Nataloin - Compound Card

Nataloin

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Nataloin

Structure
Zoomed Structure
  • Family: Plantae - Asphodelaceae
  • Kingdom: Plantae
  • Class: Quinone
Canonical Smiles OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)[C@@H]1c2cc(C)cc(c2C(=O)c2c1ccc(c2O)O)O
InChI InChI=1S/C21H22O9/c1-7-4-9-13(21-20(29)19(28)17(26)12(6-22)30-21)8-2-3-10(23)16(25)15(8)18(27)14(9)11(24)5-7/h2-5,12-13,17,19-26,28-29H,6H2,1H3/t12-,13+,17-,19+,20-,21+/m1/s1
InChIKey PCPHLXZWNQEQRB-DZJZYXOHSA-N
Formula C21H22O9
HBA 9
HBD 7
MW 418.4
Rotatable Bonds 2
TPSA 167.91
LogP -0.37
Number Rings 4
Number Aromatic Rings 2
Heavy Atom Count 30
Formal Charge 0
Fraction CSP3 0.38
Exact Mass 418.13
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Aloe pulcherima Asphodelaceae Plantae 3161391

Showing of synonyms

  • Dagne E, Alemu M. (1991). Constituents of the leaves of four Aloe species from Ethiopia. Bulletin of the Chemical Society of Ethiopia,1991,5(2),87-91. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: O1CCCCC1C(c(c23)cccc3)c4c(C2=O)cccc4

Level: 1

Mol. Weight: 418.4 g/mol

Structure

SMILES: c1cccc(c12)Cc3c(C2=O)cccc3

Level: 0

Mol. Weight: 418.4 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 418.4 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.46
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.740
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
0.23

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.740
Plasma Protein Binding
78.54
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
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
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
12.430
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-2.320
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.720
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.250
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
-25.760
Rat (Acute)
2.530
Rat (Chronic Oral)
4.250
Fathead Minnow
3.900
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
575.380
Hydration Free Energy
-9.710
Log(D) at pH=7.4
-0.050
Log(P)
1.21
Log S
-3.01
Log(Vapor Pressure)
-11.94
Melting Point
190.03
pKa Acid
4.41
pKa Basic
7.74
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7800
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7800
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 3 0.7581
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 3 0.7581
Homoserine dehydrogenase P31116 DHOM_YEAST Saccharomyces cerevisiae 3 0.7334
Homoserine dehydrogenase P31116 DHOM_YEAST Saccharomyces cerevisiae 3 0.7334
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7327
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7327
Protein S100-A4 P26447 S10A4_HUMAN Homo sapiens 3 0.7287
Protein S100-A4 P26447 S10A4_HUMAN Homo sapiens 3 0.7287
Glucose-1-phosphate thymidylyltransferase Q9HU22 Q9HU22_PSEAE Pseudomonas aeruginosa 4 0.7205
Glucose-1-phosphate thymidylyltransferase Q9HU22 Q9HU22_PSEAE Pseudomonas aeruginosa 4 0.7205
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7171
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7171
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Q04631 FNTA_RAT Rattus norvegicus 3 0.7096
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Q04631 FNTA_RAT Rattus norvegicus 3 0.7096

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