3-O-acetyl erythrodiol - Compound Card

3-O-acetyl erythrodiol

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3-O-acetyl erythrodiol

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Pentacyclic Triterpene
Canonical Smiles OC[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)C)(C)C
InChI InChI=1S/C32H52O3/c1-21(34)35-26-12-13-29(6)24(28(26,4)5)11-14-31(8)25(29)10-9-22-23-19-27(2,3)15-17-32(23,20-33)18-16-30(22,31)7/h9,23-26,33H,10-20H2,1-8H3/t23-,24?,25+,26-,29-,30+,31+,32+/m0/s1
InChIKey HXBWNAVRXULPIK-HTQKRWCJSA-N
Formula C32H52O3
HBA 3
HBD 1
MW 484.77
Rotatable Bonds 2
TPSA 46.53
LogP 7.71
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 35
Formal Charge 0
Fraction CSP3 0.91
Exact Mass 484.39
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Alchornea cordifolia Euphorbiaceae Plantae 316697

Showing of synonyms

  • Siwe-Noundou X, Musyoka TM, et al. (2019). Anti-HIV-1 integrase potency of methylgallate from Alchornea cordifolia using in vitro and in silico approaches.. Scientific reports,2019, 9(1), 4718. [View] [PubMed]
Pubchem: 118796402
Nmrshiftdb2: 60075796

No compound-protein relationship available.

Structure

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

Level: 0

Mol. Weight: 484.77 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.95
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.65
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.37

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.78
Plasma Protein Binding
84.21
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
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
7.51
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.66
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.12
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
6.84
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
-204.13
Rat (Acute)
2.07
Rat (Chronic Oral)
1.42
Fathead Minnow
4.07
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
481.19
Hydration Free Energy
-2.89
Log(D) at pH=7.4
6.39
Log(P)
7.22
Log S
-6.92
Log(Vapor Pressure)
-8.33
Melting Point
227.65
pKa Acid
11.99
pKa Basic
6.91
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7772
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7703
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.7419
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7372
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7293

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