Palustrol - Compound Card

Palustrol

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Palustrol

Structure
Zoomed Structure
  • Family: Plantae - Burseraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Sesquiterpene
Canonical Smiles C[C@@H]1CC[C@]2([C@@H]1[C@H]1[C@H](C1(C)C)CC[C@@H]2C)O
InChI InChI=1S/C15H26O/c1-9-7-8-15(16)10(2)5-6-11-13(12(9)15)14(11,3)4/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12+,13-,15+/m1/s1
InChIKey QWRTXOOFEHOROQ-BFWDZPHWSA-N
Formula C15H26O
HBA 1
HBD 1
MW 222.37
Rotatable Bonds 0
TPSA 20.23
LogP 3.47
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 16
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 222.2
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Commiphora quadricincta Burseraceae Plantae 2248429

Showing of synonyms

  • Assad YOH, Torto B, et al. (1997). Seasonal variation in the essential oil composition of Commiphora quadricincta and its effect on the maturation of immature adults of the desert locust, Schistocerca gregaria. Phytochemistry,1997,44(5),833-841. [View] [PubMed]
Pubchem: 9794494
Nmrshiftdb2: 60032487

No compound-protein relationship available.

Structure

SMILES: C12C(C1)CCCC3C2CCC3

Level: 0

Mol. Weight: 222.37 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.71
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.19
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.56

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.63
Plasma Protein Binding
56.34
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
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
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
20.78
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.79
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.27
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.4
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
1.19
Rat (Acute)
2.09
Rat (Chronic Oral)
1.03
Fathead Minnow
3.7
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
269.13
Hydration Free Energy
-2.0
Log(D) at pH=7.4
3.87
Log(P)
4.24
Log S
-3.6
Log(Vapor Pressure)
-2.61
Melting Point
109.91
pKa Acid
11.3
pKa Basic
9.25
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Abscisic acid receptor PYL10 Q8H1R0 PYL10_ARATH Arabidopsis thaliana 3 0.7640
Abscisic acid receptor PYL10 Q8H1R0 PYL10_ARATH Arabidopsis thaliana 3 0.7640
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7412
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7412
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7309
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7309
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7309
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7309
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7104
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7104

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