Isospathulenol - Compound Card

Isospathulenol

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Isospathulenol

Structure
Zoomed Structure
  • Family: Plantae - Lamiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Sesquiterpene
Canonical Smiles CC1=C2CC[C@]([C@H]2[C@H]2[C@@H](CC1)C2(C)C)(C)O
InChI InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h11-13,16H,5-8H2,1-4H3/t11-,12-,13-,15+/m1/s1
InChIKey FPRYGNYXOFHMLF-BHPKHCPMSA-N
Formula C15H24O
HBA 1
HBD 1
MW 220.36
Rotatable Bonds 0
TPSA 20.23
LogP 3.53
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 16
Formal Charge 0
Fraction CSP3 0.87
Exact Mass 220.18
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Thymus broussonetii Lamiaceae Plantae 751869

Showing of synonyms

  • Saad A, Fadli M, et al. (2010). Anticandidal activity of the essential oils of Thymus maroccanus and Thymus broussonetii and their synergism with amphotericin B and fluconazol. Phytomedicine,2010,17(13),1057-1060. [View] [PubMed]
Pubchem: 102303030
Chebi: 167423
Nmrshiftdb2: 60033295

No compound-protein relationship available.

Structure

SMILES: C12C(C1)CCC=C3C2CCC3

Level: 0

Mol. Weight: 220.36 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.65
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.12
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.65

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.61
Plasma Protein Binding
45.11
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
16.63
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.32
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.24
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.93
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
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
0.81
Rat (Acute)
1.82
Rat (Chronic Oral)
1.28
Fathead Minnow
3.8
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
286.68
Hydration Free Energy
-2.73
Log(D) at pH=7.4
3.6
Log(P)
3.8
Log S
-3.48
Log(Vapor Pressure)
-2.87
Melting Point
118.89
pKa Acid
12.28
pKa Basic
8.74
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8374
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8374
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7394
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7394
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7353
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7353

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