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Elgonene L

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

Canonical Smiles	OC/C=C(/CC[C@@H]1C(=C)CCCC1(C)C)\CO
InChI	InChI=1S/C15H26O2/c1-12-5-4-9-15(2,3)14(12)7-6-13(11-17)8-10-16/h8,14,16-17H,1,4-7,9-11H2,2-3H3/b13-8-/t14-/m1/s1
InChIKey	PEZOHFQOYWDCAG-YLHGKKIISA-N
Formula	C₁₅H₂₆O₂
HBA	2
HBD	2
MW	238.37
Rotatable Bonds	5
TPSA	40.46
LogP	3.06
Number Rings	1
Number Aromatic Rings	0
Heavy Atom Count	17
Formal Charge	0
Fraction CSP3	0.73
Exact Mass	238.19
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: 155532564

Chembl: CHEMBL4467773

No compound-protein relationship available.

SMILES: C=C1CCCCC1

Level: 0

Mol. Weight: 238.37 g/mol

Antimicrobial

Absorption

Caco-2 (logPapp): -4.58
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.020
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -3.07

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.640
Plasma Protein Binding: 53.42
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: Inhibitor
CYP 2C9 Substrate: 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: 8.750
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: 1.170
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Toxic
Maximum Tolerated Dose: -0.180
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 4.000
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: 0.840
Rat (Acute): 2.150
Rat (Chronic Oral): 2.000
Fathead Minnow: 4.020
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: 322.280
Hydration Free Energy: -6.870
Log(D) at pH=7.4: 2.070
Log(P): 3.39
Log S: -3.49
Log(Vapor Pressure): -5.16
Melting Point: 48.41
pKa Acid: 11.29
pKa Basic: 8.43

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Quorum-sensing transcriptional activator	Q8XBD0	Q8XBD0_ECO57	Escherichia coli O157:H7	3	0.9131
Quorum-sensing transcriptional activator	Q8XBD0	Q8XBD0_ECO57	Escherichia coli O157:H7	3	0.9131
Methionine aminopeptidase 2	P9WK19	MAP12_MYCTU	Mycobacterium tuberculosis	3	0.8498
Methionine aminopeptidase 2	P9WK19	MAP12_MYCTU	Mycobacterium tuberculosis	3	0.8498
Reaction center protein L chain	P0C0Y7	RCEH_RHOSH	Rhodobacter sphaeroides	3	0.8325
Reaction center protein L chain	P0C0Y7	RCEH_RHOSH	Rhodobacter sphaeroides	3	0.8325
11-beta-hydroxysteroid dehydrogenase 1	P28845	DHI1_HUMAN	Homo sapiens	3	0.8303
11-beta-hydroxysteroid dehydrogenase 1	P28845	DHI1_HUMAN	Homo sapiens	3	0.8303
Sulfotransferase 2B1	O00204	ST2B1_HUMAN	Homo sapiens	2	0.8276
Sulfotransferase 2B1	O00204	ST2B1_HUMAN	Homo sapiens	2	0.8276
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	3	0.8040
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	3	0.8040
Fatty acid-binding protein, liver	P80226	FABPL_CHICK	Gallus gallus	3	0.7864
Fatty acid-binding protein, liver	P80226	FABPL_CHICK	Gallus gallus	3	0.7864
Gastrotropin	Q6IMW5	Q6IMW5_DANRE	Danio rerio	3	0.7788
Gastrotropin	Q6IMW5	Q6IMW5_DANRE	Danio rerio	3	0.7788
Regulatory protein SdiA	P07026	SDIA_ECOLI	Escherichia coli	3	0.7708
Regulatory protein SdiA	P07026	SDIA_ECOLI	Escherichia coli	3	0.7708
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7692
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7692
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7687
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7687
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7682
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7682
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7636
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7636
Enoyl-[acyl-carrier-protein] reductase [NADH]	P9WGR1	INHA_MYCTU	Mycobacterium tuberculosis	2	0.7614
Enoyl-[acyl-carrier-protein] reductase [NADH]	P9WGR1	INHA_MYCTU	Mycobacterium tuberculosis	2	0.7614
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7577
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7577
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7520
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7520
Raucaffricine-O-beta-D-glucosidase	Q9SPP9	RG1_RAUSE	Rauvolfia serpentina	3	0.7510
Raucaffricine-O-beta-D-glucosidase	Q9SPP9	RG1_RAUSE	Rauvolfia serpentina	3	0.7510
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	2	0.7497
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	2	0.7497
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7484
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7484
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	2	0.7463
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	2	0.7463
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7434
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7434
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7434
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7434
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7418
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7418
Progesterone receptor	P06401	PRGR_HUMAN	Homo sapiens	2	0.7418
Progesterone receptor	P06401	PRGR_HUMAN	Homo sapiens	2	0.7418
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7415
3-alpha-hydroxysteroid dehydrogenase	P23457	DIDH_RAT	Rattus norvegicus	2	0.7415
3-alpha-hydroxysteroid dehydrogenase	P23457	DIDH_RAT	Rattus norvegicus	2	0.7415
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7415
Aldo-keto reductase family 1 member C1	Q04828	AK1C1_HUMAN	Homo sapiens	2	0.7403
Aldo-keto reductase family 1 member C1	Q04828	AK1C1_HUMAN	Homo sapiens	2	0.7403
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7401
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7401
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7389
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7389
Corticosteroid-binding globulin	P08185	CBG_HUMAN	Homo sapiens	2	0.7381
Corticosteroid-binding globulin	P08185	CBG_HUMAN	Homo sapiens	2	0.7381
Methionine aminopeptidase 2	P9WK19	MAP12_MYCTU	Mycobacterium tuberculosis	3	0.7374
Methionine aminopeptidase 2	P9WK19	MAP12_MYCTU	Mycobacterium tuberculosis	3	0.7374
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7334
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7334
Nuclear receptor ROR-gamma	P51449	RORG_HUMAN	Homo sapiens	2	0.7329
Nuclear receptor ROR-gamma	P51449	RORG_HUMAN	Homo sapiens	2	0.7329
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7306
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7306
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	2	0.7288
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	2	0.7288
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7283
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7283
Nuclear receptor subfamily 1 group I member 3	O35627	NR1I3_MOUSE	Mus musculus	2	0.7277
Nuclear receptor subfamily 1 group I member 3	O35627	NR1I3_MOUSE	Mus musculus	2	0.7277
Steroid 21-hydroxylase	P08686	CP21A_HUMAN	Homo sapiens	2	0.7276
Steroid 21-hydroxylase	P08686	CP21A_HUMAN	Homo sapiens	2	0.7276
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7262
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7262
Aromatase	P11511	CP19A_HUMAN	Homo sapiens	2	0.7241
Aromatase	P11511	CP19A_HUMAN	Homo sapiens	2	0.7241
Prostaglandin reductase 2	Q8N8N7	PTGR2_HUMAN	Homo sapiens	2	0.7214
Prostaglandin reductase 2	Q8N8N7	PTGR2_HUMAN	Homo sapiens	2	0.7214
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	2	0.7210
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	2	0.7210
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	2	0.7175
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	2	0.7175
Trichodiene synthase	P13513	TRI5_FUSSP	Fusarium sporotrichioides	2	0.7152
Trichodiene synthase	P13513	TRI5_FUSSP	Fusarium sporotrichioides	2	0.7152
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	2	0.7135
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	2	0.7135
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	2	0.7126
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	2	0.7126
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	2	0.7111
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	2	0.7111
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7106
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7106
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	2	0.7087
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	2	0.7087
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	2	0.7077
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	2	0.7077
Sulfotransferase 2B1	O00204	ST2B1_HUMAN	Homo sapiens	2	0.7070
Sulfotransferase 2B1	O00204	ST2B1_HUMAN	Homo sapiens	2	0.7070
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7066
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7066
Transcriptional activator protein LasR	P25084	LASR_PSEAE	Pseudomonas aeruginosa	3	0.7063
Transcriptional activator protein LasR	P25084	LASR_PSEAE	Pseudomonas aeruginosa	3	0.7063
Abscisic acid receptor PYL9	Q84MC7	PYL9_ARATH	Arabidopsis thaliana	2	0.7013
Abscisic acid receptor PYL9	Q84MC7	PYL9_ARATH	Arabidopsis thaliana	2	0.7013
Methylketone synthase I	E0YCS2	E0YCS2_SOLHA	Solanum habrochaites	2	0.7006
Methylketone synthase I	E0YCS2	E0YCS2_SOLHA	Solanum habrochaites	2	0.7006

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