3beta-acetoxy tetraxer-14-en-28-oic acid - Compound Card

3beta-acetoxy tetraxer-14-en-28-oic acid

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3beta-acetoxy tetraxer-14-en-28-oic acid

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpenoid
Canonical Smiles CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC[C@@]2(C1=CC[C@@]1(C2CC(C)(C)CC1)C(=O)O)C)C)C
InChI InChI=1S/C32H50O4/c1-20(33)36-25-12-15-29(6)21(28(25,4)5)9-13-30(7)22(29)10-14-31(8)23(30)11-16-32(26(34)35)18-17-27(2,3)19-24(31)32/h11,21-22,24-25H,9-10,12-19H2,1-8H3,(H,34,35)/t21?,22?,24?,25-,29-,30+,31+,32+/m0/s1
InChIKey UROPGAQBZGIPQC-FIFILXLJSA-N
Formula C32H50O4
HBA 3
HBD 1
MW 498.75
Rotatable Bonds 2
TPSA 63.6
LogP 7.8
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 36
Formal Charge 0
Fraction CSP3 0.88
Exact Mass 498.37
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Croton macrostachyus Euphorbiaceae Plantae 1704622

Showing of synonyms

  • Yibralign Z, Fiseha A. (2007). Phytochemical investigation on the stem bark of Croton macrostachyus (Bisana). M.Sc. Thesis, Addis Ababa University, Ethiopia,2007. [View] [PubMed]
Pubchem: 129904914

No compound-protein relationship available.

Structure

SMILES: C1CCCC(CC2)C1C(C2C=34)CCC4C5C(CC3)CCCC5

Level: 0

Mol. Weight: 498.75 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.4
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.8
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.66

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.33
Plasma Protein Binding
90.45
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
Substrate
OATP1B1
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
1.56
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.07
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.51
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.99
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-286.06
Rat (Acute)
2.22
Rat (Chronic Oral)
2.18
Fathead Minnow
4.03
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
485.99
Hydration Free Energy
-3.02
Log(D) at pH=7.4
4.32
Log(P)
7.74
Log S
-7.05
Log(Vapor Pressure)
-8.58
Melting Point
262.36
pKa Acid
6.83
pKa Basic
7.96
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 3 0.7046
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 3 0.7046
Lactaldehyde dehydrogenase P25553 ALDA_ECOLI Escherichia coli 3 0.7020
Lactaldehyde dehydrogenase P25553 ALDA_ECOLI Escherichia coli 3 0.7020

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