Portulasoid - Compound Card

Portulasoid

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Portulasoid

Structure
Zoomed Structure
  • Family: Plantae - Chenopodiaceae
  • Kingdom: Plantae
  • Class: Glycoside
    • Subclass: Septanoside
Canonical Smiles CCCCOC1(O)COC[C@H]([C@H]([C@H]1O)O)O
InChI InChI=1S/C10H20O6/c1-2-3-4-16-10(14)6-15-5-7(11)8(12)9(10)13/h7-9,11-14H,2-6H2,1H3/t7-,8-,9-,10?/m1/s1
InChIKey RKNUEEMZJSUPGY-PBVVMKELSA-N
Formula C10H20O6
HBA 6
HBD 4
MW 236.26
Rotatable Bonds 4
TPSA 99.38
LogP -1.4
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 16
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 236.13
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Atriplex portulacoides Chenopodiaceae Plantae 376799

Showing of synonyms

  • Nejma AB, Nguir A, et al. (2015). New septanoside and 20-hydroxyecdysone septanoside derivative from Atriplex portulacoides roots with preliminary biological activities. Bioorganic and Medicinal Chemistry Letters,2015,25(8),1665-1670. [View] [PubMed]
Pubchem: 118727883
Nmrshiftdb2: 70110390

No compound-protein relationship available.

Structure

SMILES: C1CCCOCC1

Level: 0

Mol. Weight: 236.26 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.22
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.01
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.74

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.3
Plasma Protein Binding
39.02
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
2.5
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.55
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.84
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.37
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
-1.25
Rat (Acute)
1.14
Rat (Chronic Oral)
2.8
Fathead Minnow
1.73
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
349.3
Hydration Free Energy
-21.36
Log(D) at pH=7.4
-0.57
Log(P)
-1.12
Log S
-0.5
Log(Vapor Pressure)
-10.79
Melting Point
131.38
pKa Acid
7.18
pKa Basic
5.6
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.8856
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.8856
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8343
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8343
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 3 0.8342
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 3 0.8342
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8266
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8266
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 3 0.7777
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 3 0.7777
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 3 0.7776
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 3 0.7776
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 3 0.7687
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 3 0.7687
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.7551
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.7551
Beta-glucosidase Q8T0W7 Q8T0W7_9NEOP Neotermes koshunensis 3 0.7507
Beta-glucosidase Q8T0W7 Q8T0W7_9NEOP Neotermes koshunensis 3 0.7507
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.7470
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.7470
Regulatory protein SdiA P07026 SDIA_ECOLI Escherichia coli 4 0.7438
Regulatory protein SdiA P07026 SDIA_ECOLI Escherichia coli 4 0.7438
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7219
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7219
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 3 0.7183
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 3 0.7183
Lysosomal acid glucosylceramidase P04062 GLCM_HUMAN Homo sapiens 3 0.7144
Lysosomal acid glucosylceramidase P04062 GLCM_HUMAN Homo sapiens 3 0.7144
Raucaffricine-O-beta-D-glucosidase Q9SPP9 RG1_RAUSE Rauvolfia serpentina 3 0.7076
Raucaffricine-O-beta-D-glucosidase Q9SPP9 RG1_RAUSE Rauvolfia serpentina 3 0.7076
Chitinase Q54276 Q54276_SERMA Serratia marcescens 3 0.7001
Chitinase Q54276 Q54276_SERMA Serratia marcescens 3 0.7001

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