Olean-3-oleil-12,18 diene - Compound Card

Olean-3-oleil-12,18 diene

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Olean-3-oleil-12,18 diene

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Phenolic
Canonical Smiles CCCCCCCC/C=C\CCCCCCCC(=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(C2=CC(C)(C)CC1)C)C)C
InChI InChI=1S/C48H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(49)50-41-29-30-46(7)39(44(41,4)5)28-31-48(9)40(46)27-26-37-38-36-43(2,3)32-33-45(38,6)34-35-47(37,48)8/h17-18,26,36,39-41H,10-16,19-25,27-35H2,1-9H3/b18-17-/t39-,40+,41-,45+,46-,47+,48+/m0/s1
InChIKey RIBBWKBSNYNTEI-DKXIWLPNSA-N
Formula C48H80O2
HBA 2
HBD 0
MW 689.17
Rotatable Bonds 16
TPSA 26.3
LogP 14.68
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 50
Formal Charge 0
Fraction CSP3 0.85
Exact Mass 688.62
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Erigeron floribundus Asteraceae Plantae 91244

Showing of synonyms

  • Berto C, Maggi F, et al. (2014). Phenolic constituents of Erigeron floribundus (Asteraceae), a Cameroonian medicinal plant.. Natural Product Communications, 2014, 9(12), 1691-1964. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCCC(C=1C=23)CCC3C4C(CC2)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 689.17 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.69
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.57
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
163.05

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.6
Plasma Protein Binding
111.68
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
Non-Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
0.49
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.91
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.92
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
7.2
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
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
-300843.48
Rat (Acute)
2.53
Rat (Chronic Oral)
1.99
Fathead Minnow
391.13
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
32437.24
Hydration Free Energy
-2.92
Log(D) at pH=7.4
9.75
Log(P)
16.03
Log S
-7.94
Log(Vapor Pressure)
-1007.18
Melting Point
94.97
pKa Acid
10.95
pKa Basic
5.35
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 0.8291
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7917
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7786
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7671
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.7561
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7353
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7335
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7082

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