Obtusifoliyl acetate - Compound Card

Obtusifoliyl acetate

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Obtusifoliyl acetate

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles CC(=O)O[C@H]1CC[C@]2(C([C@@H]1C)CCC1=C2CC[C@]2([C@@]1(C)CCC2C(CCC(=C)C(C)C)C)C)C
InChI InChI=1S/C32H52O2/c1-20(2)21(3)10-11-22(4)25-14-18-32(9)28-13-12-26-23(5)29(34-24(6)33)16-17-30(26,7)27(28)15-19-31(25,32)8/h20,22-23,25-26,29H,3,10-19H2,1-2,4-9H3/t22?,23-,25?,26?,29-,30-,31+,32-/m0/s1
InChIKey QZHIABMWLYKDJA-YWKBCZHCSA-N
Formula C32H52O2
HBA 2
HBD 0
MW 468.77
Rotatable Bonds 6
TPSA 26.3
LogP 8.91
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 0.84
Exact Mass 468.4
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Liatris spicata Asteraceae Plantae 886939

Showing of synonyms

  • Ezzat M.I, Ezzat S.M, et al. (2017). In vitro evaluation of cytotoxic activity of the ethanol extract and isolated compounds from the corms of Liatris spicata (L.) willd on HepG2. Natural product research,2017, 31(11), 1325-1328. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3=C2CCC4C3CCCC4

Level: 0

Mol. Weight: 468.77 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.84
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.66
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.35

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.89
Plasma Protein Binding
96.6
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
5.78
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.82
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.4
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
6.94
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
Safe
T. Pyriformis
-144.18
Rat (Acute)
1.92
Rat (Chronic Oral)
1.52
Fathead Minnow
4.44
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
444.76
Hydration Free Energy
-2.87
Log(D) at pH=7.4
7.11
Log(P)
9.45
Log S
-7.05
Log(Vapor Pressure)
-7.02
Melting Point
109.21
pKa Acid
12.67
pKa Basic
6.23
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Vitamin D(3) 25-hydroxylase C4B644 CPVDH_PSEAH Pseudonocardia autotrophica 3 0.8629
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8473
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8258
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8160
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7960
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7922
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7829
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.7735
Nuclear receptor ROR-alpha P35398 RORA_HUMAN Homo sapiens 5 0.7599
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7486
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7292
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7265
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7258
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7145
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7109

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