Panconoside B - Compound Card

Panconoside B

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Panconoside B

Structure
Zoomed Structure
  • Family: Plantae - Sapindaceae
  • Kingdom: Plantae
  • Class: Saponin
    • Subclass: Triterpenoid Saponin
Canonical Smiles OCC1OC(Oc2cc3c(=O)oc4c5c3c(c2OC)oc(=O)c5cc(c4OC)OC)C(C(C1O)O)OC1OC(O)[C@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C28H30O18/c1-38-9-4-7-12-13-8(25(36)43-21(12)19(9)39-2)5-10(20(40-3)22(13)44-24(7)35)41-28-23(16(32)14(30)11(6-29)42-28)45-27-18(34)15(31)17(33)26(37)46-27/h4-5,11,14-18,23,26-34,37H,6H2,1-3H3/t11?,14?,15-,16?,17+,18+,23?,26?,27?,28?/m1/s1
InChIKey NRLOGZBKDFXGAF-FMRVUDCHSA-N
Formula C28H30O18
HBA 18
HBD 7
MW 654.53
Rotatable Bonds 8
TPSA 266.64
LogP -2.52
Number Rings 6
Number Aromatic Rings 4
Heavy Atom Count 46
Formal Charge 0
Fraction CSP3 0.5
Exact Mass 654.14
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Chythrantus claneianus Sapindaceae Plantae —
2 Pancovia pedicellaris Sapindaceae Plantae 1195016

Showing of synonyms

  • Soh R, Bankeu J, et al. (2009). Antibacterial Ellagic Acid Derivatives and Other Constituents from Pancovia pedicellaris. Zeitschrift für Naturforschung B. 2009, 64(9), 1070-1076. [View]
  • Gojayev AS, Bankeu JJK, et al. (2013). Xanthine oxidase inhibitory activity of compounds from Chythrantus claneianus. Bangladesh J Pharmacol, 2013, 8(1), 78-83. [View]

No compound-protein relationship available.

Structure

SMILES: c1ccc2oc(=O)c3cc(cc4oc(=O)c1c2c34)OC(OCCC5)C5OC6CCCCO6

Level: 2

Mol. Weight: 654.53 g/mol

Structure

SMILES: c12c3c4c(=O)oc2cc(OC5CCCCO5)cc1c(=O)oc3ccc4

Level: 1

Mol. Weight: 654.53 g/mol

Structure

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 654.53 g/mol

Structure

SMILES: c12c3c4c(=O)oc2cccc1c(=O)oc3ccc4

Level: 0

Mol. Weight: 654.53 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 654.53 g/mol

Antibacterial

Absorption

Caco-2 (logPapp)
-6.28
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-4.99
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
47.33

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.0
Plasma Protein Binding
31.66
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
2.92
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.69
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.09
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.16
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
-84602.06
Rat (Acute)
2.53
Rat (Chronic Oral)
4.31
Fathead Minnow
123.4
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
2461.78
Hydration Free Energy
-2.92
Log(D) at pH=7.4
0.38
Log(P)
-1.99
Log S
-3.47
Log(Vapor Pressure)
-157.93
Melting Point
177.92
pKa Acid
2.81
pKa Basic
1.46
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.9154
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.8895
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8593
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8456
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.8294
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 3 0.8292
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 4 0.7872
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.7859
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7777
Protein mono-ADP-ribosyltransferase PARP3 Q9Y6F1 PARP3_HUMAN Homo sapiens 3 0.7607
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 4 0.7525
Biflaviolin synthase CYP158A1 Q9KZF5 C1581_STRCO Streptomyces coelicolor / M145) 3 0.7473
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.7441
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7278
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7237
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 4 0.7227
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7208
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 3 0.7170
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7132
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7131
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7104
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7097
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7076
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 2 0.7028
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 2 0.7003

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