Hydroxy neovasinin - Compound Card

Hydroxy neovasinin

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Hydroxy neovasinin

Structure
Zoomed Structure
  • Family: Fungi - Trichocomaceae
  • Kingdom: Fungi
  • Class: Lignan
Canonical Smiles C[C@@H]([C@H](/C=C(/[C@H]1OCc2c([C@@]1(C)O)oc(=O)c(c2O)C)\C)C)O
InChI InChI=1S/C17H24O6/c1-8(11(4)18)6-9(2)14-17(5,21)15-12(7-22-14)13(19)10(3)16(20)23-15/h6,8,11,14,18-19,21H,7H2,1-5H3/b9-6+/t8-,11-,14+,17-/m0/s1
InChIKey YPVPXINVSPPRIQ-XRKQRGLRSA-N
Formula C17H24O6
HBA 6
HBD 3
MW 324.37
Rotatable Bonds 3
TPSA 100.13
LogP 1.72
Number Rings 2
Number Aromatic Rings 1
Heavy Atom Count 23
Formal Charge 0
Fraction CSP3 0.59
Exact Mass 324.16
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Aspergillus japonicus Trichocomaceae Fungi 34381

Showing of synonyms

  • Jouda JB, Fopossi JD, et al. (2017). Secondary metabolites from Aspergillus japonicus CAM231, an endophytic fungus associated with Garcinia preussii.. Natural product research,2017, 31(8), 861-869. [View] [PubMed]
Pubchem: 139591613
Nmrshiftdb2: 70109570

No compound-protein relationship available.

Structure

SMILES: C1OCCc(c12)oc(=O)cc2

Level: 0

Mol. Weight: 324.37 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.75
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.42
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.42

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.53
Plasma Protein Binding
64.95
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
5.63
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.55
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.21
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.97
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
-0.12
Rat (Acute)
3.19
Rat (Chronic Oral)
2.01
Fathead Minnow
4.11
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
380.59
Hydration Free Energy
-11.38
Log(D) at pH=7.4
0.72
Log(P)
1.23
Log S
-2.57
Log(Vapor Pressure)
-7.4
Melting Point
161.27
pKa Acid
6.59
pKa Basic
5.62
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Gentisate 1,2-dioxygenase Q67FT0 Q67FT0_PSESE Pseudaminobacter salicylatoxidans 3 0.9481
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.9287
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial Q33862 Q33862_ASCSU Ascaris suum 3 0.9185
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.8459
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.8183
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 3 0.8180
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 3 0.8000
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.7822
TDP-4-oxo-6-deoxy-alpha-D-glucose-3,4-oxoisomerase Q6T1W8 FDTA_ANETH Aneurinibacillus thermoaerophilus 3 0.7795
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7601
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.7545
Norsolorinic acid synthase Q12053 AFLC_ASPPU Aspergillus parasiticus 3 0.7544
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 3 0.7532
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7499
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.7470
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7396
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7362
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.7340
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7286
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7268
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7260
WxcM-like protein Q12KT8 Q12KT8_SHEDO Shewanella denitrificans 3 0.7222
Odorant-binding protein P81245 OBP_PIG Sus scrofa 3 0.7215
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7181
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7095
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7095
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7094
Dicamba O-demethylase, oxygenase component Q5S3I3 DDMC_STEMA Stenotrophomonas maltophilia 3 0.7089
Glutathione S-transferase A1 P08263 GSTA1_HUMAN Homo sapiens 2 0.7084
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 3 0.7083
Multidrug transporter MdfA P0AEY8 MDFA_ECOLI Escherichia coli 3 0.7007
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7007
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.7003

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