Beta-sitosterol glucoside-3'-O-hexacosanoicate - Compound Card

Beta-sitosterol glucoside-3'-O-hexacosanoicate

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Beta-sitosterol glucoside-3'-O-hexacosanoicate

Structure
Zoomed Structure
  • Family: Plantae - Arecaceae
  • Kingdom: Plantae
  • Class: Steroid
    • Subclass: Sterol Glycoside
Canonical Smiles CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]([C@@H]1O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)CC)C)C)C1)C
InChI InChI=1S/C61H110O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-55(63)68-58-56(64)54(44-62)67-59(57(58)65)66-49-39-41-60(6)48(43-49)35-36-50-52-38-37-51(61(52,7)42-40-53(50)60)46(5)33-34-47(9-2)45(3)4/h35,45-47,49-54,56-59,62,64-65H,8-34,36-44H2,1-7H3/t46-,47-,49+,50+,51-,52+,53+,54-,56-,57-,58+,59-,60+,61-/m1/s1
InChIKey ZWSXNFVBGCVMJK-LWBJBUDZSA-N
Formula C61H110O7
HBA 7
HBD 3
MW 955.54
Rotatable Bonds 34
TPSA 105.45
LogP 15.78
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 68
Formal Charge 0
Fraction CSP3 0.95
Exact Mass 954.83
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Sabal palmetto Arecaceae Plantae —

Showing of synonyms

  • El-Hawwary S.S, Saber F.R, et al. (2018). Cytotoxic potential of three Sabal species grown in Egypt: A metabolomic and docking-based study. Natural product research, 2018, 32(7), 810-814. [View] [PubMed]
Pubchem: 70697783
Chebi: 66511
Metabolights: MTBLC66511

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5

Level: 1

Mol. Weight: 955.54 g/mol

Structure

SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4

Level: 0

Mol. Weight: 955.54 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 955.54 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.88
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
12719.88
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
1663037.52

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.16
Plasma Protein Binding
105.92
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
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
Inhibitor

Excretion

Clearance
3.19
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
-38676.88
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.41
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.05
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
Toxic
T. Pyriformis
-3018338681.64
Rat (Acute)
2.72
Rat (Chronic Oral)
9.79
Fathead Minnow
3810016.67
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
339477422.77
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-153.08
Log(P)
20.26
Log S
-7.1
Log(Vapor Pressure)
-11178671.02
Melting Point
86.56
pKa Acid
-81367.18
pKa Basic
-631.92
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8039
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7714
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7594
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7592
Vitamin D(3) 25-hydroxylase C4B644 CPVDH_PSEAH Pseudonocardia autotrophica 3 0.7200

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