Hosloppone - Compound Card

Hosloppone

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Hosloppone

Structure
Zoomed Structure
  • Family: Plantae - Lamiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpene
Canonical Smiles OC1=C2C(=CC=C3[C@]2(C)CC[C@@H](C3(C)C)O)C=C(C1)C(C)C
InChI InChI=1S/C20H28O2/c1-12(2)14-10-13-6-7-16-19(3,4)17(22)8-9-20(16,5)18(13)15(21)11-14/h6-7,10,12,17,21-22H,8-9,11H2,1-5H3/t17-,20-/m0/s1
InChIKey HWBZHDDTSSDRNV-PXNSSMCTSA-N
Formula C20H28O2
HBA 2
HBD 2
MW 300.44
Rotatable Bonds 1
TPSA 40.46
LogP 4.84
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 22
Formal Charge 0
Fraction CSP3 0.6
Exact Mass 300.21
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Hoslundia opposita Lamiaceae Plantae 204228

Showing of synonyms

  • Achenbach H, Waibel R, et al. (1992). Antimalarial compounds from Hoslundia opposita.. Phytochemistry,1992,31(11),3781-3784. [View] [PubMed]
Pubchem: 101635421

No compound-protein relationship available.

Structure

SMILES: C1=CCC=C(C1=2)C3C(=CC2)CCCC3

Level: 0

Mol. Weight: 300.44 g/mol

Antimalarial

Absorption

Caco-2 (logPapp)
-4.69
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.200
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.74

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.020
Plasma Protein Binding
77.72
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
7.700
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.790
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.540
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.720
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
1.150
Rat (Acute)
2.050
Rat (Chronic Oral)
1.980
Fathead Minnow
4.280
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
379.450
Hydration Free Energy
-6.310
Log(D) at pH=7.4
3.380
Log(P)
4.61
Log S
-4.47
Log(Vapor Pressure)
-5.75
Melting Point
138.83
pKa Acid
8.51
pKa Basic
6.25
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7678
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7678
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7627
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7627
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7354
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7354
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.7175
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.7175
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7168
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7168
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7006
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7006

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