Elgonene H - Compound Card

Elgonene H

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Elgonene H

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]1OC(=O)[C@@H](C1)C
InChI InChI=1S/C15H22O3/c1-9-4-6-11(7-5-9)15(3)13(18-15)12-8-10(2)14(16)17-12/h4,10-13H,5-8H2,1-3H3/t10-,11+,12-,13-,15-/m1/s1
InChIKey LMCDYBQQGYVCPD-WPLOAARJSA-N
Formula C15H22O3
HBA 3
HBD 0
MW 250.34
Rotatable Bonds 2
TPSA 38.83
LogP 2.84
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 18
Formal Charge 0
Fraction CSP3 0.8
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

  • 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=C1CCC(O1)C2C(O2)C3CC=CCC3

Level: 2

Mol. Weight: 250.34 g/mol

Structure

SMILES: O1CC1C(O2)CCC2=O

Level: 1

Mol. Weight: 250.34 g/mol

Structure

SMILES: O1CC1C2CC=CCC2

Level: 1

Mol. Weight: 250.34 g/mol

Structure

SMILES: O=C1CCCO1

Level: 0

Mol. Weight: 250.34 g/mol

Structure

SMILES: C1=CCCCC1

Level: 0

Mol. Weight: 250.34 g/mol

Structure

SMILES: C1CO1

Level: 0

Mol. Weight: 250.34 g/mol

Antimicrobial

Absorption

Caco-2 (logPapp)
-5.09
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.66
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.59

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.32
Plasma Protein Binding
21.48
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
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
13.99
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.08
Biodegradation
Toxic
Carcinogenesis
Safe
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
5.47
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
-0.04
Rat (Acute)
1.66
Rat (Chronic Oral)
1.39
Fathead Minnow
3.75
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
338.15
Hydration Free Energy
-4.65
Log(D) at pH=7.4
1.79
Log(P)
3.09
Log S
-3.19
Log(Vapor Pressure)
-3.99
Melting Point
40.37
pKa Acid
6.49
pKa Basic
5.08
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.9706
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.9706
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.9212
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.9212
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.9200
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.9200
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.9145
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.9145
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.8986
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.8986
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8874
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8874
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8804
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8804
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8801
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8801
Rhodopsin P02699 OPSD_BOVIN Bos taurus 3 0.8742
Rhodopsin P02699 OPSD_BOVIN Bos taurus 3 0.8742
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8728
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8728
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8664
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8664
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8526
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8526
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.8370
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.8370
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.8171
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.8171
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8170
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8170
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.8161
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.8161
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.8157
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.8157
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8131
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8131
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 3 0.8100
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 3 0.8100
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.8098
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.8098
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8041
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8041
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8022
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8022
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7959
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7959
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 3 0.7936
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 3 0.7936
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7934
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7934
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7866
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7866
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7825
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7825
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7812
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7812
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7806
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7806
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.7765
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.7765
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7753
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7753
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7741
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7741
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7713
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7713
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7705
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7705
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7693
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7693
Lanosterol 14-alpha-demethylase Q385E8 Q385E8_TRYB2 Trypanosoma brucei brucei 3 0.7686
Lanosterol 14-alpha-demethylase Q385E8 Q385E8_TRYB2 Trypanosoma brucei brucei 3 0.7686
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7674
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7674
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7634
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7634
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7611
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7611
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7583
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7583
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 4 0.7555
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 4 0.7555
Epoxide hydrolase LasB B6ZK72 LSD19_STRLS Streptomyces lasalocidi 4 0.7553
Epoxide hydrolase LasB B6ZK72 LSD19_STRLS Streptomyces lasalocidi 4 0.7553
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7533
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7533
Retinol-binding protein 1 P09455 RET1_HUMAN Homo sapiens 3 0.7530
Retinol-binding protein 1 P09455 RET1_HUMAN Homo sapiens 3 0.7530
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7518
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7518
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7460
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7460
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7455
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7455
Lanosterol synthase P48449 ERG7_HUMAN Homo sapiens 3 0.7442
Lanosterol synthase P48449 ERG7_HUMAN Homo sapiens 3 0.7442
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7394
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7394
Retinoic acid receptor RXR Q8T5C6 RXR_BIOGL Biomphalaria glabrata 3 0.7389
Retinoic acid receptor RXR Q8T5C6 RXR_BIOGL Biomphalaria glabrata 3 0.7389
Putative cytochrome P450 120 Q59990 CP120_SYNY3 Synechocystis sp 3 0.7376
Putative cytochrome P450 120 Q59990 CP120_SYNY3 Synechocystis sp 3 0.7376
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7352
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7352
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7349
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7349
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7335
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7335
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7325
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7325
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7304
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7304
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7302
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7302
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7270
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7270
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7265
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7265
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7253
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7253
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 3 0.7247
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 3 0.7247
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7244
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7244
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7241
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7241
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7199
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7199
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 2 0.7155
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 2 0.7155
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7154
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7154
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7151
Retinaldehyde-binding protein 1 P12271 RLBP1_HUMAN Homo sapiens 3 0.7151
Retinaldehyde-binding protein 1 P12271 RLBP1_HUMAN Homo sapiens 3 0.7151
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7151
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7147
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7147
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7146
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7146
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7133
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7133
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7117
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7117
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7104
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7104
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7100
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7100
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7100
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7100
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7080
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7080
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7079
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7079
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7074
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7074
Bacteriorhodopsin P02945 BACR_HALSA Halobacterium salinarum 3 0.7073
Bacteriorhodopsin P02945 BACR_HALSA Halobacterium salinarum 3 0.7073
Cellular retinol-binding protein type II Q8UVG6 Q8UVG6_DANRE Danio rerio 3 0.7064
Cellular retinol-binding protein type II Q8UVG6 Q8UVG6_DANRE Danio rerio 3 0.7064
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7051
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7051
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7045
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7045
Chitinase Q54276 Q54276_SERMA Serratia marcescens 3 0.7037
Chitinase Q54276 Q54276_SERMA Serratia marcescens 3 0.7037
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7004
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7004

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