Graminin D - Compound Card

Graminin D

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Graminin D

Structure
Zoomed Structure
  • Family: Fungi - Montagnulaceae
  • Kingdom: Fungi
  • Class: Lignan
Canonical Smiles CC/C=C\C=C\[C@@]1(C)OC(=C(C1=O)C(=O)OC)/C=C/C[C@@H](O)C
InChI InChI=1S/C18H24O5/c1-5-6-7-8-12-18(3)16(20)15(17(21)22-4)14(23-18)11-9-10-13(2)19/h6-9,11-13,19H,5,10H2,1-4H3/b7-6-,11-9+,12-8+/t13-,18+/m0/s1
InChIKey NFVFGQYWNSEXMI-SJJPGMDYSA-N
Formula C18H24O5
HBA 5
HBD 1
MW 320.39
Rotatable Bonds 7
TPSA 72.83
LogP 2.62
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 23
Formal Charge 0
Fraction CSP3 0.44
Exact Mass 320.16
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]

No compound-protein relationship available.

Structure

SMILES: O=C1C=COC1

Level: 0

Mol. Weight: 320.39 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.66
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.37
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.87

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.66
Plasma Protein Binding
53.18
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
2.63
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.03
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.84
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.14
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-2.65
Rat (Acute)
2.2
Rat (Chronic Oral)
2.25
Fathead Minnow
4.72
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
352.27
Hydration Free Energy
-8.51
Log(D) at pH=7.4
2.58
Log(P)
2.6
Log S
-3.38
Log(Vapor Pressure)
-5.65
Melting Point
51.28
pKa Acid
7.64
pKa Basic
3.63
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.9538
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 3 0.9415
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.9365
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.9030
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.8575
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8528
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.8473
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.8347
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 3 0.8213
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 3 0.8120
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7996
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7960
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7957
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 3 0.7952
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 3 0.7925
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7892
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 3 0.7838
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7826
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7734
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7665
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7650
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7626
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7590
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7520
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7491
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7464
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7324
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7323
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7231
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7222
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7217
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7213
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7163
Cholesterol oxidase P22637 CHOD_BREST Brevibacterium sterolicum 3 0.7129
Chitinase Q54276 Q54276_SERMA Serratia marcescens 3 0.7107
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7047
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7032
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7031
Alanine aminotransferase Q9P9M8 Q9P9M8_9EURY Pyrococcus furiosus 2 0.7008

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