3,7-dimethyl-oct-1-en-3,6,7-triol-6-O-beta-D-glucopyranoside - Compound Card

3,7-dimethyl-oct-1-en-3,6,7-triol-6-O-beta-D-glucopyranoside

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3,7-dimethyl-oct-1-en-3,6,7-triol-6-O-beta-D-glucopyranoside

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Glycosylated Monoterpene
Canonical Smiles OC[C@H]1O[C@@H](OC(C(O)(C)C)CC[C@](C=C)(O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C16H30O8/c1-5-16(4,22)7-6-10(15(2,3)21)24-14-13(20)12(19)11(18)9(8-17)23-14/h5,9-14,17-22H,1,6-8H2,2-4H3/t9-,10?,11-,12+,13-,14+,16+/m1/s1
InChIKey KOPYZLMAIKVLRO-LVWUAOTRSA-N
Formula C16H30O8
HBA 8
HBD 6
MW 350.41
Rotatable Bonds 8
TPSA 139.84
LogP -1.34
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 24
Formal Charge 0
Fraction CSP3 0.88
Exact Mass 350.19
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Joannesia princeps Euphorbiaceae Plantae 179690

Showing of synonyms

  • Camero C, Temraz A, et al. (2017). Phytochemical study of Joannesia princeps Vell. (Euphorbiaceae) leaves.. Biochemical Systematics and Ecology, 2017, 70, 69-72. [View]
Pubchem: 21630865

No compound-protein relationship available.

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 350.41 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.21
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-4.930
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.53

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.440
Plasma Protein Binding
54.77
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
3.710
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.990
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.160
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.090
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
-5.170
Rat (Acute)
2.190
Rat (Chronic Oral)
2.900
Fathead Minnow
2.340
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
414.570
Hydration Free Energy
-19.280
Log(D) at pH=7.4
-0.360
Log(P)
-1.06
Log S
-0.93
Log(Vapor Pressure)
-12.06
Melting Point
117.53
pKa Acid
6.89
pKa Basic
6.3
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 0.9119
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.8324
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.8025
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7664
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7301
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7089
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 3 0.7069

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