Phellidine E - Compound Card

Phellidine E

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Phellidine E

Structure
Zoomed Structure
  • Family: Fungi - Hymenochaetaceae
  • Kingdom: Fungi
  • Class: Terpenoid
    • Subclass: Sesquiterpene
Canonical Smiles OC(=O)/C=C(/[C@H]1O[C@@H]1[C@@H]1C(=C)CCCC1(C)C)\C
InChI InChI=1S/C15H22O3/c1-9-6-5-7-15(3,4)12(9)14-13(18-14)10(2)8-11(16)17/h8,12-14H,1,5-7H2,2-4H3,(H,16,17)/b10-8+/t12-,13+,14+/m0/s1
InChIKey WXSWBWVLEUINTC-UUWGMJMLSA-N
Formula C15H22O3
HBA 2
HBD 1
MW 250.34
Rotatable Bonds 3
TPSA 49.83
LogP 3.17
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 18
Formal Charge 0
Fraction CSP3 0.67
Exact Mass 250.16
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Sanghuangporus sp. Hymenochaetaceae Fungi 2267874

Showing of synonyms

  • Chepkirui C, Cheng T, et al. (2018). An unprecedented spiro [furan-2,1’-indene]-3-one derivative and other nematicidal and antimicrobial metabolites from Sanghuangporus sp. (Hymenochaetaceae, Basidiomycota) collected in Kenya. Phytochemistry Letters,2018,25,141-146.. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: O1CC1C(C2=C)CCCC2

Level: 1

Mol. Weight: 250.34 g/mol

Structure

SMILES: C=C1CCCCC1

Level: 0

Mol. Weight: 250.34 g/mol

Structure

SMILES: C1CO1

Level: 0

Mol. Weight: 250.34 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.01
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.69
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.55

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.36
Plasma Protein Binding
40.23
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
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
11.08
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.01
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.11
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.47
Micronucleos
Safe
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
3.14
Rat (Acute)
2.14
Rat (Chronic Oral)
1.99
Fathead Minnow
4.0
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
330.94
Hydration Free Energy
-7.54
Log(D) at pH=7.4
0.16
Log(P)
4.01
Log S
-3.42
Log(Vapor Pressure)
-5.92
Melting Point
103.18
pKa Acid
4.21
pKa Basic
6.32
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8753
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8753
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.8275
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.8275
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.8230
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.8230
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.8177
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.8177
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 3 0.8166
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 3 0.8166
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.8142
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.8142
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8051
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8051
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.8044
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.8044
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.7819
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.7819
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7810
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7810
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.7785
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.7785
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7752
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7752
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7720
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7720
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7680
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7680
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7646
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7646
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7642
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7642
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7639
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7639
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7568
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7568
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7505
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7505
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7491
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7491
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7400
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7400
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7377
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7377
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7347
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7347
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7333
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7333
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7289
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7289
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7176
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7176
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7120
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7120
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7100
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7100
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7093
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7093
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 3 0.7048
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 3 0.7048
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7033
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7033

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