Phellidine D - Compound Card

Phellidine D

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Phellidine D

Structure
Zoomed Structure
  • Family: Fungi - Hymenochaetaceae
  • Kingdom: Fungi
  • Class: Terpenoid
    • Subclass: Sesquiterpene
Canonical Smiles OC(=O)/C=C(/[C@@H](C[C@@H]1C(=C)CCCC1(C)C)O)\C
InChI InChI=1S/C15H24O3/c1-10-6-5-7-15(3,4)12(10)9-13(16)11(2)8-14(17)18/h8,12-13,16H,1,5-7,9H2,2-4H3,(H,17,18)/b11-8+/t12-,13-/m1/s1
InChIKey PCFIOAAUTRUKGX-NALFIARHSA-N
Formula C15H24O3
HBA 2
HBD 2
MW 252.35
Rotatable Bonds 4
TPSA 57.53
LogP 3.15
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 18
Formal Charge 0
Fraction CSP3 0.67
Exact Mass 252.17
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: C=C1CCCCC1

Level: 0

Mol. Weight: 252.35 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.04
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.44
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.2

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.61
Plasma Protein Binding
69.98
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
Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
2.57
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.44
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
-0.01
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.13
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
0.59
Rat (Acute)
2.26
Rat (Chronic Oral)
1.86
Fathead Minnow
3.98
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
307.9
Hydration Free Energy
-8.98
Log(D) at pH=7.4
-0.03
Log(P)
3.89
Log S
-3.07
Log(Vapor Pressure)
-6.8
Melting Point
141.69
pKa Acid
3.82
pKa Basic
7.42
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.9219
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.9219
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.8647
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.8647
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8538
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8538
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8461
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8461
Branched-chain-amino-acid aminotransferase, mitochondrial O15382 BCAT2_HUMAN Homo sapiens 3 0.8185
Branched-chain-amino-acid aminotransferase, mitochondrial O15382 BCAT2_HUMAN Homo sapiens 3 0.8185
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 4 0.8163
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 4 0.8163
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.8073
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.8073
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8007
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8007
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7913
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7913
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7776
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7776
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 3 0.7706
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 3 0.7706
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7631
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7631
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7626
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7626
Vitamin D3 dihydroxylase P18326 CPXE_STRGO Streptomyces griseolus 3 0.7578
Vitamin D3 dihydroxylase P18326 CPXE_STRGO Streptomyces griseolus 3 0.7578
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7565
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7565
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7474
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7474
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 3 0.7450
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 3 0.7450
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7400
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7400
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7355
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7355
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 3 0.7304
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 3 0.7304
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7302
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7302
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7278
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7278
Vitamin D3 dihydroxylase P18326 CPXE_STRGO Streptomyces griseolus 3 0.7263
Vitamin D3 dihydroxylase P18326 CPXE_STRGO Streptomyces griseolus 3 0.7263
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7250
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7250
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7226
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7226
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7224
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7224
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7219
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7219
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7212
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7212
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7207
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7207
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7205
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7205
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7197
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7197
Camphor 5-monooxygenase P00183 CPXA_PSEPU Pseudomonas putida 3 0.7148
Camphor 5-monooxygenase P00183 CPXA_PSEPU Pseudomonas putida 3 0.7148
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7126
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7126
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7124
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7124
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7082
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7082
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7069
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7069
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7068
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7068
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7066
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7066
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7063
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7063
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7055
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7055
Carboxyethyl-arginine beta-lactam-synthase P0DJQ7 BLS_STRCL Streptomyces clavuligerus 2 0.7054
Carboxyethyl-arginine beta-lactam-synthase P0DJQ7 BLS_STRCL Streptomyces clavuligerus 2 0.7054
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7040
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7040
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7028
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7028
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7026
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7026
Lactaldehyde dehydrogenase P25553 ALDA_ECOLI Escherichia coli 3 0.7016
Lactaldehyde dehydrogenase P25553 ALDA_ECOLI Escherichia coli 3 0.7016
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7015
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7015
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7003
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7003

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