Paniculatosoid C - Compound Card

Paniculatosoid C

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Paniculatosoid C

Structure
Zoomed Structure
  • Family: Plantae - Sapindaceae
  • Kingdom: Plantae
  • Class: Saponin
    • Subclass: Triterpenoid Saponin
Canonical Smiles OCC1OC(O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)CC(C2(C3CC(C)(C)C[C@@H]2OC(=O)/C(=C/C)/C)CO)O)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O
InChI InChI=1S/C47H76O14/c1-11-23(2)39(56)59-32-20-42(4,5)18-26-25-12-13-29-44(8)16-15-31(43(6,7)28(44)14-17-45(29,9)46(25,10)19-30(50)47(26,32)22-49)60-41-38(36(54)34(52)27(21-48)58-41)61-40-37(55)35(53)33(51)24(3)57-40/h11-12,24,26-38,40-41,48-55H,13-22H2,1-10H3/b23-11+/t24?,26?,27?,28?,29?,30?,31-,32-,33?,34?,35?,36?,37?,38?,40?,41?,44-,45+,46+,47?/m0/s1
InChIKey ZOUHBUWVEWNAJD-TVUNQTGMSA-N
Formula C47H76O14
HBA 14
HBD 8
MW 865.11
Rotatable Bonds 8
TPSA 225.06
LogP 3.28
Number Rings 7
Number Aromatic Rings 0
Heavy Atom Count 61
Formal Charge 0
Fraction CSP3 0.89
Exact Mass 864.52
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Koelreuteria paniculata Sapindaceae Plantae 43168

Showing of synonyms

  • Mostafa A.E, El-Hela A.A, et al. (2016). New triterpenoidal saponins from Koelreuteria paniculata. Phytochemistry letters, 2016, 17, 213-218. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7

Level: 2

Mol. Weight: 865.11 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 865.11 g/mol

Structure

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 865.11 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 865.11 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 865.11 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.15
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
192.9
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
25978.18

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.81
Plasma Protein Binding
62.72
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
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
Inhibitor

Excretion

Clearance
2.59
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Toxic
Bee
Toxic
Bioconcentration Factor
-604.05
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.85
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.04
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Toxic
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-47150093.66
Rat (Acute)
4.28
Rat (Chronic Oral)
4.02
Fathead Minnow
59525.05
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
5299806.47
Hydration Free Energy
-2.92
Log(D) at pH=7.4
5.3
Log(P)
4.42
Log S
-3.8
Log(Vapor Pressure)
-174413.57
Melting Point
255.03
pKa Acid
-1195.02
pKa Basic
6.84
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.8361
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7419
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7146

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