Pallidioside A - Compound Card

Pallidioside A

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Pallidioside A

Structure
Zoomed Structure
  • Family: Rubiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Cycloartane Glycoside
Canonical Smiles OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@]4([C@]5([C@@H]2[C@]2(C)C[C@@H]([C@@H]([C@@]2(C)CC5)[C@@H](CCC(=O)C(O)(C)C)C)O)C4)CC[C@@H](C3(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C36H60O10/c1-18(8-9-24(40)32(4,5)44)25-19(38)15-34(7)29-20(45-30-28(43)27(42)26(41)21(16-37)46-30)14-22-31(2,3)23(39)10-11-35(22)17-36(29,35)13-12-33(25,34)6/h18-23,25-30,37-39,41-44H,8-17H2,1-7H3/t18-,19+,20+,21-,22+,23+,25+,26-,27+,28-,29+,30-,33-,34+,35-,36+/m1/s1
InChIKey LVRTUBGZISLEOB-FUUQTZGMSA-N
Formula C36H60O10
HBA 10
HBD 7
MW 652.87
Rotatable Bonds 8
TPSA 177.14
LogP 2.31
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 46
Formal Charge 0
Fraction CSP3 0.97
Exact Mass 652.42
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Oxyanthus pallidus Rubiaceae Plantae 2708921

Showing of synonyms

  • Tigoufack IB, Ngnokam D, et al. (2010). Cycloartane glycosides from leaves of Oxyanthus pallidus.. Phytochemistry,2010, 71(17-18), 2182-2186. [View] [PubMed]
Pubchem: 102263729

No compound-protein relationship available.

Structure

SMILES: C1CCC(CC2)C1C3C(CC(C4(C235)C5)CCCC4)OC6CCCCO6

Level: 1

Mol. Weight: 344.54 g/mol

Structure

SMILES: C1CCCC(C1(C234)C2)CCC3C5C(CC4)CCC5

Level: 0

Mol. Weight: 244.42 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 86.13 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.64
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.120
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
24.75

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.740
Plasma Protein Binding
100.23
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
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
Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
0.480
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-5.120
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.000
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
6.500
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
-46900.820
Rat (Acute)
4.260
Rat (Chronic Oral)
3.480
Fathead Minnow
74.120
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Toxic
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
2431.010
Hydration Free Energy
-2.920
Log(D) at pH=7.4
3.820
Log(P)
3.26
Log S
-3.61
Log(Vapor Pressure)
-47.1
Melting Point
233.48
pKa Acid
5.37
pKa Basic
6.26
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.8580
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 3 0.8366
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7463
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7410
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 3 0.7210
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 4 0.7199
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7148
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7111

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