Olean-12-en-3beta-decanoate - Compound Card

Olean-12-en-3beta-decanoate

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Olean-12-en-3beta-decanoate

Structure
Zoomed Structure
  • Family: Plantae - Sapotaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Pentacyclic Triterpene
Canonical Smiles CCCCCCCCC(=O)OC1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C
InChI InChI=1S/C39H68O2/c1-10-11-12-13-14-15-16-33(40)41-32-20-21-37(7)30(35(32,4)5)19-22-39(9)31(37)18-17-28-29-27-34(2,3)23-24-36(29,6)25-26-38(28,39)8/h28-32H,10-27H2,1-9H3/t28-,29+,30+,31-,32?,36-,37+,38-,39-/m1/s1
InChIKey OPTOZQXHJDCRKN-VXQINHCMSA-N
Formula C39H68O2
HBA 2
HBD 0
MW 568.97
Rotatable Bonds 8
TPSA 26.3
LogP 11.55
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 41
Formal Charge 0
Fraction CSP3 0.97
Exact Mass 568.52
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Baillonella toxisperma (Pierre) Sapotaceae Plantae 568230

Showing of synonyms

  • Pierre Yemback, Kenneth O. Eyong, et al. (2023). Lupane derivatives: Design, isolation, synthesis and evaluation of antiplasmodial activity against Plasmodium falciparum 3D7 strain. Phytochemistry Letters, 2023, 57, 26-35. [View]

No compound-protein relationship available.

Structure

SMILES: C1CCCC(CC2)C1C(C2C34)CCC3C5C(CC4)CCCC5

Level: 0

Mol. Weight: 568.97 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.81
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.63
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-0.53

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.29
Plasma Protein Binding
100.88
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
4.51
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.23
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.66
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
7.17
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
-3746.35
Rat (Acute)
2.22
Rat (Chronic Oral)
1.85
Fathead Minnow
14.55
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
397.51
Hydration Free Energy
-2.88
Log(D) at pH=7.4
9.27
Log(P)
11.88
Log S
-7.96
Log(Vapor Pressure)
-8.97
Melting Point
180.17
pKa Acid
13.86
pKa Basic
6.92
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 0.9271
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8219
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8133
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7873
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.7555
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7520
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7334

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