Friedelanol methyl ether - Compound Card

Friedelanol methyl ether

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Friedelanol methyl ether

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpenoid
Canonical Smiles CO[C@]1(C)CCC2[C@]([C@H]1C)(C)CC(=C)C1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1(C2CC(C)(C)CC1)C)C
InChI InChI=1S/C33H56O/c1-22-20-30(7)23(2)33(10,34-11)13-12-24(30)29(6)17-19-31(8)25-21-27(3,4)14-15-28(25,5)16-18-32(31,9)26(22)29/h23-26H,1,12-21H2,2-11H3/t23-,24?,25?,26?,28-,29+,30-,31+,32-,33-/m1/s1
InChIKey SXUXOGUAUVDMIN-YKRAIHSHSA-N
Formula C33H56O
HBA 1
HBD 0
MW 468.81
Rotatable Bonds 1
TPSA 9.23
LogP 9.46
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 0.94
Exact Mass 468.43
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Drypetes gerrardii Euphorbiaceae Plantae 992685

Showing of synonyms

  • Ng’ang’a MM, Chhabra S, et al. (2008). Chemical constituents from the leaves of Drypetes gerrardii. Biochemical Systematics and Ecology,2008,36,320-322. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCCC(CC2=C)C1C3CCC(C4C23)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 468.81 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.79
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.560
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.4

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.700
Plasma Protein Binding
88.27
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
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
10.620
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.640
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.740
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
6.820
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
-109.100
Rat (Acute)
2.300
Rat (Chronic Oral)
1.060
Fathead Minnow
4.280
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
407.520
Hydration Free Energy
-2.650
Log(D) at pH=7.4
7.780
Log(P)
9.07
Log S
-8.03
Log(Vapor Pressure)
-7.38
Melting Point
246.35
pKa Acid
14.24
pKa Basic
8.26
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 3 0.8458
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 3 0.8458
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7566
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7566
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7483
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7483
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7450
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7450

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