Quinivic acid 3-O-beta-D-glucopyranoside - Compound Card

Quinivic acid 3-O-beta-D-glucopyranoside

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Quinivic acid 3-O-beta-D-glucopyranoside

Structure
Zoomed Structure
  • Family: Plantae - Rubiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene Glycoside
Canonical Smiles OC[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C(=O)O)C)C
InChI InChI=1S/C36H56O10/c1-18-9-14-35(30(41)42)15-16-36(31(43)44)21(25(35)19(18)2)7-8-23-33(5)12-11-24(32(3,4)22(33)10-13-34(23,36)6)45-29-20(17-37)26(38)27(39)28(40)46-29/h7,18-20,22-29,37-40H,8-17H2,1-6H3,(H,41,42)(H,43,44)/t18-,19+,20-,22+,23-,24+,25+,26-,27+,28+,29+,33+,34-,35+,36-/m1/s1
InChIKey SRLLSWYZGODLBX-GMXPSDJBSA-N
Formula C36H56O10
HBA 8
HBD 6
MW 648.83
Rotatable Bonds 5
TPSA 173.98
LogP 4.18
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 46
Formal Charge 0
Fraction CSP3 0.89
Exact Mass 648.39
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Mitragyna stipulosa Rubiaceae Plantae 170033

Showing of synonyms

  • Tapondjou LA, Lontsi D, et al. (2002). Structure-activity relationship of triterpenoids isolated from Mitragyna stipulosa on cytotoxicity.. Archives of pharmacal research,2002, 25(3), 270-274. [View] [PubMed]

No compound-protein relationship available.

Structure

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

Level: 1

Mol. Weight: 648.83 g/mol

Structure

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

Level: 0

Mol. Weight: 648.83 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 648.83 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.88
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.320
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
24.73

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.990
Plasma Protein Binding
96.63
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
Substrate
OATP1B1
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
3.280
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-4.600
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.030
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.730
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
-46657.030
Rat (Acute)
2.480
Rat (Chronic Oral)
3.670
Fathead Minnow
73.940
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
1725.960
Hydration Free Energy
-2.920
Log(D) at pH=7.4
0.740
Log(P)
4.09
Log S
-4.02
Log(Vapor Pressure)
-46.18
Melting Point
278.04
pKa Acid
3.83
pKa Basic
7.56

No predicted protein targets found for this compound.

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