Cyperene - Compound Card

Cyperene

Select a section from the left sidebar

Cyperene

Family: Plantae - Cyperaceae
Kingdom: Plantae
Class: Terpenoid

Canonical Smiles	CC1=C2C[C@@H]3C([C@@]2(CC1)[C@H](C)CC3)(C)C
InChI	InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h11-12H,5-9H2,1-4H3/t11-,12-,15+/m1/s1
InChIKey	RTBLDXVIGWSICW-JMSVASOKSA-N
Formula	C₁₅H₂₄
HBA	0
HBD	0
MW	204.36
Rotatable Bonds	0
TPSA	0.0
LogP	4.56
Number Rings	3
Number Aromatic Rings	0
Heavy Atom Count	15
Formal Charge	0
Fraction CSP3	0.87
Exact Mass	204.19
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Cyperus rotundus	Cyperaceae	Plantae	512623

Showing of synonyms

Weenen H, Nkunya MH, et al. (1990). Antimalarial compounds containing an alpha,beta-unsaturated carbonyl moiety from Tanzanian medicinal plants.. Planta medica,1990,56(4),371-373. [View] [PubMed]

Pubchem: 12308843

Nmrshiftdb2: 60019411

No compound-protein relationship available.

SMILES: C1CC=C(C123)CC(C2)CCC3

Level: 0

Mol. Weight: 204.36 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.5
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.22
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -3.05

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.96
Plasma Protein Binding: 46.19
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: 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: 13.87
Organic Cation Transporter 2: Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 254.62
Hydration Free Energy: 0.12
Log(D) at pH=7.4: 3.67
Log(P): 5.52
Log S: -5.13
Log(Vapor Pressure): -1.58
Melting Point: 75.38
pKa Acid: 13.3
pKa Basic: 9.27

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.8123
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.8123
Abscisic acid receptor PYL3	Q9SSM7	PYL3_ARATH	Arabidopsis thaliana	3	0.7873
Abscisic acid receptor PYL3	Q9SSM7	PYL3_ARATH	Arabidopsis thaliana	3	0.7873
Abscisic acid receptor PYL10	Q8H1R0	PYL10_ARATH	Arabidopsis thaliana	3	0.7486
Abscisic acid receptor PYL10	Q8H1R0	PYL10_ARATH	Arabidopsis thaliana	3	0.7486
Nuclear receptor subfamily 1 group I member 3	O35627	NR1I3_MOUSE	Mus musculus	2	0.7279
Nuclear receptor subfamily 1 group I member 3	O35627	NR1I3_MOUSE	Mus musculus	2	0.7279
Abscisic acid receptor PYL9	Q5Z8S0	PYL9_ORYSJ	Oryza sativa subsp. japonica	3	0.7194
Abscisic acid receptor PYL9	Q5Z8S0	PYL9_ORYSJ	Oryza sativa subsp. japonica	3	0.7194
Abscisic acid receptor PYR1	O49686	PYR1_ARATH	Arabidopsis thaliana	3	0.7190
Abscisic acid receptor PYR1	O49686	PYR1_ARATH	Arabidopsis thaliana	3	0.7190
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7168
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7168
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	3	0.7119
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	3	0.7119
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	3	0.7118
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	3	0.7118