Hinokione - Compound Card

Hinokione

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Hinokione

Structure
Zoomed Structure
  • Family: Lamiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpene
Canonical Smiles CC(c1cc2CCC3C(c2cc1O)(C)CCC(=O)C3(C)C)C
InChI InChI=1S/C20H28O2/c1-12(2)14-10-13-6-7-17-19(3,4)18(22)8-9-20(17,5)15(13)11-16(14)21/h10-12,17,21H,6-9H2,1-5H3
InChIKey QBSIRAFQXBAHET-UHFFFAOYSA-N
Formula C20H28O2
HBA 2
HBD 1
MW 300.44
Rotatable Bonds 1
TPSA 37.3
LogP 4.72
Number Rings 3
Number Aromatic Rings 1
Heavy Atom Count 22
Formal Charge 0
Fraction CSP3 0.65
Exact Mass 300.21
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Rosmarinuseriocalyx Lamiaceae Plantae —

Showing of synonyms

  • Boudiar T, Lozano-Sánchez J, et al. (2019). Phytochemical characterization of bioactive compounds composition of Rosmarinus eriocalyx by RP–HPLC–ESI–QTOF–MS. Natural product research, 2019, 33(15), 2208-2214. [View] [PubMed]
Pubchem: 627190
Nmrshiftdb2: 70054889

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)CCC3C2CCC(=O)C3

Level: 0

Mol. Weight: 200.28 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.79
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.63
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.3

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.94
Plasma Protein Binding
47.95
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
Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
11.66
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
2.4
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.05
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.66
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
Safe
T. Pyriformis
3.83
Rat (Acute)
2.23
Rat (Chronic Oral)
1.87
Fathead Minnow
4.36
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
361.75
Hydration Free Energy
-5.24
Log(D) at pH=7.4
4.24
Log(P)
4.01
Log S
-5.13
Log(Vapor Pressure)
-5.96
Melting Point
135.95
pKa Acid
10.66
pKa Basic
7.0
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.9061
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8987
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 3 0.8800
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8614
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.8318
DNA polymerase III subunit epsilon P03007 DPO3E_ECOLI Escherichia coli 3 0.8207
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8206
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7941
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.7850
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7844
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7823
Casein kinase II subunit alpha' P19784 CSK22_HUMAN Homo sapiens 3 0.7804
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7685
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7646
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7577
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7518
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7503
Odorant-binding protein P81245 OBP_PIG Sus scrofa 3 0.7486
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7456
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7442
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.7383
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7354
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 4 0.7342
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase O67060 ISPE_AQUAE Aquifex aeolicus 3 0.7258
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7180
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7170
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7150
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7129
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7043
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7014
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7007
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7007

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