Kniphofiarindane - Compound Card

Kniphofiarindane

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Kniphofiarindane

Structure
Zoomed Structure
  • Family: Plantae - Asphodelaceae
  • Kingdom: Plantae
  • Class: Indane
    • Subclass: Indanone
Canonical Smiles c1ccc2c(c1O)C(=O)[C@]([C@H]2O)(C)O
InChI InChI=1S/C10H10O4/c1-10(14)8(12)5-3-2-4-6(11)7(5)9(10)13/h2-4,8,11-12,14H,1H3/t8-,10+/m0/s1
InChIKey WGEXYYXAVNJMRK-WCBMZHEXSA-N
Formula C10H10O4
HBA 4
HBD 3
MW 194.19
Rotatable Bonds 0
TPSA 77.76
LogP 0.37
Number Rings 2
Number Aromatic Rings 1
Heavy Atom Count 14
Formal Charge 0
Fraction CSP3 0.3
Exact Mass 194.06
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Kniphofia reflexa Asphodelaceae Plantae 49723
2 Kniphofia reflexa Asphodelaceae Plantae 49723

Showing of synonyms

  • Sema D, Lannang A, et al. (2022). In Vitro and in Vivo Evaluation of the Antimalarial Activities of Kniphofia reflexa Hutchinson ex Codd. Natural Product Communications, 2022, 17(10). [View]
  • Sema D, Meli Lannang A, et al. (2018). New indane and naphthalene derivatives from the rhizomes of Kniphofia reflexa Hutchinson ex Codd. Phytochemistry Letters, 2018, 26, 78-82. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: O=C1CCc(c12)cccc2

Level: 0

Mol. Weight: 194.19 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.98
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.38
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.41

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.39
Plasma Protein Binding
49.72
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
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
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
6.88
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.5
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.16
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.72
Micronucleos
Toxic
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
1.16
Rat (Acute)
2.18
Rat (Chronic Oral)
3.14
Fathead Minnow
3.87
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
316.93
Hydration Free Energy
-12.29
Log(D) at pH=7.4
0.49
Log(P)
0.88
Log S
-1.5
Log(Vapor Pressure)
-5.68
Melting Point
156.42
pKa Acid
6.12
pKa Basic
4.1
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.9197
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.9133
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 3 0.9083
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.8713
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.8658
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.8560
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.8470
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.8377
Diphtheria toxin P00588 DTX_CORBE Corynephage beta 3 0.8262
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.8210
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.8123
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.8114
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.8101
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8009
Norsolorinic acid synthase Q12053 AFLC_ASPPU Aspergillus parasiticus 3 0.7957
LIM domain kinase 1 P53667 LIMK1_HUMAN Homo sapiens 3 0.7843
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.7798
ADP compounds hydrolase NudE P45799 NUDE_ECOLI Escherichia coli 3 0.7737
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 4 0.7625
N-acetyltransferase domain-containing protein Q9HV14 Q9HV14_PSEAE Pseudomonas aeruginosa 3 0.7595
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.7529
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7527
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 3 0.7519
S-adenosylmethionine decarboxylase proenzyme P17707 DCAM_HUMAN Homo sapiens 3 0.7505
Protein mono-ADP-ribosyltransferase PARP14 Q460N5 PAR14_HUMAN Homo sapiens 3 0.7430
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.7425
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7424
histone deacetylase A5H660 A5H660_SCHMA Schistosoma mansoni 3 0.7424
4-hydroxyphenylacetate 3-monooxygenase, reductase component Q5SJP7 HPAC_THET8 Thermus thermophilus 3 0.7402
Tannase B3Y018 B3Y018_LACPN Lactiplantibacillus plantarum 3 0.7271
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7268
Tryptophan synthase alpha chain P00929 TRPA_SALTY Salmonella typhimurium 3 0.7235
Uncharacterized protein Q3F0V8 Q3F0V8_BACTI Bacillus thuringiensis serovar israelensis ATCC 35646 3 0.7226
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7221
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7219
Serine/threonine-protein kinase toxin HipA P23874 HIPA_ECOLI Escherichia coli 3 0.7196
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7153
Nitric oxide synthase 3 P29474 NOS3_HUMAN Homo sapiens 3 0.7136
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7098
cGMP-dependent protein kinase 1 Q13976 KGP1_HUMAN Homo sapiens 2 0.7096
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.7089
Tannase B3Y018 B3Y018_LACPN Lactiplantibacillus plantarum 3 0.7087
SRSF protein kinase 1 Q96SB4 SRPK1_HUMAN Homo sapiens 3 0.7081
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7076
Gag-Pol polyprotein P03369 POL_HV1A2 Human immunodeficiency virus type 1 group M subtype B 3 0.7075
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 3 0.7057
Tannase B3Y018 B3Y018_LACPN Lactiplantibacillus plantarum 3 0.7052
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7043
DNA mismatch repair protein Msh2 P43246 MSH2_HUMAN Homo sapiens 3 0.7025
Cyclic GMP-AMP phosphodiesterase SMPDL3A Q92484 ASM3A_HUMAN Homo sapiens 2 0.7024
Beta-lactamase Q9L5C8 Q9L5C8_ECOLX Escherichia coli 3 0.7023
Myosin heavy chain kinase A P42527 MHCKA_DICDI Dictyostelium discoideum 3 0.7020
Transitional endoplasmic reticulum ATPase P55072 TERA_HUMAN Homo sapiens 3 0.7018
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7008
Mitogen-activated protein kinase kinase kinase 5 Q99683 M3K5_HUMAN Homo sapiens 3 0.7005

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