Acetylmaesaquinone - Compound Card

Acetylmaesaquinone

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Acetylmaesaquinone

Family: Plantae - Myrsinaceae
Kingdom: Plantae
Class: Quinone
- Subclass: Benzoquinone

Canonical Smiles	CCCC/C=C/CCCCCCCCCCCCCC1=C(OC(=O)C)C(=O)C(=C(C1=O)OC(=O)C)C
InChI	InChI=1S/C30H46O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-28(34)29(35-24(3)31)23(2)27(33)30(26)36-25(4)32/h8-9H,5-7,10-22H2,1-4H3/b9-8+
InChIKey	WWMVMNZGTFXPEL-CMDGGOBGSA-N
Formula	C₃₀H₄₆O₆
HBA	6
HBD	0
MW	502.69
Rotatable Bonds	19
TPSA	86.74
LogP	7.61
Number Rings	1
Number Aromatic Rings	0
Heavy Atom Count	36
Formal Charge	0
Fraction CSP3	0.67
Exact Mass	502.33
Number of Lipinski Rule Violations	2

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Maesa lanceolata	Myrsinaceae	Plantae	992730

Showing of synonyms

Midiwo JO, Arot LM, et al. (1988). Distribution of benzoquinone pigments in Kenyan Myrsinaceae.. Bulletin of the Chemical Society of Ethiopia,1988,2(2),83-85. [View] [PubMed]

Pubchem: 6387258

No compound-protein relationship available.

SMILES: O=C1C=CC(=O)C=C1

Level: 0

Mol. Weight: 502.69 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.64
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.59
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: -3.46

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 1.79
Plasma Protein Binding: 33.67
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Inhibitor
CYP 1A2 Substrate: Non-Substrate
CYP 2C19 Inhibitor: Non-Inhibitor
CYP 2C19 Substrate: Non-Substrate
CYP 2C9 Inhibitor: 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: 0.17
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 455.03
Hydration Free Energy: -2.61
Log(D) at pH=7.4: 4.74
Log(P): 9.16
Log S: -5.29
Log(Vapor Pressure): -8.31
Melting Point: 31.27
pKa Acid: 7.77
pKa Basic: 3.39

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Trichothecene 15-O-acetyltransferase TRI3	Q9C1B7	TRI3_FUSSP	Fusarium sporotrichioides	3	0.9423
Trichothecene 15-O-acetyltransferase TRI3	Q9C1B7	TRI3_FUSSP	Fusarium sporotrichioides	3	0.9423
Adenylate cyclase type 5	P30803	ADCY5_CANLF	Canis lupus familiaris	3	0.7550
Adenylate cyclase type 5	P30803	ADCY5_CANLF	Canis lupus familiaris	3	0.7550
Reaction center protein L chain	P0C0Y7	RCEH_RHOSH	Rhodobacter sphaeroides	3	0.7403
Reaction center protein L chain	P0C0Y7	RCEH_RHOSH	Rhodobacter sphaeroides	3	0.7403
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	2	0.7140
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	2	0.7140
Adenylate cyclase type 5	P30803	ADCY5_CANLF	Canis lupus familiaris	3	0.7113
Adenylate cyclase type 5	P30803	ADCY5_CANLF	Canis lupus familiaris	3	0.7113
Carbonic anhydrase 1	P00915	CAH1_HUMAN	Homo sapiens	2	0.7040
Carbonic anhydrase 1	P00915	CAH1_HUMAN	Homo sapiens	2	0.7040
thiamine diphosphokinase	Q82ZE3	Q82ZE3_ENTFA	Enterococcus faecalis	2	0.7020
thiamine diphosphokinase	Q82ZE3	Q82ZE3_ENTFA	Enterococcus faecalis	2	0.7020