7-(E)-but-2-enyl-3,4-dihydro-6,8-dihydroxy-(3R)-(E)-pent-3-enylisochromen-1-one-6-sulphate - Compound Card

7-(E)-but-2-enyl-3,4-dihydro-6,8-dihydroxy-(3R)-(E)-pent-3-enylisochromen-1-one-6-sulphate

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7-(E)-but-2-enyl-3,4-dihydro-6,8-dihydroxy-(3R)-(E)-pent-3-enylisochromen-1-one-6-sulphate

Structure
Zoomed Structure
  • Family: Fungi - Nectriaceae
  • Kingdom: Fungi
  • Class: Chromene
    • Subclass: Isochromene Derivative
Canonical Smiles C/C=C/CC[C@H]1OC(=O)c2c(C1)cc(c(c2O)C/C=C/C)OS(=O)(=O)O
InChI InChI=1S/C18H22O7S/c1-3-5-7-8-13-10-12-11-15(25-26(21,22)23)14(9-6-4-2)17(19)16(12)18(20)24-13/h3-6,11,13,19H,7-10H2,1-2H3,(H,21,22,23)/b5-3+,6-4+/t13-/m1/s1
InChIKey YPYAEIQRFPSUCZ-ORQLPXSXSA-N
Formula C18H22O7S
HBA 6
HBD 2
MW 382.43
Rotatable Bonds 7
TPSA 110.13
LogP 3.13
Number Rings 2
Number Aromatic Rings 1
Heavy Atom Count 26
Formal Charge 0
Fraction CSP3 0.39
Exact Mass 382.11
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Fusarium sp. Nectriaceae Fungi 29916

Showing of synonyms

  • Kongue Tatong M, Talontsi F, et al. (2014). Banchromene and other secondary metabolites from the endophytic fungus Fusarium sp. obtained from Piper guineense inhibit the motility of phytopathogenic Plasmopara viticola zoospores. Tetrahedron Letters, 2014, 55(30), 4057-4061. [View]
Pubchem: 102512503

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)CCOC2=O

Level: 0

Mol. Weight: 382.43 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.37
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.03
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.17

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.94
Plasma Protein Binding
65.75
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
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
3.67
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.32
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.01
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.24
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
1.79
Rat (Acute)
1.76
Rat (Chronic Oral)
2.59
Fathead Minnow
4.59
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
421.23
Hydration Free Energy
-7.36
Log(D) at pH=7.4
1.13
Log(P)
2.97
Log S
-2.06
Log(Vapor Pressure)
-9.42
Melting Point
139.74
pKa Acid
6.44
pKa Basic
4.94
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
2-phospho-L-lactate transferase Q8PVT6 COFD_METMA Methanosarcina mazei 3 0.9367
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.8855
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8753
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 3 0.8749
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.8250
Polymerase acidic protein Q5EP34 Q5EP34_9INFA Influenza A virus 3 0.8245
Protocatechuate 3,4-dioxygenase beta chain P00437 PCXB_PSEPU Pseudomonas putida 3 0.7972
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 2 0.7929
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.7890
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 3 0.7800
Methionine aminopeptidase 2 P50579 MAP2_HUMAN Homo sapiens 3 0.7766
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 3 0.7523
Peptide deformylase 1B, chloroplastic/mitochondrial Q9FUZ2 DEF1B_ARATH Arabidopsis thaliana 3 0.7481
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7452
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.7395
Protocatechuate 3,4-dioxygenase beta chain P00437 PCXB_PSEPU Pseudomonas putida 3 0.7395
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.7335
2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase Q84HC8 NCSB1_STRCZ Streptomyces carzinostaticus 3 0.7249
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 2 0.7223
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 3 0.7191
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 2 0.7172
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.7138
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 3 0.7034
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 2 0.7024

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