Alpha-amyrinone acetate - Compound Card

Alpha-amyrinone acetate

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Alpha-amyrinone acetate

Structure
Zoomed Structure
  • Family: Plantae - Lamiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpenoid
Canonical Smiles CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C
InChI InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24+,25-,26+,27+,29-,30+,31-,32-/m1/s1
InChIKey UDXDFWBZZQHDRO-NSTYLNEOSA-N
Formula C32H52O2
HBA 2
HBD 0
MW 468.77
Rotatable Bonds 1
TPSA 26.3
LogP 8.6
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 0.91
Exact Mass 468.4
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Ocimum kilimandscharicum Lamiaceae Plantae 1224218
2 Morus mesozygia Moraceae Plantae 3054370
3 Omphalocarpum elatum Sapotaceae Plantae 2708914

Showing of synonyms

  • Makenzi AM, Manguro LOA, et al. (2019). Chemical constituents of Ocimum kilimandscharicum Guerke acclimatized in Kakamega forest, Kenya. Bull. Chem. Soc. Ethiop. 2019, 33(3), 527-539. [View]
  • Sandjo LP, Fru CG, et al. (2014). Elatumic acid: a new ursolic acid congener from Omphalocarpum elatum Miers (Sapotaceae).. Zeitschrift fur Naturforschung. C, Journal of biosciences,2014, 69(7-8), 276-282. [View] [PubMed]
  • Fozing CDA (2009). Prenylated arylbenzofuran derivatives from Morus mesozygia with antioxidant activity.. Phytochemistry,2009, 70(2), 216-221. [View] [PubMed]
Pubchem: 92842
Chebi: 179068
Nmrshiftdb2: 60018560
CPRiL: 146434
Structure

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

Level: 0

Mol. Weight: 468.77 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.9
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.61
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.18

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.06
Plasma Protein Binding
90.18
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-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
8.08
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.08
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.64
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
6.55
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
-136.95
Rat (Acute)
1.84
Rat (Chronic Oral)
1.43
Fathead Minnow
3.93
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
460.98
Hydration Free Energy
-2.7
Log(D) at pH=7.4
7.64
Log(P)
8.62
Log S
-7.46
Log(Vapor Pressure)
-7.78
Melting Point
186.93
pKa Acid
12.67
pKa Basic
7.07

No predicted protein targets found for this compound.

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