ANPDB

Select a section from the left sidebar

Elgonene K

Family: Fungi - Hymenochaetaceae
Kingdom: Fungi
Class: Terpenoid
- Subclass: Sesquiterpene

Canonical Smiles	OC/C=C(/CC[C@@H]1C(=C)CCC[C@@]1(C)CO)\CO
InChI	InChI=1S/C15H26O3/c1-12-4-3-8-15(2,11-18)14(12)6-5-13(10-17)7-9-16/h7,14,16-18H,1,3-6,8-11H2,2H3/b13-7-/t14-,15+/m1/s1
InChIKey	APEVMLAGLGGCER-YGTTZKIMSA-N
Formula	C₁₅H₂₆O₃
HBA	3
HBD	3
MW	254.37
Rotatable Bonds	6
TPSA	60.69
LogP	2.03
Number Rings	1
Number Aromatic Rings	0
Heavy Atom Count	18
Formal Charge	0
Fraction CSP3	0.73
Exact Mass	254.19
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: 155518391

Chembl: CHEMBL4446804

No compound-protein relationship available.

SMILES: C=C1CCCCC1

Level: 0

Mol. Weight: 254.37 g/mol

Antimicrobial

Absorption

Caco-2 (logPapp): -4.81
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.010
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -3.25

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.580
Plasma Protein Binding: 50.24
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: Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Non-Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 8.720
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: 0.060
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -1.100
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 3.840
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: 0.210
Rat (Acute): 2.200
Rat (Chronic Oral): 2.380
Fathead Minnow: 3.920
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: 355.280
Hydration Free Energy: -9.990
Log(D) at pH=7.4: 0.860
Log(P): 1.85
Log S: -2.56
Log(Vapor Pressure): -6.34
Melting Point: 68.37
pKa Acid: 10.38
pKa Basic: 7.53

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.9759
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.9759
Cytochrome P450	Q93H81	Q93H81_STRAX	Streptomyces avermitilis	3	0.8573
Cytochrome P450	Q93H81	Q93H81_STRAX	Streptomyces avermitilis	3	0.8573
Epoxide hydrolase	Q41415	Q41415_SOLTU	Solanum tuberosum	3	0.8495
Epoxide hydrolase	Q41415	Q41415_SOLTU	Solanum tuberosum	3	0.8495
11-beta-hydroxysteroid dehydrogenase 1	P28845	DHI1_HUMAN	Homo sapiens	3	0.8169
11-beta-hydroxysteroid dehydrogenase 1	P28845	DHI1_HUMAN	Homo sapiens	3	0.8169
Methionine aminopeptidase 2	P9WK19	MAP12_MYCTU	Mycobacterium tuberculosis	3	0.7914
Methionine aminopeptidase 2	P9WK19	MAP12_MYCTU	Mycobacterium tuberculosis	3	0.7914
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7655
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7655
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7638
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7638
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7583
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7583
Enoyl-[acyl-carrier-protein] reductase [NADH]	P9WGR1	INHA_MYCTU	Mycobacterium tuberculosis	2	0.7566
Enoyl-[acyl-carrier-protein] reductase [NADH]	P9WGR1	INHA_MYCTU	Mycobacterium tuberculosis	2	0.7566
ADP-ribosylation factor 1	P84077	ARF1_HUMAN	Homo sapiens	2	0.7560
ADP-ribosylation factor 1	P84077	ARF1_HUMAN	Homo sapiens	2	0.7560
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	3	0.7507
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	3	0.7507
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7498
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7498
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7484
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7484
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7450
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7450
Vitamin D-binding protein	P02774	VTDB_HUMAN	Homo sapiens	2	0.7372
Vitamin D-binding protein	P02774	VTDB_HUMAN	Homo sapiens	2	0.7372
Major pollen allergen Bet v 1-A	P15494	BEV1A_BETPN	Betula pendula	3	0.7370
Major pollen allergen Bet v 1-A	P15494	BEV1A_BETPN	Betula pendula	3	0.7370
Abscisic acid receptor PYL3	Q9SSM7	PYL3_ARATH	Arabidopsis thaliana	2	0.7369
Abscisic acid receptor PYL3	Q9SSM7	PYL3_ARATH	Arabidopsis thaliana	2	0.7369
Progesterone receptor	P06401	PRGR_HUMAN	Homo sapiens	2	0.7357
Progesterone receptor	P06401	PRGR_HUMAN	Homo sapiens	2	0.7357
Quorum-sensing transcriptional activator	Q8XBD0	Q8XBD0_ECO57	Escherichia coli O157:H7	3	0.7357
Quorum-sensing transcriptional activator	Q8XBD0	Q8XBD0_ECO57	Escherichia coli O157:H7	3	0.7357
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7349
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7349
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7323
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7323
N-alpha-acetyltransferase 50	Q9GZZ1	NAA50_HUMAN	Homo sapiens	3	0.7293
N-alpha-acetyltransferase 50	Q9GZZ1	NAA50_HUMAN	Homo sapiens	3	0.7293
Adenylate cyclase type 5	P30803	ADCY5_CANLF	Canis lupus familiaris	3	0.7265
Adenylate cyclase type 5	P30803	ADCY5_CANLF	Canis lupus familiaris	3	0.7265
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7261
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7261
Raucaffricine-O-beta-D-glucosidase	Q9SPP9	RG1_RAUSE	Rauvolfia serpentina	3	0.7225
Raucaffricine-O-beta-D-glucosidase	Q9SPP9	RG1_RAUSE	Rauvolfia serpentina	3	0.7225
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	2	0.7194
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	2	0.7194
Alpha/beta hydrolase fold protein	D2J2T6	D2J2T6_9RHIZ	Ochrobactrum sp. T63	3	0.7190
Alpha/beta hydrolase fold protein	D2J2T6	D2J2T6_9RHIZ	Ochrobactrum sp. T63	3	0.7190
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7172
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7172
Muconolactone Delta-isomerase	Q8G9L0	Q8G9L0_RHOOP	Rhodococcus opacus	2	0.7158
Muconolactone Delta-isomerase	Q8G9L0	Q8G9L0_RHOOP	Rhodococcus opacus	2	0.7158
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase	P19992	HSD_STREX	Streptomyces exfoliatus	2	0.7124
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase	P19992	HSD_STREX	Streptomyces exfoliatus	2	0.7124
Prolyl tripeptidyl peptidase	Q7MUW6	PTP_PORGI	Porphyromonas gingivalis	3	0.7115
Prolyl tripeptidyl peptidase	Q7MUW6	PTP_PORGI	Porphyromonas gingivalis	3	0.7115
Adenylate cyclase type 5	P30803	ADCY5_CANLF	Canis lupus familiaris	3	0.7102
Adenylate cyclase type 5	P30803	ADCY5_CANLF	Canis lupus familiaris	3	0.7102
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7086
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7086
Ferric enterobactin-binding periplasmic protein FepB	P0AEL6	FEPB_ECOLI	Escherichia coli	3	0.7061
Ferric enterobactin-binding periplasmic protein FepB	P0AEL6	FEPB_ECOLI	Escherichia coli	3	0.7061
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7056
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7056
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	2	0.7041
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	2	0.7041
Adenylate cyclase type 5	P30803	ADCY5_CANLF	Canis lupus familiaris	3	0.7026
Adenylate cyclase type 5	P30803	ADCY5_CANLF	Canis lupus familiaris	3	0.7026
Cysteine synthase	P45040	CYSK_HAEIN	Haemophilus influenzae	3	0.7024
Cysteine synthase	P45040	CYSK_HAEIN	Haemophilus influenzae	3	0.7024

Download SDF