(23S)-23-ethyl-24-methyl-cycloart-24(241)-3beta-yl acetate - Compound Card

(23S)-23-ethyl-24-methyl-cycloart-24(241)-3beta-yl acetate

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(23S)-23-ethyl-24-methyl-cycloart-24(241)-3beta-yl acetate

Structure
Zoomed Structure
  • Family: Plantae - Rutaceae
  • Kingdom: Plantae
  • Class: Steroid
    • Subclass: Phytosterol
Canonical Smiles CC[C@H](C(=C)C(C)C)C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13C2CCC2[C@]3(C1)CC[C@@H](C2(C)C)OC(=O)C)C)C
InChI InChI=1S/C35H58O2/c1-11-26(24(5)22(2)3)20-23(4)27-14-16-33(10)29-13-12-28-31(7,8)30(37-25(6)36)15-17-34(28)21-35(29,34)19-18-32(27,33)9/h22-23,26-30H,5,11-21H2,1-4,6-10H3/t23-,26+,27-,28?,29?,30+,32-,33+,34-,35+/m1/s1
InChIKey JCUQAHJLHYMFBZ-CXBNTFKFSA-N
Formula C35H58O2
HBA 2
HBD 0
MW 510.85
Rotatable Bonds 7
TPSA 26.3
LogP 9.62
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 37
Formal Charge 0
Fraction CSP3 0.91
Exact Mass 510.44
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Murraya exotica Rutaceae Plantae 2901850

Showing of synonyms

  • Desoky EK (1995). Phytosterols from Murraya exotica. Phytochemistry,1995,40(6),1769-1772. [View]
Pubchem: 162880820

No compound-protein relationship available.

Structure

SMILES: C1CCCC(C1(C234)C2)CCC3C5C(CC4)CCC5

Level: 0

Mol. Weight: 510.85 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.9
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.74
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.25

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.25
Plasma Protein Binding
97.18
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
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
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
4.23
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.55
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.45
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
7.37
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
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
-761.85
Rat (Acute)
2.31
Rat (Chronic Oral)
1.81
Fathead Minnow
5.58
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
450.47
Hydration Free Energy
-2.94
Log(D) at pH=7.4
8.26
Log(P)
10.09
Log S
-7.39
Log(Vapor Pressure)
-7.92
Melting Point
162.0
pKa Acid
12.5
pKa Basic
6.8
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.9497
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.9497
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8464
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8464
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8319
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8319
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7997
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7997
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7572
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7572
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7279
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7279
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7105
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7105

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