Massarilactone H - Compound Card

Massarilactone H

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Massarilactone H

Structure
Zoomed Structure
  • Family: Fungi - Montagnulaceae
  • Kingdom: Fungi
  • Class: Lignan
Canonical Smiles C/C=C/[C@@H]1OC2=C([C@@H]([C@H]1O)O)C(=O)OC2=C
InChI InChI=1S/C11H12O5/c1-3-4-6-8(12)9(13)7-10(16-6)5(2)15-11(7)14/h3-4,6,8-9,12-13H,2H2,1H3/b4-3+/t6-,8-,9-/m0/s1
InChIKey ZVRUDYNVKYYNCW-JZSYEIFGSA-N
Formula C11H12O5
HBA 5
HBD 2
MW 224.21
Rotatable Bonds 1
TPSA 75.99
LogP 0.01
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 16
Formal Charge 0
Fraction CSP3 0.36
Exact Mass 224.07
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Dendrothyrium variisporum Montagnulaceae Fungi 1985348

Showing of synonyms

  • Teponno RB, Noumeur SR, et al. (2017). Furanones and anthranilic acid derivatives from the endophytic fungus Dendrothyrium variisporum. Molecules 2017, 22(10), 1674. [View] [PubMed]
Pubchem: 162861757

No compound-protein relationship available.

Structure

SMILES: O=C1OC(=C)C(=C12)OCCC2

Level: 0

Mol. Weight: 224.21 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.88
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.36
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.75

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.62
Plasma Protein Binding
27.87
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
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
3.0
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.55
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.66
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.65
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
-0.13
Rat (Acute)
1.89
Rat (Chronic Oral)
2.46
Fathead Minnow
4.04
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
316.84
Hydration Free Energy
-12.62
Log(D) at pH=7.4
0.09
Log(P)
0.2
Log S
-1.78
Log(Vapor Pressure)
-7.27
Melting Point
147.76
pKa Acid
5.56
pKa Basic
3.72
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.8641
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 3 0.8027
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.7848
Phospholipase A2 P00593 PA21B_BOVIN Bos taurus 3 0.7641
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 3 0.7378
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7125
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 2 0.7115
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 3 0.7093

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