Nezukol - Compound Card

Nezukol

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Nezukol

Structure
Zoomed Structure
  • Family: Plantae - Cupressaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Monoterpene
Canonical Smiles C=C[C@@]1(C)CCC2[C@@](C1)(O)CCC1[C@]2(C)CCCC1(C)C
InChI InChI=1S/C20H34O/c1-6-18(4)12-8-16-19(5)11-7-10-17(2,3)15(19)9-13-20(16,21)14-18/h6,15-16,21H,1,7-14H2,2-5H3/t15?,16?,18-,19-,20+/m0/s1
InChIKey IYDAPILQPCDHTO-NKBYQBPKSA-N
Formula C20H34O
HBA 1
HBD 1
MW 290.49
Rotatable Bonds 1
TPSA 20.23
LogP 5.34
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 21
Formal Charge 0
Fraction CSP3 0.9
Exact Mass 290.26
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Cupressus arizonica Cupressaceae Plantae 49011

Showing of synonyms

  • Cheraif I, Jannet HB, et al. (2007). Chemical composition and antimicrobial activity of essential oils of Cupressus arizonica Greene. Biochemical Systematics and Ecology,2007,35,813 -820. [View]
Pubchem: 91746481

No compound-protein relationship available.

Structure

SMILES: C1CCCC(C1C23)CCC2CCCC3

Level: 0

Mol. Weight: 290.49 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.54
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.19
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.57

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.84
Plasma Protein Binding
61.21
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
Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
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
18.66
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.29
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.08
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.5
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
-1.63
Rat (Acute)
1.67
Rat (Chronic Oral)
1.32
Fathead Minnow
3.92
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
319.35
Hydration Free Energy
-1.74
Log(D) at pH=7.4
5.3
Log(P)
6.17
Log S
-5.72
Log(Vapor Pressure)
-4.48
Melting Point
129.63
pKa Acid
11.56
pKa Basic
9.04
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.8807
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.8807
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.8436
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.8436
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.8123
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.8123
Beta-elicitin cryptogein P15570 ELIB_PHYCR Phytophthora cryptogea 3 0.8061
Beta-elicitin cryptogein P15570 ELIB_PHYCR Phytophthora cryptogea 3 0.8061
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7896
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7896
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7698
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7698
Retinaldehyde-binding protein 1 P12271 RLBP1_HUMAN Homo sapiens 3 0.7696
Retinaldehyde-binding protein 1 P12271 RLBP1_HUMAN Homo sapiens 3 0.7696
Cellular retinol-binding protein type II Q8UVG6 Q8UVG6_DANRE Danio rerio 3 0.7671
Cellular retinol-binding protein type II Q8UVG6 Q8UVG6_DANRE Danio rerio 3 0.7671
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7488
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7488
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7256
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7256
Retinol-binding protein 1 P09455 RET1_HUMAN Homo sapiens 3 0.7231
Retinol-binding protein 1 P09455 RET1_HUMAN Homo sapiens 3 0.7231
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7204
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7204
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7142
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7142
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7139
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7139
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7118
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7118
Hemolymph juvenile hormone binding protein Q9U556 Q9U556_BOMMO Bombyx mori 3 0.7060
Hemolymph juvenile hormone binding protein Q9U556 Q9U556_BOMMO Bombyx mori 3 0.7060
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7057
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7057
Retinol-binding protein 1 P09455 RET1_HUMAN Homo sapiens 3 0.7033
Retinol-binding protein 1 P09455 RET1_HUMAN Homo sapiens 3 0.7033
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7029
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7029
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7023
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7023
Retinoic acid receptor gamma P13631 RARG_HUMAN Homo sapiens 3 0.7013
Retinoic acid receptor gamma P13631 RARG_HUMAN Homo sapiens 3 0.7013

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