Elgonene F - Compound Card

Elgonene F

Select a section from the left sidebar

Elgonene F

Structure
Zoomed Structure
  • Family: Fungi - Hymenochaetaceae
  • Kingdom: Fungi
  • Class: Terpenoid
    • Subclass: Sesquiterpene
Canonical Smiles O[C@H]([C@@H]([C@@]([C@@H]1CCC(=CC1)C)(O)C)O)/C=C(/C(=O)O)\C
InChI InChI=1S/C15H24O5/c1-9-4-6-11(7-5-9)15(3,20)13(17)12(16)8-10(2)14(18)19/h4,8,11-13,16-17,20H,5-7H2,1-3H3,(H,18,19)/b10-8+/t11-,12-,13-,15+/m0/s1
InChIKey XXNHEUYPKWZRDU-KVXDWFHTSA-N
Formula C15H24O5
HBA 4
HBD 4
MW 284.35
Rotatable Bonds 5
TPSA 97.99
LogP 1.24
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 20
Formal Charge 0
Fraction CSP3 0.67
Exact Mass 284.16
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Sanghuangporus sp. Hymenochaetaceae Fungi 2267874

Showing of synonyms

  • Cheng T, Chepkirui C, et al. (2019). Sesquiterpenes from an Eastern African medicinal mushroom belonging to the genus Sanghuangporus.. Journal of Natural Products,2019,82(5),1283-1291.. [View] [PubMed]
Pubchem: 155555004

No compound-protein relationship available.

Structure

SMILES: C1=CCCCC1

Level: 0

Mol. Weight: 284.35 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.32
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.23
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-4.88

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.34
Plasma Protein Binding
63.98
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
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
5.23
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
-0.72
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.57
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.98
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
3.55
Rat (Acute)
1.79
Rat (Chronic Oral)
2.61
Fathead Minnow
3.74
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
363.15
Hydration Free Energy
-9.1
Log(D) at pH=7.4
-1.45
Log(P)
2.06
Log S
-1.55
Log(Vapor Pressure)
-9.76
Melting Point
150.7
pKa Acid
3.93
pKa Basic
7.34
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.9236
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.9236
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.9069
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.9069
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8942
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8942
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8818
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8818
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.8722
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.8722
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.8686
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.8686
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8626
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8626
Shikimate kinase P9WPY3 AROK_MYCTU Mycobacterium tuberculosis 3 0.8585
Shikimate kinase P9WPY3 AROK_MYCTU Mycobacterium tuberculosis 3 0.8585
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.8539
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.8539
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 3 0.8523
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 3 0.8523
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8452
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8452
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8353
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8353
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8232
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8232
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.8212
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.8212
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 3 0.8192
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 3 0.8192
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.8186
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.8186
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8064
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8064
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8033
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8033
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.8030
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.8030
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7997
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7997
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7922
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7922
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7905
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7905
Pyridoxal kinase, putative C4LVZ4 C4LVZ4_ENTHI Entamoeba histolytica 3 0.7829
Pyridoxal kinase, putative C4LVZ4 C4LVZ4_ENTHI Entamoeba histolytica 3 0.7829
Transcriptional regulator URE2 P23202 URE2_YEAST Saccharomyces cerevisiae 3 0.7826
Transcriptional regulator URE2 P23202 URE2_YEAST Saccharomyces cerevisiae 3 0.7826
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.7807
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.7807
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.7785
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.7785
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 3 0.7751
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 3 0.7751
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7743
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7743
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.7737
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.7737
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7734
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7734
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 3 0.7697
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 3 0.7697
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7664
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7664
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7640
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7640
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7616
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7616
N-alpha-acetyltransferase 50 Q9GZZ1 NAA50_HUMAN Homo sapiens 3 0.7578
N-alpha-acetyltransferase 50 Q9GZZ1 NAA50_HUMAN Homo sapiens 3 0.7578
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7492
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7492
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7488
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7488
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7435
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7435
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7426
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7426
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7424
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7424
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7353
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7353
3-dehydroquinate dehydratase P9WPX7 AROQ_MYCTU Mycobacterium tuberculosis 3 0.7335
3-dehydroquinate dehydratase P9WPX7 AROQ_MYCTU Mycobacterium tuberculosis 3 0.7335
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 3 0.7329
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 3 0.7329
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7309
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7309
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.7289
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.7289
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7244
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7244
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7198
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7198
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7172
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7172
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7168
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7168
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.7165
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.7165
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7139
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7139
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7132
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7132
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7080
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7080
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7074
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7074
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.7062
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.7062
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7053
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7053
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 3 0.7049
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 3 0.7049
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7037
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7037
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7028
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7028

Download SDF