(4R,6R)-actinol - Compound Card

(4R,6R)-actinol

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(4R,6R)-actinol

Structure
Zoomed Structure
  • Family: Plantae - Solanaceae
  • Kingdom: Plantae
  • Class: Endione
    • Subclass: Cyclic Endione
Canonical Smiles O[C@@H]1C[C@@H](C)C(=O)C(C1)(C)C
InChI InChI=1S/C9H16O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1
InChIKey CSPVUHYZUZZRGF-RNFRBKRXSA-N
Formula C9H16O2
HBA 2
HBD 1
MW 156.22
Rotatable Bonds 0
TPSA 37.3
LogP 1.37
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 11
Formal Charge 0
Fraction CSP3 0.89
Exact Mass 156.12
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Marchantia polymorpha Marchantiaceae Plantae 3197
2 Nicotiana tabacum Solanaceae Plantae 4097

Showing of synonyms

  • Hegazy M.E, Hirata T, et al. (2008). Ketoisophorone Transformation by Marchantia polymorpha and Nicotiana tabacum Cultured Cells. Zeitschrift fur Naturforschung. C, Journal of biosciences, 2008, 63(5-6), 403-8. [View] [PubMed]
Pubchem: 10313234
Chebi: 86399
Metabolights: MTBLC86399

No compound-protein relationship available.

Structure

SMILES: O=C1CCCCC1

Level: 0

Mol. Weight: 156.22 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.71
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.91
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.58

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.16
Plasma Protein Binding
28.45
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
Non-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
8.61
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.45
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.85
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
2.47
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
-0.92
Rat (Acute)
1.87
Rat (Chronic Oral)
1.53
Fathead Minnow
3.03
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
222.91
Hydration Free Energy
-7.0
Log(D) at pH=7.4
0.93
Log(P)
1.1
Log S
-0.68
Log(Vapor Pressure)
-1.49
Melting Point
52.86
pKa Acid
11.64
pKa Basic
6.27
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.9499
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8576
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7627
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7543
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 2 0.7529
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7527
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7521
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7483
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7474
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7474
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7410
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7408
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7377
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7348
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7335
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7323
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7320
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7307
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7304
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7297
Gibberellin receptor GID1 Q6L545 GID1_ORYSJ Oryza sativa subsp. japonica 3 0.7294
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7290
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7289
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7229
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7217
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7209
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7174
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7156
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7154
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 2 0.7149
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 2 0.7143
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7122
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7081
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7081
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7072
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7044

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