.7142
Mitochondrial poly(A) polymerase	F1NBW0	F1NBW0_CHICK	Gallus gallus	2	0.7142
Proto-oncogene tyrosine-protein kinase Src	P00523	SRC_CHICK	Gallus gallus	3	0.7098
Proto-oncogene tyrosine-protein kinase Src	P00523	SRC_CHICK	Gallus gallus	3	0.7098
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7090
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7090
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7089
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7089
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7072
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7072
UTP-monosaccharide-1-phosphate uridylyltransferase	D3G6S4	D3G6S4_LEIMA	Leishmania major	3	0.7029
UTP-monosaccharide-1-phosphate uridylyltransferase	D3G6S4	D3G6S4_LEIMA	Leishmania major	3	0.7029

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