Olean-12-ene-3,16,23-triol - Compound Card

Olean-12-ene-3,16,23-triol

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Olean-12-ene-3,16,23-triol

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Pentacyclic Triterpenoid
Canonical Smiles OC[C@@]1(C)[C@@H](O)CC[C@]2(C1CC[C@@]1(C2CC=C2[C@@]1(C)C[C@@H](O)[C@@]1(C2CC(CC1)(C)C)C)C)C
InChI InChI=1S/C30H50O3/c1-25(2)14-15-26(3)20(16-25)19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-29(22,6)30(19,7)17-24(26)33/h8,20-24,31-33H,9-18H2,1-7H3/t20?,21?,22?,23-,24+,26-,27-,28+,29+,30+/m0/s1
InChIKey GMXPHAOPJVFJHL-XHLDIYBWSA-N
Formula C30H50O3
HBA 3
HBD 3
MW 458.73
Rotatable Bonds 1
TPSA 60.69
LogP 6.11
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 33
Formal Charge 0
Fraction CSP3 0.93
Exact Mass 458.38
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Eriosema glomerata Leguminosae/Fabaceae Plantae 109225

Showing of synonyms

  • Awouafack MD, Kouam SF, et al. (2008). Antimicrobial prenylated dihydrochalcones from Eriosema glomerata.. Planta medica,2008, 74(1), 50-54. [View] [PubMed]

No compound-protein relationship available.

Structure

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

Level: 0

Mol. Weight: 458.73 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.83
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
-2.83

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.38
Plasma Protein Binding
75.96
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-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
11.14
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.28
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.79
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.93
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
Toxic
T. Pyriformis
-82.74
Rat (Acute)
2.47
Rat (Chronic Oral)
1.75
Fathead Minnow
3.86
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
453.87
Hydration Free Energy
-2.97
Log(D) at pH=7.4
5.24
Log(P)
6.34
Log S
-5.99
Log(Vapor Pressure)
-8.77
Melting Point
265.03
pKa Acid
11.57
pKa Basic
7.95
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.8747
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 3 0.8371
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7903
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7857
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.7440
Multidrug transporter MdfA P0AEY8 MDFA_ECOLI Escherichia coli 3 0.7383
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7334
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7257

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