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Elgonene A

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

Canonical Smiles	CC1=CC[C@@H](CC1)C(=C)[C@@H]([C@H]1C=C(C(=O)O1)C)O
InChI	InChI=1S/C15H20O3/c1-9-4-6-12(7-5-9)11(3)14(16)13-8-10(2)15(17)18-13/h4,8,12-14,16H,3,5-7H2,1-2H3/t12-,13+,14-/m0/s1
InChIKey	ORACKKFTUABBRO-MJBXVCDLSA-N
Formula	C₁₅H₂₀O₃
HBA	3
HBD	1
MW	248.32
Rotatable Bonds	3
TPSA	46.53
LogP	2.52
Number Rings	2
Number Aromatic Rings	0
Heavy Atom Count	18
Formal Charge	0
Fraction CSP3	0.53
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.

SMILES: O=C1C=CC(O1)CC(=C)C2CC=CCC2

Level: 1

Mol. Weight: 204.27 g/mol

SMILES: O=C1C=CCO1

Level: 0

Mol. Weight: 84.07 g/mol

SMILES: C1=CCCCC1

Level: 0

Mol. Weight: 82.15 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.75
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.51
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.87

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.74
Plasma Protein Binding: 39.97
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: 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: 4.82
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: 0.38
Biodegradation: Toxic
Carcinogenesis: Toxic
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.41
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 5.22
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: -0.72
Rat (Acute): 2.16
Rat (Chronic Oral): 1.83
Fathead Minnow: 4.1
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: 326.48
Hydration Free Energy: -6.45
Log(D) at pH=7.4: 2.13
Log(P): 2.92
Log S: -3.58
Log(Vapor Pressure): -5.63
Melting Point: 96.59
pKa Acid: 8.0
pKa Basic: 5.57

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Methionine aminopeptidase 1	P53582	MAP11_HUMAN	Homo sapiens	3	0.8599
Methionine aminopeptidase 1	P53582	MAP11_HUMAN	Homo sapiens	3	0.8599
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.8310
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.8310
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.8003
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.8003
ADP-ribosylation factor 1	P84077	ARF1_HUMAN	Homo sapiens	2	0.7981
ADP-ribosylation factor 1	P84077	ARF1_HUMAN	Homo sapiens	2	0.7981
Alpha/beta hydrolase fold protein	D2J2T6	D2J2T6_9RHIZ	Ochrobactrum sp. T63	3	0.7942
Alpha/beta hydrolase fold protein	D2J2T6	D2J2T6_9RHIZ	Ochrobactrum sp. T63	3	0.7942
Nuclear receptor subfamily 1 group I member 2	O75469	NR1I2_HUMAN	Homo sapiens	3	0.7872
Nuclear receptor subfamily 1 group I member 2	O75469	NR1I2_HUMAN	Homo sapiens	3	0.7872
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.7721
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.7721
Acetylcholinesterase	P21836	ACES_MOUSE	Mus musculus	2	0.7710
Acetylcholinesterase	P21836	ACES_MOUSE	Mus musculus	2	0.7710
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.7692
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.7692
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7685
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7685
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.7680
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.7680
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	2	0.7586
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	2	0.7586
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	2	0.7582
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	2	0.7582
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	3	0.7426
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	3	0.7426
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	2	0.7408
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	2	0.7408
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7308
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7308
Phosphotriesterase	Q5KZU5	Q5KZU5_GEOKA	Geobacillus kaustophilus	3	0.7270
Phosphotriesterase	Q5KZU5	Q5KZU5_GEOKA	Geobacillus kaustophilus	3	0.7270
Fatty acid-binding protein, liver	P80226	FABPL_CHICK	Gallus gallus	2	0.7262
Fatty acid-binding protein, liver	P80226	FABPL_CHICK	Gallus gallus	2	0.7262
4,4'-diapophytoene synthase	A9JQL9	CRTM_STAAU	Staphylococcus aureus	2	0.7219
4,4'-diapophytoene synthase	A9JQL9	CRTM_STAAU	Staphylococcus aureus	2	0.7219
Reaction center protein L chain	P0C0Y7	RCEH_RHOSH	Rhodobacter sphaeroides	3	0.7172
Reaction center protein L chain	P0C0Y7	RCEH_RHOSH	Rhodobacter sphaeroides	3	0.7172
Adenylate cyclase type 5	P30803	ADCY5_CANLF	Canis lupus familiaris	3	0.7168
Adenylate cyclase type 5	P30803	ADCY5_CANLF	Canis lupus familiaris	3	0.7168
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	2	0.7119
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	2	0.7119
Cytochrome P450	Q93H81	Q93H81_STRAX	Streptomyces avermitilis	2	0.7091
Cytochrome P450	Q93H81	Q93H81_STRAX	Streptomyces avermitilis	2	0.7091
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7052
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7052
Prolyl tripeptidyl peptidase	Q7MUW6	PTP_PORGI	Porphyromonas gingivalis	2	0.7047
Prolyl tripeptidyl peptidase	Q7MUW6	PTP_PORGI	Porphyromonas gingivalis	2	0.7047

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