Elgonene G - Compound Card

Elgonene G

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Elgonene G

Structure
Zoomed Structure
  • Family: Fungi - Hymenochaetaceae
  • Kingdom: Fungi
  • Class: Terpenoid
    • Subclass: Sesquiterpene
Canonical Smiles CC1=CC[C@@H](CC1)[C@@]1(C)O[C@@H]1[C@H]1C=C(C(=O)O1)C
InChI InChI=1S/C15H20O3/c1-9-4-6-11(7-5-9)15(3)13(18-15)12-8-10(2)14(16)17-12/h4,8,11-13H,5-7H2,1-3H3/t11-,12+,13+,15+/m0/s1
InChIKey WYCFKVRSOJHLEK-KYEXWDHISA-N
Formula C15H20O3
HBA 3
HBD 0
MW 248.32
Rotatable Bonds 2
TPSA 38.83
LogP 2.76
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 18
Formal Charge 0
Fraction CSP3 0.67
Exact Mass 248.14
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]

No compound-protein relationship available.

Structure

SMILES: O=C1C=CC(O1)C2C(O2)C3CC=CCC3

Level: 2

Mol. Weight: 248.32 g/mol

Structure

SMILES: O1CC1C(O2)C=CC2=O

Level: 1

Mol. Weight: 248.32 g/mol

Structure

SMILES: O1CC1C2CC=CCC2

Level: 1

Mol. Weight: 248.32 g/mol

Structure

SMILES: O=C1C=CCO1

Level: 0

Mol. Weight: 248.32 g/mol

Structure

SMILES: C1=CCCCC1

Level: 0

Mol. Weight: 248.32 g/mol

Structure

SMILES: C1CO1

Level: 0

Mol. Weight: 248.32 g/mol

Antimicrobial

Absorption

Caco-2 (logPapp)
-5.01
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.63
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.97

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.33
Plasma Protein Binding
17.05
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
13.8
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.07
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.17
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.38
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
0.49
Rat (Acute)
1.78
Rat (Chronic Oral)
1.44
Fathead Minnow
3.93
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
336.39
Hydration Free Energy
-4.54
Log(D) at pH=7.4
2.1
Log(P)
3.28
Log S
-3.63
Log(Vapor Pressure)
-4.06
Melting Point
57.24
pKa Acid
6.41
pKa Basic
4.73
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.9737
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.9737
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9046
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9046
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.8945
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.8945
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8940
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8940
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8925
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8925
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8884
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8884
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.8871
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.8871
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.8866
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.8866
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8842
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8842
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8501
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8501
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8430
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8430
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.8410
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.8410
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8290
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8290
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8184
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8184
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.8155
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.8155
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.8126
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.8126
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.8125
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.8125
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 3 0.8036
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 3 0.8036
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7990
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7990
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7976
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7976
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7961
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7961
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7892
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7892
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7883
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7883
Retinol-binding protein 1 P09455 RET1_HUMAN Homo sapiens 3 0.7873
Retinol-binding protein 1 P09455 RET1_HUMAN Homo sapiens 3 0.7873
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7868
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7868
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7850
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7850
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7848
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7848
Rhodopsin P02699 OPSD_BOVIN Bos taurus 3 0.7830
Rhodopsin P02699 OPSD_BOVIN Bos taurus 3 0.7830
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7820
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7820
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7811
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7811
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7804
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7804
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7787
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7787
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.7699
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.7699
Lanosterol 14-alpha-demethylase Q385E8 Q385E8_TRYB2 Trypanosoma brucei brucei 3 0.7652
Lanosterol 14-alpha-demethylase Q385E8 Q385E8_TRYB2 Trypanosoma brucei brucei 3 0.7652
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7650
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7650
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7624
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7624
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7607
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7607
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7564
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7564
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 4 0.7522
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 4 0.7522
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7488
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7488
Lanosterol synthase P48449 ERG7_HUMAN Homo sapiens 3 0.7484
Lanosterol synthase P48449 ERG7_HUMAN Homo sapiens 3 0.7484
Cellular retinol-binding protein type II Q8UVG6 Q8UVG6_DANRE Danio rerio 3 0.7474
Cellular retinol-binding protein type II Q8UVG6 Q8UVG6_DANRE Danio rerio 3 0.7474
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7467
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7467
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7465
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7465
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7430
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7430
Putative cytochrome P450 120 Q59990 CP120_SYNY3 Synechocystis sp 3 0.7403
Putative cytochrome P450 120 Q59990 CP120_SYNY3 Synechocystis sp 3 0.7403
Bacteriorhodopsin P02945 BACR_HALSA Halobacterium salinarum 3 0.7396
Bacteriorhodopsin P02945 BACR_HALSA Halobacterium salinarum 3 0.7396
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7394
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7394
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7348
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7348
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 3 0.7347
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 3 0.7347
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7326
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7326
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7319
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7319
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
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7307
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7307
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7292
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7292
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7291
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7291
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7281
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7281
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7281
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7281
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7279
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7279
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7251
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7251
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7247
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7247
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7242
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7242
Chitinase Q54276 Q54276_SERMA Serratia marcescens 3 0.7238
Chitinase Q54276 Q54276_SERMA Serratia marcescens 3 0.7238
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7222
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7222
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7220
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7220
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7212
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7212
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7207
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7207
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7192
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7192
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7192
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7192
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7192
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7192
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7169
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7169
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7134
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7134
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7125
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7125
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7115
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7115
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7099
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7099
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7054
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7054
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7047
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7047
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7042
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7042
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7035
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7035
Retinaldehyde-binding protein 1 P12271 RLBP1_HUMAN Homo sapiens 3 0.7027
Retinaldehyde-binding protein 1 P12271 RLBP1_HUMAN Homo sapiens 3 0.7027
Hemolymph juvenile hormone binding protein Q9U556 Q9U556_BOMMO Bombyx mori 4 0.7026
Hemolymph juvenile hormone binding protein Q9U556 Q9U556_BOMMO Bombyx mori 4 0.7026
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7012
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7012
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7009
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7009
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7002
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7002

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